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NWChem Related Publications

NWChem-related publications are publications detected via a Web-based search that either acknowledge or use NWChem.

2014

  • Ali ST, L Antonov, and WMF Fabian. 2014. "Phenol–Quinone Tautomerism in (Arylazo)naphthols and the Analogous Schiff Bases: Benchmark Calculations." The Journal of Physical Chemistry A 118:778-789.
  • Anishchenko V, V Rybachenko, K Chotiy, and A Redko. 2014. "DFT Calculation and Assignment of Vibrational Spectra of Aryl and Alkyl Chlorophosphates." Central European Journal of Chemistry 12:153-163.
  • Aquino FW, and GC Schatz. 2014. "Time-Dependent Density Functional Methods for Raman Spectra in Open-Shell Systems." The Journal of Physical Chemistry A 118:517-525.
  • Berardo E, H-S Hu, SA Shevlin, SM Woodley, K Kowalski, and MA Zwijnenburg. 2014. "Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description." Journal of Chemical Theory and Computation 10:1189-1199.
  • Bogatko S, E Cauët, P Geerlings, and F De Proft. 2014. "On the Coupling of Solvent Characteristics to the Electronic Structure of Solute Molecules." Physical Chemistry Chemical Physics 16:3807-3814.
  • Boulanger P, D Jacquemin, I Duchemin, and X Blase. 2014. "Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe–Salpeter Approach." Journal of Chemical Theory and Computation 10:1212-1218.
  • Bryantsev VS, J Uddin, V Giordani, W Walker, GV Chase, and D Addison. 2014. "Predicting the Electrochemical Behavior of Lithium Nitrite in Acetonitrile with Quantum Chemical Methods." Journal of the American Chemical Society 136:3087-3096.
  • Butchosa C, TO McDonald, AI Cooper, DJ Adams, and MA Zwijnenburg. 2014. "Shining a Light on s-Triazine-Based Polymers." The Journal of Physical Chemistry C 118:4314-4324.
  • Canneaux S, F Bohr, and E Henon. 2014. "KiSThelP: A Program to Predict Thermodynamic Properties and Rate Constants from Quantum Chemistry Results." Journal of Computational Chemistry. 35:82-93.
  • Chandiramouli R, and BG Jeyaprakash. 2014. "A DFT Study on Structural and Electronic Properties of Mn Substituted CdO Nanoclusters." The European Physical Journal D 68:1-9.
  • Chen J, Y Xu, and D Wang. 2014. "A Multilayered Representation, Quantum Mechanical and Molecular Mechanics Study of the CH3F + OH- Reaction in Water." Journal of Computational Chemistry 35:445-450.
  • Cincinelli R, L Musso, L Merlini, G Giannini, L Vesci, FM Milazzo, N Carenini, P Perego, S Penco, R Artali, F Zunino, C Pisano, and S Dallavalle. 2014. "7-Azaindole-1-carboxamides as a New Class of PARP-1 Inhibitors." Bioorganic & Medicinal Chemistry 22:1089-1103.
  • Davis JBA, SL Horswell, and RL Johnston. 2014. "Global Optimization of 8–10 Atom Palladium–Iridium Nanoalloys at the DFT Level." The Journal of Physical Chemistry A 118:208-214.
  • De Luca G, F Bisignano, A Figoli, F Galiano, E Furia, R Mancuso, O Saoncella, M Carraro, M Bonchio, and B Gabriele. 2014. "Bromide Ion Exchange with a Keggin Polyoxometalate on Functionalized Polymeric Membranes: A Theoretical and Experimental Study." The Journal of Physical Chemistry B 118:2396-2404.
  • De Luca G, F Bisignano, F Paone, and S Curcio. 2014. "Multi-Scale Modeling of Protein Fouling in Ultrafiltration Process." Journal of Membrane Science 452:400-414.
  • Dee DM, and WC Ermler. 2014. "Configuration Interaction Calculations on the Cyclic Carbon Clusters C8, C10, Pt@C8 and Pt@C10 and Their Anionic Forms." Computational and Theoretical Chemistry 1030:33-37.
  • Elsässer B, G Fels, and JH Weare. 2014. "QM/MM Simulation (B3LYP) of the RNase A Cleavage-Transesterification Reaction Supports a Triester AN + DN Associative Mechanism with an O2' H Internal Proton Transfer." Journal of the American Chemical Society 136:927-936.
  • Ginovska-Pangovska B, M-H Ho, JC Linehan, Y Cheng, M Dupuis, S Raugei, and WJ Shaw. 2014. "Molecular Dynamics Study of the Proposed Proton Transport Pathways in [FeFe]-Hydrogenase." Biochimica et Biophysica Acta (BBA) - Bioenergetics 1837:131-138.
  • Götz AW, MA Clark, and RC Walker. 2014. "An Extensible Interface for QM/MM Molecular Dynamics Simulations with AMBER." Journal of Computational Chemistry 35:95-108.
  • Govind N, and WA de Jong. 2014. "Simulating Cl K-Edge X-Ray Absorption Spectroscopy in MCl62- (M = U, Np, Pu) Complexes and UOCl5 - Using Time-Dependent Density Functional Theory." Theoretical Chemistry Accounts 133:Article No.1463.
  • Han YS, and V Tomar. 2014. "An ab initio Study of the Structure–Strength Correlation in Impact Damaged SiC Grain Boundaries." Computational Materials Science 82:331-336.
  • Idzik K, T Licha, V Lukeš, P Rapta, J Frydel, M Schaffer, E Taeuscher, R Beckert, and L Dunsch. 2014. "Synthesis and Optical Properties of Various Thienyl Derivatives of Pyrene." Journal of Fluorescence 24:153-160.
  • Kim J, and J Kim. 2014. "Density Functional and Multireference Ab Initio Study of the Ground and Excited States of Ru2." Chemical Physics Letters 592:24-29.
  • Klingsporn JM, N Jiang, EA Pozzi, MD Sonntag, D Chulhai, T Seideman, L Jensen, MC Hersam, and RP Van Duyne. 2014. "Intramolecular Insight into Adsorbate–Substrate Interactions via Low-Temperature, Ultrahigh-Vacuum Tip-Enhanced Raman Spectroscopy." Journal of the American Chemical Society 136:3881-3887.
  • Kokalj A, S Peljhan, and J Koller. 2014. "The Effect of Surface Geometry of Copper on Dehydrogenation of Benzotriazole. Part II." The Journal of Physical Chemistry C 118:944-954.
  • Lebon E, R Sylvain, RE Piau, C Lanthony, J Pilmé, P Sutra, M Boggio-Pasqua, J-L Heully, F Alary, A Juris, and A Igau. 2014. "Phosphoryl Group as a Strong ð-Donor Anionic Phosphine-Type Ligand: A Combined Experimental and Theoretical Study on Long-Lived Room Temperature Luminescence of the [Ru(tpy)(bpy)(Ph2PO)]+ Complex." Inorganic Chemistry 53:1946-1948.
  • Leang SS, AP Rendell, and MS Gordon. 2014. "Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi." Journal of Chemical Theory and Computation 10:908-912.
  • Lee H, and V Tomar. 2014. "Understanding the Influence of Grain Boundary Thickness Variation on the Mechanical Strength of a Nickel-Doped Tungsten Grain Boundary." International Journal of Plasticity 53:135-147.
  • Leng C, H Qin, Y Si, and Y Zhao. 2014. "Theoretical Prediction of the Rate Constants for Exciton Dissociation and Charge Recombination to a Triplet State in PCPDTBT with Different Fullerene Derivatives." The Journal of Physical Chemistry C 118:1843-1855.
  • Li H, Z Wu, and MT Lusk. 2014. "Dangling Bond Defects: The Critical Roadblock to Efficient Photoconversion in Hybrid Quantum Dot Solar Cells." The Journal of Physical Chemistry C 118:46-53.
  • Liu Y-R, H Wen, T Huang, X-X Lin, Y-B Gai, C-J Hu, W-J Zhang, and W Huang. 2014. "Structural Exploration of Water, Nitrate/Water, and Oxalate/Water Clusters with Basin-Hopping Method Using a Compressed Sampling Technique." The Journal of Physical Chemistry A 118:508-516.
  • Lourderaj U, R Sun, SC Kohale, GL Barnes, WA de Jong, TL Windus, and WL Hase. 2014. "The VENUS/NWChem Software Package. Tight Coupling between Chemical Dynamics Simulations and Electronic Structure Theory." Computer Physics Communications 185:1074-1080.
  • Lucena AF, SO Odoh, J Zhao, J Marçalo, G Schreckenbach, and JK Gibson. 2014. "Oxo-Exchange of Gas-Phase Uranyl, Neptunyl, and Plutonyl with Water and Methanol." Inorganic Chemistry 53:2163-2170.
  • Lushchekina SV, AV Nemukhin, SD Varfolomeev, and P Masson. 2014. "Molecular Modeling Evidence for His438 Flip in the Mechanism of Butyrylcholinesterase Hysteretic Behavior." Journal of Molecular Neuroscience 52:434-445.
  • Milosavljević AR, VZ Cerovski, ML Ranković, F Canon, L Nahon, and A Giuliani. 2014. "VUV Photofragmentation of Protonated Leucine-Enkephalin Peptide Dimer Below Ionization Energy." The European Physical Journal D 68:1-6.
  • Nagarajan V, R Chandiramouli, S Sriram, and P Gopinath. 2014. "Quantum Chemical Studies on the Structural and Electronic Properties of Nickel Sulphide and Iron Sulphide Nanoclusters." Journal of Nanostructure in Chemistry 4:Article No. 87.
  • Nikitin A, Y Milchevskiy, and A Lyubartsev. 2014. "A New AMBER-Compatible Force Field Parameter Set for Alkanes." Journal of Molecular Modeling 20: Article No. 2143.
  • Niu S, D-L Huang, PD Dau, H-T Liu, L-S Wang, and T Ichiye. 2014. "Assessment of Quantum Mechanical Methods for Copper and Iron Complexes by Photoelectron Spectroscopy." Journal of Chemical Theory and Computation 10:1283-1291.
  • Nugroho A, and H Morita. 2014. "Circular Dichroism Calculation for Natural Products." Journal of Natural Medicines 68:1-10.
  • Pederzoli M, L Sobek, J Brabec, K Kowalski, L Cwiklik, and J Pittner. 2014. "Fluorescence of PRODAN in Water: A Computational QM/MM MD Study." Chemical Physics Letters 597:57-62.
  • Peljhan S, J Koller, and A Kokalj. 2014. "The Effect of Surface Geometry of Copper on Adsorption of Benzotriazole and Cl. Part I." The Journal of Physical Chemistry C 118:933-943.
  • Pham T, KA Forrest, J Eckert, PA Georgiev, A Mullen, R Luebke, AJ Cairns, Y Belmabkhout, JF Eubank, K McLaughlin, W Lohstroh, M Eddaoudi, and B Space. 2014. "Investigating the Gas Sorption Mechanism in an rht-Metal–Organic Framework through Computational Studies." The Journal of Physical Chemistry C 118:439-456.
  • Rusu VH, VAC Horta, BAC Horta, RD Lins, and R Baron. 2014. "MDWiZ: A Platform for the Automated Translation of Molecular Dynamics Simulations." Journal of Molecular Graphics and Modelling 48:80-86.
  • Sangha AK, BH Davison, RF Standaert, MF Davis, JC Smith, and JM Parks. 2014. "Chemical Factors That Control Lignin Polymerization." The Journal of Physical Chemistry B 118:164-170.
  • Shan T-R, ACT van Duin, and AP Thompson. 2014. "Development of a ReaxFF Reactive Force Field for Ammonium Nitrate and Application to Shock Compression and Thermal Decomposition." The Journal of Physical Chemistry A 118:1469-1478.
  • Shoji M, K Hanaoka, Y Ujiie, W Tanaka, D Kondo, H Umeda, Y Kamoshida, M Kayanuma, K Kamiya, K Shiraishi, Y Machida, T Murakawa, and H Hayashi. 2014. "A QM/MM Study of the L-Threonine Formation Reaction of Threonine Synthase: Implications into the Mechanism of the Reaction Specificity." Journal of the American Chemical Society 136:4525-4533.
  • Sun H, and J Autschbach. 2014. "Electronic Energy Gaps for p-Conjugated Oligomers and Polymers Calculated with Density Functional Theory." Journal of Chemical Theory and Computation 10:1035-1047.
  • Sun R, MR Siebert, L Xu, SD Chambreau, GL Vaghjiani, H Lischka, J Liu, and WL Hase. 2014. "Direct Dynamics Simulation of the Activation and Dissociation of 1,5-Dinitrobiuret (HDNB)." The Journal of Physical Chemistry A 118:2228-2236.
  • Talin AA, A Centrone, AC Ford, ME Foster, V Stavila, P Haney, RA Kinney, V Szalai, F El Gabaly, HP Yoon, F Leonard, and MD Allendorf. 2014. "Tunable Electrical Conductivity in Metal-Organic Framework Thin-Film Devices." Science 343:66-69.
  • Thibault J, D Roe, J Facelli, and T Cheatham, III. 2014. "Data Model, Dictionaries, and Desiderata for Biomolecular Simulation Data Indexing and Sharing." Journal of Cheminformatics 6:1-23.
  • Tisserant J-N, R Hany, E Wimmer, A Sánchez-Ferrer, J Adamcik, G Wicht, F Nüesch, D Rentsch, A Borgschulte, R Mezzenga, and J Heier. 2014. "Diyne-Functionalized Fullerene Self-Assembly for Thin Film Solid-State Polymerization." Macromolecules 47:721-728.
  • Van Oosten B, D Marquardt, I Komljenovic, JP Bradshaw, E Sternin, and TA Harroun. 2014. "Small Molecule Interaction with Lipid Bilayers: A Molecular Dynamics Study of Chlorhexidine." Journal of Molecular Graphics and Modelling 48:96-104.
  • Weiss PA, DW Silverstein, and L Jensen. 2014. "Non-Condon Effects on the Doubly Resonant Sum Frequency Generation of Rhodamine 6G." The Journal of Physical Chemistry Letters 5:329-335.
  • Wen H, Y-R Liu, K-M Xu, T Huang, C-J Hu, W-J Zhang, and W Huang. 2014. "Probing the 2D-to-3D Structural Transition in Gold Clusters with a Single Sulfur Atom: AuxS0,±1 (x = 1-10)." RSC Advances 4:15066-15076.
  • Wood CJ, KCD Robson, PIP Elliott, CP Berlinguette, and EA Gibson. 2014. "Novel Triphenylamine-Modified Ruthenium(II) Terpyridine Complexes for Nickel Oxide-Based Cathodic Dye-Sensitized Solar Cells." RSC Advances 4:5782-5791.
  • Zervou M, Z Cournia, C Potamitis, G Patargias, S Durdagi, SG Grdadolnik, and T Mavromoustakos. 2014. "Insights into the Molecular Basis of Action of the AT1 Antagonist Losartan Using a Combined NMR Spectroscopy and Computational Approach." Biochimica et Biophysica Acta (BBA) - Biomembranes 1838:1031-1046.
  • Zhou J, D Riccardi, A Beste, JC Smith, and JM Parks. 2014. "Mercury Methylation by HgcA: Theory Supports Carbanion Transfer to Hg(II)." Inorganic Chemistry 53:772-777.

2013

  • Abad E, RK Zenn, and J Kästner. 2013. "Reaction Mechanism of Monoamine Oxidase from QM/MM Calculations." The Journal of Physical Chemistry B 117:14238-14246.
  • Agapito F, RC Santos, and JA Martinho Simões. 2013. "Energetics of Nonbonded Ortho Interactions in Alkylbenzenes." The Journal of Physical Chemistry A 117:2873-2878.
  • Agrawal P, A Tkatchenko, and L Kronik. 2013. "Pair-Wise and Many-Body Dispersive Interactions Coupled to an Optimally Tuned Range-Separated Hybrid Functional." Journal of Chemical Theory and Computation 9:3473-3478.
  • Ako AM, Y Lan, V Mereacre, E Ruiz, D Aravena, CE Anson, and AK Powell. 2013. "Spins on a Curved Surface: An FeIII14 Ferracalixarene." Dalton Transactions 42:9606-9612.
  • Alexandrov V, A Neumann, MM Scherer, and KM Rosso. 2013. "Electron Exchange and Conduction in Nontronite from First-Principles." The Journal of Physical Chemistry C 117:2032-2040.
  • Alexandrov V, and KM Rosso. 2013. "Insights into the Mechanism of Fe(II) Adsorption and Oxidation at Fe–Clay Mineral Surfaces from First-Principles Calculations." The Journal of Physical Chemistry C 117:22880-22886.
  • Ali N, S Krishnamoorthy, M Halappanavar, and J Daily. 2013. "Multi-Fault Tolerance for Cartesian Data Distributions." International Journal of Parallel Programming41:469-493.
  • Anouar E, S Raweh, I Bayach, M Taha, M Baharudin, F Di Meo, M Hasan, A Adam, N Ismail, J-F Weber, and P Trouillas. 2013. "Antioxidant Properties of Phenolic Schiff Bases: Structure–Activity Relationship and Mechanism of Action." Journal of Computer-Aided Molecular Design 27:951-964.
  • Anzini M, A Di Capua, S Valenti, S Brogi, M Rovini, G Giuliani, A Cappelli, S Vomero, L Chiasserini, A Sega, G Poce, G Giorgi, V Calderone, A Martelli, L Testai, L Sautebin, A Rossi, S Pace, C Ghelardini, L Di Cesare Mannelli, V Benetti, A Giordani, P Anzellotti, M Dovizio, P Patrignani, and M Biava. 2013. "Novel Analgesic/Anti-Inflammatory Agents: 1,5-Diarylpyrrole Nitrooxyalkyl Ethers and Related Compounds as Cyclooxygenase-2 Inhibiting Nitric Oxide Donors." Journal of Medicinal Chemistry 56:3191-3206.
  • Archambault C, and A Rochefort. 2013. "States Modulation in Graphene Nanoribbons through Metal Contacts." ACS Nano 7:5414-5420.
  • Arntsen C, R Reslan, S Hernandez, Y Gao, and D Neuhauser. 2013. "Direct Delocalization for Calculating Electron Transfer in Fullerenes." International Journal of Quantum Chemistry 113:1885-1889.
  • Asadchev A, and MS Gordon. 2013. "Fast and Flexible Coupled Cluster Implementation." Journal of Chemical Theory and Computation 9:3385-3392.
  • Armel V, J Rivnay, G Malliaras, and B Winther-Jensen. 2013. "Unexpected Interaction between PEDOT and Phosphonium Ionic Liquids." Journal of the American Chemical Society 135:11309-11313.
  • Atta-Fynn R, EJ Bylaska, and WA de Jong. 2013. "Importance of Counteranions on the Hydration Structure of the Curium Ion." The Journal of Physical Chemistry Letters 4:2166-2170.
  • Ayed T, F Réal, G Montavon, and N Galland. 2013. "Rationalization of the Solvation Effects on the AtO+ Ground-State Change." The Journal of Physical Chemistry B 117:10589-10595.
  • Ayed T, M Seydou, F Réal, G Montavon, and N Galland. 2013. "How Does the Solvation Unveil AtO+ Reactivity?" The Journal of Physical Chemistry B 117:5206-5211.
  • Avramopoulos A, H Reis, JM Luis, and MG Papadopoulos. 2013. "On the Vibrational Linear and Nonlinear Optical Properties of Compounds Involving Noble Gas Atoms: HXeOXeH, HXeOXeF, and FXeOXeF." Journal of Computational Chemistry 34:1446-1455.
  • Bass HM, SA Cramer, AS McCullough, KJ Bernstein, CR Murdock, and DM Jenkins. 2013. "Employing Dianionic Macrocyclic Tetracarbenes to Synthesize Neutral Divalent Metal Complexes." Organometallics 32:2160-2167.
  • Barkaline V, Y Douhaya, and A Tsakalof. 2013. "Computer Simulation Based Selection of Optimal Monomer for Imprinting of tri-O-acetiladenosine in Polymer Matrix: Vacuum Calculations." Journal of Molecular Modeling 19:359-369.
  • Beste A, and AC Buchanan Iii. 2013. "Computational Investigation of the Pyrolysis Product Selectivity for a-Hydroxy Phenethyl Phenyl Ether and Phenethyl Phenyl Ether: Analysis of Substituent Effects and Reactant Conformer Selection." The Journal of Physical Chemistry A 117:3235-3242.
  • Bhaskaran-Nair K, W Ma, S Krishnamoorthy, O Villa, HJJ van Dam, E Aprà, and K Kowalski. 2013. "Noniterative Multireference Coupled Cluster Methods on Heterogeneous CPU-GPU Systems." Journal of Chemical Theory and Computation 9:1949-1957.
  • Bhatta RS, DS Perry, and M Tsige. 2013. "Nanostructures and Electronic Properties of a High-Efficiency Electron-Donating Polymer." The Journal of Physical Chemistry A 117:12628-12634.
  • Bhatta RS, YY Yimer, DS Perry, and M Tsige. 2013. "Improved Force Field for Molecular Modeling of Poly(3-hexylthiophene)." The Journal of Physical Chemistry B 117:10035-10045.
  • Biggs JD, Y Zhang, D Healion, and S Mukamel. 2013. "Watching Energy Transfer in Metalloporphyrin Heterodimers Using Stimulated X-Ray Raman Spectroscopy." PNAS 110:15597-15601.
  • Bjornsson R, and M Bühl. 2013. "Electric Field Gradients of Transition Metal Complexes: Basis Set Uncontraction and Scalar Relativistic Effects." Chemical Physics Letters 559:112-116.
  • Blower PG, ST Ota, NA Valley, SR Wood, and GL Richmond. 2013. "Sink or Surf: Atmospheric Implications for Succinic Acid at Aqueous Surfaces." The Journal of Physical Chemistry A 117:7887-7903.
  • Bochevarov AD, E Harder, TF Hughes, JR Greenwood, DA Braden, DM Philipp, D Rinaldo, MD Halls, J Zhang, and RA Friesner. 2013. "Jaguar: A High-Performance Quantum Chemistry Software Program with Strengths in Life and Materials Sciences." International Journal of Quantum Chemistry 113:2110-2142.
  • Bogatko S, E Cauët, E Bylaska, G Schenter, J Fulton, and J Weare. 2013. "The Aqueous Ca2+ System, in Comparison with Zn2+, Fe3+, and Al3+: An Ab Initio Molecular Dynamics Study." Chemistry – A European Journal 19:3047-3060.
  • Boguslawski K, P Tecmer, G Barcza, Ö Legeza, and M Reiher. 2013. "Orbital Entanglement in Bond-Formation Processes." Journal of Chemical Theory and Computation 9:2959-2973.
  • Brancolini G, A Migliore, S Corni, M Fuentes-Cabrera, FJ Luque, and R Di Felice. 2013. "Dynamical Treatment of Charge Transfer through Duplex Nucleic Acids Containing Modified Adenines." ACS Nano 7:9396-9406.
  • Bryantsev VS. 2013. "Predicting the Stability of Aprotic Solvents in Li-Air Batteries: pKa Calculations of Aliphatic C-H Acids in Dimethyl Sulfoxide." Chemical Physics Letters 558:42-47.
  • Bryantsev VS, V Giordani, W Walker, J Uddin, I Lee, ACT van Duin, GV Chase, and D Addison. 2013. "Investigation of Fluorinated Amides for Solid–Electrolyte Interphase Stabilization in Li–O2 Batteries Using Amide-Based Electrolytes." The Journal of Physical Chemistry C 117:11977-11988.
  • Bryantsev VS, J Uddin, V Giordani, W Walker, D Addison, and GV Chase. 2013. "The Identification of Stable Solvents for Nonaqueous Rechargeable Li-Air Batteries." Journal of the Electrochemical Society 160:A160-171.
  • Buekenhoudt A, F Bisignano, G De Luca, P Vandezande, M Wouters, and K Verhulst. 2013. "Unravelling the Solvent Flux Behaviour of Ceramic Nanofiltration and Ultrafiltration Membranes." Journal of Membrane Science 439:36-47.
  • Bylaska EJ, JQ Weare, and JH Weare. 2013. "Extending Molecular Simulation Time Scales: Parallel in Time Integrations for High-Level Quantum Chemistry and Complex Force Representations." Journal of Chemical Physics 139:Article No. 074114.
  • Carl DR, and PB Armentrout. 2013. "Threshold Collision-Induced Dissociation of Hydrated Magnesium: Experimental and Theoretical Investigation of the Binding Energies for Mg2+ (H2O)x Complexes (x=2-10)." ChemPhysChem 14:681-697.
  • Cauët E, S Bogatko, J Liévin, F De Proft, and P Geerlings. 2013. "Electron-Attachment-Induced DNA Damage: Instantaneous Strand Breaks." The Journal of Physical Chemistry B 117:9669-9676.
  • Cazorla C, and SA Shevlin. 2013. "Accuracy of Density Functional Theory in the Prediction of Carbon Dioxide Adsorbent Materials." Dalton Transactions 42:4670-4676.
  • Champion J, A Sabatié-Gogova, F Bassal, T Ayed, C Alliot, N Galland, and G Montavon. 2013. "Investigation of Astatine(III) Hydrolyzed Species: Experiments and Relativistic Calculations." The Journal of Physical Chemistry A 117:1983-1990.
  • Chen X. 2013. "DNA Sequencing with Titanium Nitride Electrodes." International Journal of Quantum Chemistry 113:2295-2305.
  • Chen X. 2013. "Theoretical Electrical Conductivity of Hydrogen-Bonded Benzamide-Derived Molecules and Single DNA Bases." Journal of Biological Physics 39:607-624.
  • Cheng D, FR Negreiros, E Aprà, and A Fortunelli. 2013. "Computational Approaches to the Chemical Conversion of Carbon Dioxide." ChemSusChem 6:944-965.
  • Chuev GN, I Vyalov, and N Georgi. 2013. "Extraction of Atom-Atom Bridge and Direct Correlation Functions from Molecular Simulations: A Test for Ambient Water." Chemical Physics Letters 561-562:175-178.
  • Chen J, H Yin, D Wang, and M Valiev. 2013. "Water Assisted Reaction Mechanism of OH- with CCl4 in Aqueous Solution – Hybrid Quantum Mechanical and Molecular Mechanics Investigation." Chemical Physics Letters 559:30-34.
  • Ciavardini A, F Rondino, A Paladini, M Speranza, S Fornarini, M Satta, and S Piccirillo. 2013. "The effect of fluorine substitution on chiral recognition: interplay of CH···π, OH···π and CH···F interactions in gas-phase complexes of 1-aryl-1-ethanol with butan-2-ol." Physical Chemistry Chemical Physics 15:19360-19370.
  • Cioce CR, K McLaughlin, JL Belof, and B Space. 2013. "A Polarizable and Transferable PHAST N2 Potential for Use in Materials Simulation." Journal of Chemical Theory and Computation 9:5550-5557.
  • Colla CA, J Wimpenny, Q-Z Yin, JR Rustad, and WH Casey. 2013. "Calcium-Isotope Fractionation between Solution and Solids with Six, Seven or Eight Oxygens Bound to Ca(II)." Geochimica et Cosmochimica Acta 121:363-373.
  • Colussi AJ, S Enami, A Yabushita, MR Hoffmann, W-G Liu, H Mishra, and WA Goddard, III. 2013. "Tropospheric Aerosol as a Reactive Intermediate." Faraday Discussions 165:407-420.
  • Costa T, RE Di Paolo, LE Garner, AW Thomas, JAS Almeida, LLG Justino, AL Maçanita, GC Bazan, and HD Burrows. 2013. "Separating Solvent and Conformational Effects on the Photophysics of a Homologous Progression of N-Terminated Phenylenevinylene Oligomers." The Journal of Physical Chemistry C 117:18353-18366.
  • Crittenden DL. 2013. "A Hierarchy of Static Correlation Models." The Journal of Physical Chemistry A 117:3852-3860.
  • Cummings OT, and CD Wick. 2013. "Computational Study on the Effect of Alkyl Chain Length on Alkane–Water Interfacial Width." Chemical Physics Letters 556:65-69.
  • Curtis AD, AR Calchera, MC Asplund, and JE Patterson. 2013. "Observation of Sub-Surface Phenyl Rings in Polystyrene with Vibrationally Resonant Sum-Frequency Generation." Vibrational Spectroscopy 68:71-81.
  • Di Palma TM, and A Bende. 2013. "Vacuum Ultraviolet Photoionization and ab initio Investigations of Methyl Tert-Butyl Ether (MTBE) Clusters and MTBE-Water Clusters." Chemical Physics Letters 561-562:18-23.
  • Di Tommaso D. 2013. "The Molecular Self-Association of Carboxylic Acids in Solution: Testing the Validity of the Link Hypothesis Using a Quantum Mechanical Continuum Solvation Approach." CrystEngComm 15:6564-6577.
  • Dietrich P, T Wu, A Sumer, J Dumesic, J Jellinek, WN Delgass, F Ribeiro, and J Miller. 2013. "Aqueous Phase Glycerol Reforming with Pt and PtMo Bimetallic Nanoparticle Catalysts: The Role of the Mo Promoter." Topics in Catalysis 56:1814-1828.
  • DiLabio G, M Koleini, and E Torres. 2013. "Extension of the B3LYP–Dispersion-Correcting Potential Approach to the Accurate Treatment of Both Inter- and Intra-Molecular Interactions." Theoretical Chemistry Accounts 132:1-13.
  • Ding L, and AO Yazaydin. 2013. "The Effect of SO2 on CO2 Capture in Zeolitic Imidazolate Frameworks." Physical Chemistry Chemical Physics 15:11856-11861.
  • Doi K, E Togano, SS Xantheas, R Nakanishi, T Nagata, T Ebata, and Y Inokuchi. 2013. "Microhydration Effects on the Intermediates of the SN2 Reaction of Iodide Anion with Methyl Iodide." Angewandte Chemie International Edition 52:4380-4383.
  • Dodda LS, and U Lourderaj. 2013. "Modeling the Formaldehyde-Graphene Interaction Using a Formaldehyde-Pyrene System." Physical Chemistry Chemical Physics 15:17479-17486.
  • Domínguez A, B Aradi, T Frauenheim, V Lutsker, and TA Niehaus. 2013. "Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach." Journal of Chemical Theory and Computation 9:4901-4914.
  • Donato L, F Tasselli, G De Luca, S Garcia Del Blanco, and E Drioli. 2013. "Novel Hybrid Molecularly Imprinted Membranes for Targeted 4,4'-Methylendianiline." Separation and Purification Technology 116:184-191.
  • Dong H, G Fiorin, WF DeGrado, and ML Klein. 2013. "Exploring Histidine Conformations in the M2 Channel Lumen of the Influenza A Virus at Neutral pH via Molecular Simulations." The Journal of Physical Chemistry Letters 4:3067-3071.
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  • Sharma S, T Rajale, DB Cordes, F Hung-Low, and DM Birney. 2013. "Experimental and Computational Studies on the [3,3]- and [3,5]-Sigmatropic Rearrangements of Acetoxycyclohexadienones: A Non-Ionic Mechanism for Acyl Migration." Journal of the American Chemical Society 135:14438-14447.
  • Shayeghi A, RL Johnston, and R Schäfer. 2013. "Evaluation of Photodissociation Spectroscopy as a Structure Elucidation Tool for Isolated Clusters: A Case Study of Ag4+ and Au4+." Physical Chemistry Chemical Physics 15:19715-19723.
  • Shishkin O, I Konovalova, R Zubatyuk, G Palamarchuk, S Shishkina, A Biitseva, I Rudenko, V Tkachuk, M Kornilov, O Hordiyenko, and J Leszczynski. 2013. "Remarkably Strong Polarization of Amidine Fragment in the Crystals of 1-imino-1H-isoindol-3-amine." Structural Chemistry 24:1089-1097.
  • Silverstein DW, CB Milojevich, JP Camden, and L Jensen. 2013. "Investigation of Linear and Nonlinear Raman Scattering for Isotopologues of Ru(bpy)32+." The Journal of Physical Chemistry C 117:20855-20866.
  • Sit PH-L, R Car, MH Cohen, and A Selloni. 2013. "Oxygen Tolerance of an in silico-Designed Bioinspired Hydrogen-Evolving Catalyst in Water." PNAS 110:2017-2022.
  • Sonntag MD, D Chulhai, T Seideman, L Jensen, and RP Van Duyne. 2013. "The Origin of Relative Intensity Fluctuations in Single-Molecule Tip-Enhanced Raman Spectroscopy." Journal of the American Chemical Society 135:17187-17192.
  • Sousa SF, GRP Pinto, AJM Ribeiro, JTS Coimbra, PA Fernandes, and MJ Ramos. 2013. "Comparative Analysis of the Performance of Commonly Available Density Functionals in the Determination of Geometrical Parameters for Copper Complexes." Journal of Computational Chemistry 34:2079-2090.
  • Srebro M, and J Autschbach. 2013. "Computational Analysis of 47/49Ti NMR Shifts and Electric Field Gradient Tensors of Half-Titanocene Complexes: Structure–Bonding–Property Relationships." Chemistry – A European Journal 19:12018-12033.
  • Steinmetz M, and S Grimme. 2013. "Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts." ChemistryOpen 2:115-124.
  • Straatsma TP, and DG Chavarria-Miranda. 2013. "On Eliminating Synchronous Communication in Molecular Simulations to Improve Scalability." Computer Physics Communications 184:2634-2640.
  • Strutynski K, and JANF Gomes. 2013. "The Subtle Effect of vdW Interactions Upon the C60 Fullerene Structure." Computational and Theoretical Chemistry 1026:12-16.
  • Strutynski K, M Melle-Franco, and JANF Gomes. 2013. "New Parameterization Scheme of DFT-D for Graphitic Materials." The Journal of Physical Chemistry A 117:2844-2853.
  • Su J, W-H Xu, C-F Xu, WHE Schwarz, and J Li. 2013. "Theoretical Studies on the Photoelectron and Absorption Spectra of MnO4– and TcO4–." Inorganic Chemistry 52:9867-9874.
  • Su J, PD Dau, Y-H Qiu, H-T Liu, C-F Xu, D-L Huang, L-S Wang, and J Li. 2013. "Probing the Electronic Structure and Chemical Bonding in Tricoordinate Uranyl Complexes UO2X3- (X = F, Cl, Br, I): Competition between Coulomb Repulsion and U–X Bonding." Inorganic Chemistry 52:6617-6626.
  • Su NQ, IY Zhang, and X Xu. 2013. "Analytic Derivatives for the XYG3 Type of Doubly Hybrid Density Functionals: Theory, Implementation, and Assessment." Journal of Computational Chemistry 34:1759-1774.
  • Sun H, and J Autschbach. 2013. "Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor–Acceptor Chromophores." ChemPhysChem 14:2450-2461.
  • Sun H, X Tian, J Autschbach, Y Yuan, J Sun, X Liu, C Chen, and H Cao. 2013. "Spirooxazine-Based Multifunctional Molecular Switches with Tunable Photochromism and Nonlinear Optical Response." Journal of Materials Chemistry C 1:5779-5790.
  • Swart M. 2013. "A New Family of Hybrid Density Functionals." Chemical Physics Letters 580:166-171.
  • Szalay PG. 2013. "Can Coupled-Cluster Methods Be Used to Describe Excited States of the Building Blocks of DNA?" International Journal of Quantum Chemistry 113:1821-1827.
  • Szczepanski AF, H Jian, T Baer, YC Mack, and S Ahern. 2013. "Data Analysis and Visualization in High-Performance Computing." Computer 46:84-92.
  • Tassinari F, D Vanossi, A Mucci, F Parenti, and C Fontanesi. 2013. "Regiochemistry in the Electrochemical Assisted Grafting of Glassy Carbon. With Focus on Sterical Hindrance of Lateral Chains in the Electroreduction Process of Multi-Functionalized Bithiophene." Journal of Electroanalytical Chemistry 710:70-75.
  • Tentscher PR, and JS Arey. 2013. "Binding in Radical-Solvent Binary Complexes: Benchmark Energies and Performance of Approximate Methods." Journal of Chemical Theory and Computation 9:1568-1579.
  • Thellamurege NM, D Si, F Cui, H Zhu, R Lai, and H Li. 2013. "QuanPol: A Full Spectrum and Seamless QM/MM Program." Journal of Computational Chemistry 34:2816-2833.
  • Thibault JC, JC Facelli, and TE Cheatham. 2013. "iBIOMES: Managing and Sharing Biomolecular Simulation Data in a Distributed Environment." Journal of Chemical Information and Modeling 53:726-736.
  • Triandafillou CG, and S Matsika. 2013. "Excited-State Tautomerization of Gas-Phase Cytosine." The Journal of Physical Chemistry A 117:12165-12174.
  • Tyzack JD, MJ Williamson, R Torella, and RC Glen. 2013. "Prediction of Cytochrome P450 Xenobiotic Metabolism: Tethered Docking and Reactivity Derived from Ligand Molecular Orbital Analysis." Journal of Chemical Information and Modeling 53:1294-1305.
  • van Dam HJJ, A Vishnu, and WA de Jong. 2013. "A Case for Soft Error Detection and Correction in Computational Chemistry." Journal of Chemical Theory and Computation 9:3995-4005.
  • Van Kuiken BE, M Valiev, SL Daifuku, C Bannan, ML Strader, H Cho, N Huse, RW Schoenlein, N Govind, and M Khalil. 2013. "Simulating Ru L3-Edge X-Ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers." The Journal of Physical Chemistry A 117:4444-4454.
  • Varini N, D Ceresoli, L Martin-Samos, I Girotto, and C Cavazzoni. 2013. "Enhancement of DFT-Calculations at Petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car–Parrinello Calculations." Computer Physics Communications 184:1827-1833.
  • Verma P, and J Autschbach. 2013. "Relativistic Density Functional Calculations of Hyperfine Coupling with Variational Versus Perturbational Treatment of Spin–Orbit Coupling." Journal of Chemical Theory and Computation 9:1932-1948.
  • Verma P, and J Autschbach. 2013. "Variational Versus Perturbational Treatment of Spin-Orbit Coupling in Relativistic Density Functional Calculations of Electronic g Factors: Effects from Spin-Polarization and Exact Exchange." Journal of Chemical Theory and Computation 9:1052-1067.
  • Vishnu A, S Song, A Marquez, K Barker, D Kerbyson, K Cameron, and P Balaji. 2013. "Designing Energy Efficient Communication Runtime Systems: A View from PGAS Models." The Journal of Supercomputing 63:691-709.
  • Wang H, ER McNellis, S Kinge, M Bonn, and E Cánovas. 2013. "Tuning Electron Transfer Rates through Molecular Bridges in Quantum Dot Sensitized Oxides." Nano Letters 13:5311-5315.
  • Wang T, J Chen, T Yang, C Xiao, Z Sun, L Huang, D Dai, X Yang, and DH Zhang. 2013. "Dynamical Resonances Accessible Only by Reagent Vibrational Excitation in the F + HD→HF + D Reaction." Science 342:1499-1502.
  • Wang Y, K Lopata, SA Chambers, N Govind, and PV Sushko. 2013. "Optical Absorption and Band Gap Reduction in (FeXCrx)2O3 Solid Solutions: A First-Principles Study." The Journal of Physical Chemistry C 117:25504-25512.
  • Welby CE, L Gilmartin, RR Marriott, A Zahid, CR Rice, EA Gibson, and PIP Elliott. 2013. "Luminescent Biscyclometalated Arylpyridine Iridium(III) Complexes with 4,4'-bi-1,2,3-Triazolyl Ancillary Ligands." Dalton Transactions 42:13527-13536.
  • West PS, RL Johnston, G Barcaro, and A Fortunelli. 2013. "Effect of CO and H Adsorption on the Compositional Structure of Binary Nanoalloys via DFT Modeling." The European Physical Journal D 67:Article 165.
  • Wick CD. 2013. "HCl Accommodation, Dissociation, and Propensity for the Surface of Water." The Journal of Physical Chemistry A 117:12459-12467.
  • Willow SY, MR Hermes, KS Kim, and S Hirata. 2013. "Convergence Acceleration of Parallel Monte Carlo Second-Order Many-Body Perturbation Calculations Using Redundant Walkers." Journal of Chemical Theory and Computation 9:4396-4402.
  • Woodley SM. 2013. "Knowledge Led Master Code Search for Atomic and Electronic Structures of LaF3 Nanoclusters on Hybrid Rigid Ion–Shell Model–DFT Landscapes." The Journal of Physical Chemistry C 117:24003-24014.
  • Woodley SB, AA Sokol, CRA Catlow, AA Al-Sunaidi, and SM Woodley. 2013. "Structural and Optical Properties of Mg and Cd Doped ZnO Nanoclusters." The Journal of Physical Chemistry C 117:27127-27145.
  • Xie J, SC Kohale, WL Hase, SG Ard, JJ Melko, NS Shuman, and AA Viggiano. 2013. "Temperature Dependence of the OH– + CH3I Reaction Kinetics. Experimental and Simulation Studies and Atomic-Level Dynamics." The Journal of Physical Chemistry A 117:14019-14027.
  • Xie J, R Sun, MR Siebert, R Otto, R Wester, and WL Hase. 2013. "Direct Dynamics Simulations of the Product Channels and Atomistic Mechanisms for the OH– + Ch3I Reaction. Comparison with Experiment." The Journal of Physical Chemistry A 117:7162-7178.
  • Xu K-M, T Huang, H Wen, Y-R Liu, Y-B Gai, W-J Zhang, and W Huang. 2013. "A Density Functional Study of Phosphorus-Doped Gold Clusters: AuznP- (n = 1-8)." RSC Advances 3:24492-24502.
  • Yan K, G Schoendorff, BM Upton, A Ellern, TL Windus, and AD Sadow. 2013. "Intermolecular ß-Hydrogen Abstraction in Ytterbium, Calcium, and Potassium Tris(dimethylsilyl)methyl Compounds." Organometallics 32:1300-1316.
  • Yang KR, A Jalan, WH Green, and DG Truhlar. 2013. "Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate." Journal of Chemical Theory and Computation 9:418-431.
  • Yang L, D Tunega, L Xu, N Govind, R Sun, R Taylor, H Lischka, WA DeJong, and WL Hase. 2013. "Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2(110) Intermolecular Interaction." The Journal of Physical Chemistry C 117:17613-17622.
  • Younker JM, T Saito, MA Hunt, AK Naskar, and A Beste. 2013. "Pyrolysis Pathways of Sulfonated Polyethylene, an Alternative Carbon Fiber Precursor." Journal of the American Chemical Society 135:6130-6141.
  • Yuan HK, H Chen, AL Kuang, and B Wu. 2013. "Spin-Orbit Effect and Magnetic Anisotropy in Pt Clusters." Journal of Magnetism and Magnetic Materials 331:7-16.
  • Zakharov A. 2013. "The Structure of μ-oxo Dimer of Aluminium(III) Porphyrin: A Theoretical Study." Structural Chemistry 24:877-881.
  • Zartilas S, C Papatriantafyllopoulou, TC Stamatatos, V Nastopoulos, E Cremades, E Ruiz, G Christou, C Lampropoulos, and AJ Tasiopoulos. 2013. "A MnII6MnIII6 Single-Strand Molecular Wheel with a Reuleaux Triangular Topology: Synthesis, Structure, Magnetism, and DFT Studies." Inorganic Chemistry 52:12070-12079.
  • Zhuang Y, MR Siebert, WL Hase, KG Kay, and M Ceotto. 2013. "Evaluating the Accuracy of Hessian Approximations for Direct Dynamics Simulations." Journal of Chemical Theory and Computation 9:54-64.
  • Zhukov VA, and VG Maslov. 2013. "A Model of a Metallic Quantum Nanotransistor with a Coulomb-Blockage Gate in "Magic" Au55 and Ag55 Nanocrystals with Speed of 1011 Hz." Russian Microelectronics 42:102-112.
  • Zwijnenburg MA, G Cheng, TO McDonald, KE Jelfs, J-X Jiang, S Ren, T Hasell, F Blanc, AI Cooper, and DJ Adams. 2013. "Shedding Light on Structure–Property Relationships for Conjugated Microporous Polymers: The Importance of Rings and Strain." Macromolecules 46:7696-7704.

2012

  • Aquino F, B Pritchard, and J Autschbach. 2012. "Scalar Relativistic Computations and Localized Orbital Analyses of Nuclear Hyperfine Coupling and Paramagnetic NMR Chemical Shifts." Journal of Chemical Theory and Computation 8:598-609.
  • Aschenbrenner O, T Fukuda, T Hasumura, T Maekawa, VM Gun'ko, SV Mikhalovsky, AB Cundy, and RLD Whitby. 2012. "Creation of 3-Dimensional Carbon Nanostructures from UV Irradiation of Carbon Dioxide at Room Temperature." The Journal of Supercritical Fluids 72:1-6.
  • Atta-Fynn R, DF Johnson, EJ Bylaska, ES Ilton, GK Schenter, and WA de Jong. 2012. "Structure and Hydrolysis of the U(IV), U(V), and U(VI) Aqua Ions from Ab Initio Molecular Simulations." Inorganic Chemistry 51:3016-3024.
  • Autschbach J, D Peng, and M Reiher. 2012. "Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin—Orbit and Picture-Change Effects." Journal of Chemical Theory and Computation 8:4239-4248.
  • Autschbach J, K Sutter, LA Truflandier, E Brendler, and J Wagler. 2012. "Atomic Contributions from Spin-Orbit Coupling to 29Si NMR Chemical Shifts in Metallasilatrane Complexes." Chemistry – A European Journal 18:12803-12813.
  • Barboza CA, PAM Vazquez, D Mac-Leod Carey, and R Arratia-Perez. 2012. "A TD-DFT Basis Set and Density Functional Assessment for the Calculation of Electronic Excitation Energies of Fluorene." International Journal of Quantum Chemistry 112:3434-3438.
  • Baris B, J Jeannoutot, V Luzet, F Palmino, A Rochefort, and F Chérioux. 2012. "Noncovalent Bicomponent Self-Assemblies on a Silicon Surface." ACS Nano 6:6905-6911.
  • Beneberu HZ, Y-H Tian, and M Kertesz. 2012. "Bonds or Not Bonds? Pancake Bonding in 1,2,3,5-dithiadiazolyl and 1,2,3,5-diselenadiazolyl Radical Dimers and Their Derivatives." Physical Chemistry Chemical Physics 14:10713-10725.
  • Beste A, and AC Buchanan. 2012. "Role of Carbon-Carbon Phenyl Migration in the Pyrolysis Mechanism of ß-O-4 Lignin Model Compounds: Phenethyl Phenyl Ether and a-Hydroxy Phenethyl Phenyl Ether." The Journal of Physical Chemistry A 116:12242-12248.
  • Bhatta RS, YY Yimer, M Tsige, and DS Perry. 2012. "Conformations and Torsional Potentials of Poly(3-Hexylthiophene) Oligomers: Density Functional Calculations up to the Dodecamer." Computational and Theoretical Chemistry 995:36-42.
  • Bjornsson R, and M Bühl. 2011. "Modeling Molecular Crystals by QM/MM: Self-Consistent Electrostatic Embedding for Geometry Optimizations and Molecular Property Calculations in the Solid." Journal of Chemical Theory and Computation 8:498-508.
  • Brabec J, K Bhaskaran-Nair, K Kowalski, J Pittner, and HJJ van Dam. 2012. "Towards Large-Scale Calculations with State-Specific Multireference Coupled Cluster Methods: Studies on Dodecane, Naphthynes, and Polycarbenes." Chemical Physics Letters 542:128-133.
  • Brabec J, J Pittner, HJJ van Dam, E Aprà, and K Kowalski. 2012. "Parallel Implementation of Multireference Coupled-Cluster Theories Based on the Reference-Level Parallelism." Journal of Chemical Theory and Computation 8:487-497.
  • Brantley JN, SSM Konda, DE Makarov, and CW Bielawski. 2012. "Regiochemical Effects on Molecular Stability: A Mechanochemical Evaluation of 1,4- and 1,5-Disubstituted Triazoles." Journal of the American Chemical Society 134:9882-9885.
  • Bryantsev VS, and F Faglioni. 2012. "Predicting Autoxidation Stability of Ether- and Amide-Based Electrolyte Solvents for Li-Air Batteries." The Journal of Physical Chemistry A 116:7128-7138.
  • Camaioni DM, B Ginovska-Pangovska, GK Schenter, SM Kathmann, and T Autrey. 2012. "Analysis of the Activation and Heterolytic Dissociation of H2 by Frustrated Lewis Pairs: NH3/BX3 (X = H, F, and Cl)." The Journal of Physical Chemistry A 116:7228-7237.
  • Canesi EV, D Fazzi, L Colella, C Bertarelli, and C Castiglioni. 2012. "Tuning the Quinoid Versus Biradicaloid Character of Thiophene-Based Heteroquaterphenoquinones by Means of Functional Groups." Journal of the American Chemical Society 134:19070-19083.
  • Carella A, F Borbone, A Roviello, G Roviello, A Tuzi, A Kravinsky, R Shikler, G Cantele, and D Ninno. 2012. "Benzodifuroxazinones, a New Class of Heteroacene Molecules for Possible Applications in Organic Electronics: Synthesis, Electronic Properties and Crystal Structure." Dyes and Pigments 95:116-125.
  • Cauët E, SA Bogatko, EJ Bylaska, and JH Weare. 2012. "Ion Association in AlCl3 Aqueous Solutions from Constrained First-Principles Molecular Dynamics." Inorganic Chemistry 51:10856-10869.
  • Ceron-Carrasco JP, D Jacquemin, and E Cauet. 2012. "Cisplatin Cytotoxicity: A Theoretical Study of Induced Mutations." Physical Chemistry Chemical Physics 14:12457-12464.
  • Chen J, X Yu, K Hong, JM Messman, DL Pickel, K Xiao, MD Dadmun, JW Mays, AJ Rondinone, BG Sumpter, and SM Kilbey Ii. 2012. "Ternary Behavior and Systematic Nanoscale Manipulation of Domain Structures in P3HT/PCBM/P3HT-b-PEO Films." Journal of Materials Chemistry 22:13013-13022.
  • Ciccioli A, and G Gigli. 2012. "Study of the Fundamental Units of Novel Semiconductor Materials: Structures, Energetics, and Thermodynamics of the Ge-Sn and Si-Ge-Sn Molecular Systems." The Journal of Physical Chemistry A 116:7107-7122.
  • Chuev GN, M Valiev, and MV Fedotova. 2012. "Integral Equation Theory of Molecular Solvation Coupled with Quantum Mechanical/Molecular Mechanics Method in Nwchem Package." Journal of Chemical Theory and Computation 8:1246-1254.
  • Citir M, CS Hinton, J Oomens, JD Steill, and PB Armentrout. 2012. "Infrared Multiple Photon Dissociation Spectroscopy of Cationized Histidine: Effects of Metal Cation Size on Gas-Phase Conformation." The Journal of Physical Chemistry A 116:1532-1541.
  • Citir M, CS Hinton, J Oomens, JD Steill, and PB Armentrout. 2012. "Infrared Multiple Photon Dissociation Spectroscopy of Protonated Histidine and 4-Phenyl Imidazole." International Journal of Mass Spectrometry 330-332:6-15.
  • Dau PD, J Su, H-T Liu, J-B Liu, D-L Huang, J Li, and L-S Wang. 2012. "Observation and Investigation of the Uranyl Tetrafluoride Dianion (UO2F42-) and Its Solvation Complexes with Water and Acetonitrile." Chemical Science 3:1137-1146.
  • Däumer D, K Räuchle, and W Reschetilowski. 2012. "Experimental and Computational Investigations of the Deactivation of H-ZSM-5 Zeolite by Coking in the Conversion of Ethanol into Hydrocarbons." ChemCatChem 4:802-814.
  • Deglmann P, and S Schenk. 2012. "Thermodynamics of Chemical Reactions with COSMO-RS: The Extreme Case of Charge Separation or Recombination." Journal of Computational Chemistry 33:1304-1320.
  • Ding L, and Að Yazaydin. 2012. "How Well Do Metal—Organic Frameworks Tolerate Flue Gas Impurities?" The Journal of Physical Chemistry C 116:22987-22991.
  • Elsässer B, S Dohmeier-Fischer, and G Fels. 2012. "Theoretical Investigation of the Enzymatic Phosphoryl Transfer of ß-phosphoglucomutase: Revisiting Both Steps of the Catalytic Cycle." Journal of Molecular Modeling 18:3169-3179.
  • Falvo F, L Fiebig, F Dreiocker, R Wang, PB Armentrout, and M Schäfer. 2012. "Fragmentation Reactions of Thiourea- and Urea-Compounds Examined by Tandem MS-, Energy-Resolved CID Experiments, and Theory." International Journal of Mass Spectrometry 330-332:124-133.
  • Furtado JP, AP Rahalkar, S Shanker, P Bandyopadhyay, and SR Gadre. 2012. "Facilitating Minima Search for Large Water Clusters at the MP2 Level Via Molecular Tailoring." The Journal of Physical Chemistry Letters 3:2253-2258.
  • Gajewicz A, B Rasulev, TC Dinadayalane, P Urbaszek, T Puzyn, D Leszczynska, and J Leszczynski. 2012. "Advancing Risk Assessment of Engineered Nanomaterials: Application of Computational Approaches." Advanced Drug Delivery Reviews 64:1663-1693.
  • Gallet GA, F Pietrucci, and W Andreoni. 2012. "Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules." Journal of Chemical Theory and Computation 8:4029-4039.
  • Gong Y, L Andrews, VE Jackson, and DA Dixon. 2012. "Methane to Methanol Conversion Induced by Thorium Oxide through the CH3Th(O)H Intermediate in Solid Argon." Inorganic Chemistry 51:11055-11060.
  • González-Rivas N, and A Cedillo. 2012. "Solvent Effects on the Energetic Parameters and Chemical Reactivity in the Keto-Enol Tautomeric Equilibrium of Substituted Carbonyl Compounds." Computational and Theoretical Chemistry 994:47-53.
  • Gutiérrez-Meza E, R Noria, G Granados, V Gómez-Vidales, JZ Ramírez, HI Beltrán, and J Peon. 2012. "Photophysics of a Cis Axially Disubstituted Macrocycle: Rapid Intersystem Crossing in a TinIV Phthalocyanine with a Half-Domed Geometry." The Journal of Physical Chemistry B 116:14107-14114.
  • Hammond JR, S Krishnamoorthy, S Shende, NA Romero, and AD Malony. 2012. "Performance Characterization of Global Address Space Applications: A Case Study with NWChem." Concurrency and Computation-Practice & Experience 24:135-154.
  • Harvey MJ, and G De Fabritiis. 2012. "A Survey of Computational Molecular Science Using Graphics Processing Units." Wiley Interdisciplinary Reviews: Computational Molecular Science 2:734-742.
  • Hayer A, T Van Regemorter, B Höfer, CSK Mak, D Beljonne, and A Köhler. 2012. "On the Formation Mechanism for Electrically Generated Exciplexes in a Carbazole-Pyridine Copolymer." Journal of Polymer Science Part B: Polymer Physics 50:361-369.
  • Healion D, Y Zhang, JD Biggs, N Govind, and S Mukamel. 2012. "Entangled Valence Electron–Hole Dynamics Revealed by Stimulated Attosecond X-Ray Raman Scattering." The Journal of Physical Chemistry Letters 3:2326-2331.
  • Heiles S, K Hofmann, RL Johnston, and R Schäfer. 2012. "Nine-Atom Tin-Bismuth Clusters: Mimicking Excess Electrons by Element Substitution." ChemPlusChem 77:532-535.
  • Heiles S, RL Johnston, and R Schäfer. 2012. "Bismuth-Doped Tin Clusters: Experimental and Theoretical Studies of Neutral Zintl Analogues." The Journal of Physical Chemistry A 116:7756-7764.
  • Herzog E, W Gu, Hanno D Juhnke, Alexander H Haas, W Mäntele, J Simon, V Helms, and CRoy D Lancaster. 2012. "Hydrogen-Bonded Networks Along and Bifurcation of the E-Pathway in Quinol:Fumarate Reductase." Biophysical Journal 103:1305-1314.
  • Hou G-L, H Wen, K Lopata, W-J Zheng, K Kowalski, N Govind, X-B Wang, and SS Xantheas. 2012. "A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise's Anion and Its Bromine and Iodine Analogues." Angewandte Chemie International Edition 51:6356-6360.
  • Hu W, J Ma, J Wang, and S Zhang. 2012. "Fine Structure Study on Low Concentration Zinc Substituted Hydroxyapatite Nanoparticles." Materials Science and Engineering: C 32:2404-2410.
  • Jennings PC, BG Pollet, and RL Johnston. 2012. "Theoretical Studies of Pt-Ti Nanoparticles for Potential Use as PEMFC Electrocatalysts." Physical Chemistry Chemical Physics 14:3134-3139.
  • Kang SO, S Vukovic, R Custelcean, and BP Hay. 2012. "Cyclic Imide Dioximes: Formation and Hydrolytic Stability." Industrial & Engineering Chemistry Research 51:6619-6624.
  • Kennedy MR, LA Burns, and CD Sherrill. 2012. "Buckyplates and Buckybowls: Examining the Effects of Curvature on Π—Π Interactions." The Journal of Physical Chemistry A 116:11920-11926.
  • Kou Z, J Shen, E Xu, and S Li. 2012. "The Coupled Cluster Approach with a Hybrid Treatment of Connected Triple Excitations: Spectroscopic Constants in Open-Shell Diatomic Molecules, and Bond-Breaking or Twisting Potential Energy Surfaces." Chemical Physics 401:113-118.
  • Koziol L, CA Valdez, SE Baker, EY Lau, WC Floyd, SE Wong, JH Satcher, FC Lightstone, and RD Aines. 2012. "Toward a Small Molecule, Biomimetic Carbonic Anhydrase Model: Theoretical and Experimental Investigations of a Panel of Zinc(II) Aza-Macrocyclic Catalysts." Inorganic Chemistry 51:6803-6812.
  • Kuster S, and T Geiger. 2012. "Strategies and Investigations on Bridging Squaraine Dye Units." Dyes and Pigments 95:657-670.
  • Kylberg W, Y Zhang, A Aebersold, FAd Castro, T Geiger, J Heier, S Kuster, C-Q Ma, P Bäuerle, F Nüesch, J-N Tisserant, and R Hany. 2012. "Oligothiophene Dendron-Decorated Squaraine Dyes: Synthesis, Thin Film Formation, and Performance in Organic Solar Cells." Organic Electronics 13:1204-1212.
  • Kwon J, M Saly, MD Halls, RK Kanjolia, and YJ Chabal. 2012. "Substrate Selectivity of (tBu-Allyl)Co(CO)3 During Thermal Atomic Layer Deposition of Cobalt." Chemistry of Materials 24:1025-1030.
  • Laanait N, M Mihaylov, B Hou, H Yu, P Vanysek, M Meron, B Lin, I Benjamin, and ML Schlossman. 2012. "Tuning Ion Correlations at an Electrified Soft Interface." PNAS 109:20326-20331.
  • Lawson Daku LM, F Aquilante, TW Robinson, and A Hauser. 2012. "Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co)." Journal of Chemical Theory and Computation 8:4216-4231.
  • Lawson DB, and A Walker. 2012. "Cycloaddition of Ethene on a Series of Single-Walled Carbon Nanotubes." Computational and Theoretical Chemistry 981:31-37.
  • Li S, H-J Zhai, L-S Wang, and DA Dixon. 2012. "Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M4O10 and M4O10‾ (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations." The Journal of Physical Chemistry A 116:5256-5271.
  • Liu Y, CM Brown, DA Neumann, DB Geohegan, AA Puretzky, CM Rouleau, H Hu, D Styers-Barnett, PO Krasnov, and BI Yakobson. 2012. "Metal-Assisted Hydrogen Storage on Pt-Decorated Single-Walled Carbon Nanohorns." Carbon 50:4953-4964.
  • Liu W-G, and WA Goddard. 2012. "First-Principles Study of the Role of Interconversion between NO2, N2O4, cis-ONO-NO2, and trans-ONO-NO2 in Chemical Processes." Journal of the American Chemical Society 134:12970-12978.
  • Lopata K, BE Van Kuiken, M Khalil, and N Govind. 2012. "Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption." Journal of Chemical Theory and Computation 8:3284-3292.
  • Luo Y, S Niu, and T Ichiye. 2012. "Understanding Rubredoxin Redox Sites by Density Functional Theory Studies of Analogues." The Journal of Physical Chemistry A 116:8918-8924.
  • M. del Campo J, JL Gázquez, SB Trickey, and A Vela. 2012. "A New Meta-GGA Exchange Functional Based on an Improved Constraint-Based GGA." Chemical Physics Letters 543:179-183.
  • Martinez-Lillo J, A-R Tomsa, Y Li, L-M Chamoreau, E Cremades, E Ruiz, A-L Barra, A Proust, M Verdaguer, and P Gouzerh. 2012. "Synthesis, Crystal Structure and Magnetism of New Salicylamidoxime-Based Hexanuclear Manganese(III) Single-Molecule Magnets." Dalton Transactions 41:13668-13681.
  • Mazzanti A, and D Casarini. 2012. "Recent Trends in Conformational Analysis." Wiley Interdisciplinary Reviews: Computational Molecular Science 2:613-641.
  • Méndez M, and A Cedillo. 2012. "Stability and Bonding in the Borane—H2 Complexes." International Journal of Quantum Chemistry 112:3564-3569.
  • Minenkov Y, G Occhipinti, W Heyndrickx, and VR Jensen. 2012. "The Nature of the Barrier to Phosphane Dissociation from Grubbs Olefin Metathesis Catalysts." European Journal of Inorganic Chemistry 2012:1507-1516.
  • Moore B, and J Autschbach. 2012. "Density Functional Study of Tetraphenylporphyrin Long-Range Exciton Coupling." ChemistryOpen 1:184-194.
  • Moore B, M Srebro, and J Autschbach. 2012. "Analysis of Optical Activity in Terms of Bonds and Lone-Pairs: The Exceptionally Large Optical Rotation of Norbornenone." Journal of Chemical Theory and Computation 8:4336-4346.
  • Moore JE, SM Morton, and L Jensen. 2012. "Importance of Correctly Describing Charge-Transfer Excitations for Understanding the Chemical Effect in SERS." The Journal of Physical Chemistry Letters 3:2470-2475.
  • Morozov AN, and DC Chatfield. 2012. "Chloroperoxidase-Catalyzed Epoxidation of cis-ß-Methylstyrene: Distal Pocket Flexibility Tunes Catalytic Reactivity." The Journal of Physical Chemistry B 116:12905-12914.
  • Morozov D, M Khrenova, N Andrijchenko, B Grigorenko, and A Nemukhin. 2012. "Minimum Energy Reaction Profiles for the Hydrolysis Reaction of the Cyclic Guanosine Monophosphate in Water: Comparison of the Results of Two QM/MM Approaches." Computational and Theoretical Chemistry 983:88-94.
  • Mullin JM, J Autschbach, and GC Schatz. 2012. "Time-Dependent Density Functional Methods for Surface Enhanced Raman Scattering (SERS) Studies." Computational and Theoretical Chemistry 987:32-41.
  • Mullin J, and GC Schatz. 2012. "Combined Linear Response Quantum Mechanics and Classical Electrodynamics (QM/ED) Method for the Calculation of Surface-Enhanced Raman Spectra." The Journal of Physical Chemistry A 116:1931-1938.
  • Murdachaew G, M Valiev, SM Kathmann, and X-B Wang. 2012. "Study of Ion Specific Interactions of Alkali Cations with Dicarboxylate Dianions." The Journal of Physical Chemistry A 116:2055-2061.
  • Nadas J, S Vukovic, and BP Hay. 2012. "Alkyl Chlorides as Hydrogen Bond Acceptors." Computational and Theoretical Chemistry 988:75-80.
  • Naumkin FY, and DJ Wales. 2012. "Hydrogen Trapped in Ben Cluster Cages: The Atomic Encapsulation Option." Chemical Physics Letters 545:44-49.
  • Naumkin FY, and DJ Wales. 2012. "Beryllium Cluster Cages Endohedrally Doped by Hydrogen: H2@Ben (8≤ n ≤ 14)." International Journal of Quantum Chemistry 112:3068-3075.
  • Negreiros FR, L Sementa, G Barcaro, S Vajda, E Aprà, and A Fortunelli. 2012. "CO Oxidation by Subnanometer AgxAu3-x Supported Clusters via Density Functional Theory Simulations." ACS Catalysis 2:1860-1864.
  • Nieto-Malagón G, JM Hernández-Pérez, R Vargas, and J Garza. 2012. "Electrostatic Potential Effects of ß-Cyclodextrin on Optical Properties of the 4-Dimethyl-Aminobenzonitrile." International Journal of Quantum Chemistry 112:3552-3557.
  • Osipiuk J, R Mulligan, M Bargassa, JE Hamilton, MA Cunningham, and A Joachimiak. 2012. "Characterization of Member of DUF1888 Protein Family, Self-Cleaving and Self-Assembling Endopeptidase." J. Biol. Chem. 287:19452-19461.
  • Otto R, J Xie, J Brox, S Trippel, M Stei, T Best, MR Siebert, WL Hase, and R Wester. 2012. "Reaction Dynamics of Temperature-Variable Anion Water Clusters Studied with Crossed Beams and by Direct Dynamics." Faraday Discussions 157:41-57.
  • Peach MJG, and DJ Tozer. 2012. "Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT." The Journal of Physical Chemistry A 116:9783-9789.
  • Pal R, L-M Wang, Y Pei, L-S Wang, and XC Zeng. 2012. "Unraveling the Mechanisms of O2 Activation by Size-Selected Gold Clusters: Transition from Superoxo to Peroxo Chemisorption." Journal of the American Chemical Society 134:9438-9445.
  • Paranjothy M, MR Siebert, WL Hase, and SM Bachrach. 2012. "Mechanism of Thiolate-Disulfide Exchange: Addition—Elimination or Effectively SN2? Effect of a Shallow Intermediate in Gas-Phase Direct Dynamics Simulations." The Journal of Physical Chemistry A 116:11492-11499.
  • Pathem BK, YB Zheng, JL Payton, T-B Song, B-C Yu, JM Tour, Y Yang, L Jensen, and PS Weiss. 2012. "Effect of Tether Conductivity on the Efficiency of Photoisomerization of Azobenzene-Functionalized Molecules on Au{111}." The Journal of Physical Chemistry Letters 3:2388-2394.
  • Piau RE, T Guillon, E Lebon, N Perrot, F Alary, M Boggio-Pasqua, J-L Heully, A Juris, P Sutra, and A Igau. 2012. "Photophysical and Electrochemical Properties of Polypyridine Imine Ruthenium(II) Complexes: A Comparative Experimental and Theoretical Study." New Journal of Chemistry 36:2484-2492.
  • Pillió Z, A Tajti, and PG Szalay. 2012. "Efficient Sparse Matrix Algorithm to Speed up the Calculation of the Ladder Term in Coupled Cluster Programs." Journal of Chemical Theory and Computation 8:3108-3118.
  • Pilmé J, E Renault, T Ayed, G Montavon, and N Galland. 2012. "Introducing the ELF Topological Analysis in the Field of Quasirelativistic Quantum Calculations." Journal of Chemical Theory and Computation 8:2985-2990.
  • Pritchard B, and J Autschbach. 2012. "Theoretical Investigation of Paramagnetic NMR Shifts in Transition Metal Acetylacetonato Complexes: Analysis of Signs, Magnitudes, and the Role of the Covalency of Ligand-Metal Bonding." Inorganic Chemistry 51:8340-8351.
  • Quast AD, NC Wilde, SS Matthews, ST Maughan, SL Castle, and JE Patterson. 2012. "Improved Assignment of Vibrational Modes in Sum-Frequency Spectra in the C--H Stretch Region for Surface-Bound C18 Alkylsilanes." Vibrational Spectroscopy 61:17-24.
  • Rajendran A, T Tsuchiya, S Hirata, and TD Iordanov. 2012. "Predicting Properties of Organic Optoelectronic Materials: Asymptotically Corrected Density Functional Study." The Journal of Physical Chemistry A 116:12153-12162.
  • Ramos ML, LLG Justino, AIN Salvador, ARE de Sousa, PE Abreu, SM Fonseca, and HD Burrows. 2012. "NMR, DFT and Luminescence Studies of the Complexation of Al(III) with 8-Hydroxyquinoline-5-Sulfonate." Dalton Transactions 41:12478-12489.
  • Raugei S, S Chen, M-H Ho, B Ginovska-Pangovska, RJ Rousseau, M Dupuis, DL DuBois, and RM Bullock. 2012. "The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes." Chemistry - A European Journal 18:6493-6506.
  • Redmill PS. 2012. "Estimating Octanol-Water Partition Coefficients for Selected Nanoscale Building Blocks Using the COSMO-SAC Segment Contribution Method." Industrial & Engineering Chemistry Research 51:4556-4566.
  • Richter A, and JJ BelBruno. 2012. "Characterization of Functional States in Nicotine- and Cotinine-Imprinted Poly(4-vinylphenol) Films by Nanoindentation." Journal of Applied Polymer Science 124:2798-2806.
  • Rios D, G Schoendorff, MJ Van Stipdonk, MS Gordon, TL Windus, JK Gibson, and WA de Jong. 2012. "Roles of Acetone and Diacetone Alcohol in Coordination and Dissociation Reactions of Uranyl Complexes." Inorganic Chemistry 51:12768-12775.
  • Rodrigues MO, MV de Paula, KA Wanderley, IB Vasconcelos, S Alves, and TA Soares. 2012. "Metal Organic Frameworks for Drug Delivery and Environmental Remediation: A Molecular Docking Approach." International Journal of Quantum Chemistry 112:3346-3355.
  • Rommel JB, Y Liu, H-J Werner, and J Kästner. 2012. "Role of Tunneling in the Enzyme Glutamate Mutase." The Journal of Physical Chemistry B 116:13682-13689.
  • Rosa M, S Corni, and R Di Felice. 2012. "A Density Functional Theory Study of Cytosine on Au(111)." The Journal of Physical Chemistry C 116:21366-21373.
  • Rubin YV, LF Belous, and MP Evstigneev. 2012. "On the a priori Possibility of the Formation of Hexameric Mini-Hairpin d(GCGAGC) in Solution." Journal of Molecular Structure 1027:124-127.
  • Saito T, A Ito, T Watanabe, T Kawakami, M Okumura, and K Yamaguchi. 2012. "Performance of the Coupled Cluster and DFT Methods for Through-Space Magnetic Interactions of Nitroxide Dimer." Chemical Physics Letters 542:19-25.
  • Samanta PN, and KK Das. 2012. "Adsorption of CO on Pure and Mixed Clusters of Tin and Germanium up to Five Atoms: A Theoretical Study." Computational and Theoretical Chemistry 1000:42-51.
  • Sams RL, SS Xantheas, and TA Blake. 2012. "Vapor Phase Infrared Spectroscopy and Ab Initio Fundamental Anharmonic Frequencies of Ammonia Borane." The Journal of Physical Chemistry A 116:3124-3136.
  • Sangha AK, JM Parks, RF Standaert, A Ziebell, M Davis, and JC Smith. 2012. "Radical Coupling Reactions in Lignin Synthesis: A Density Functional Theory Study." The Journal of Physical Chemistry B 116:4760-4768.
  • Santillán-Vargas H, J-Z Ramírez, J Garza, and R Vargas. 2012. "Density-Functional-Theory Study of a-Cyclodextrin Inclusion Complexes." International Journal of Quantum Chemistry 112:3587-3593.
  • Schmid KM, L Jensen, and ST Phillips. 2012. "A Self-Immolative Spacer That Enables Tunable Controlled Release of Phenols under Neutral Conditions." The Journal of Organic Chemistry 77:4363-4374.
  • Sebetci A. 2012. "Density Functional Study of Small Cobalt-Platinum Nanoalloy Clusters." Journal of Magnetism and Magnetic Materials 324:588-594.
  • Sebetci A. 2012. "Interaction of Carbon Monoxide with Bimetallic Co-Pt Clusters: A Density Functional Theory Study." Computational Materials Science 58:77-86.
  • Shishkin OV, VV Dyakonenko, and AV Maleev. 2012. "Supramolecular Architecture of Crystals of Fused Hydrocarbons Based on Topology of Intermolecular Interactions." CrystEngComm 14:1795-1804.
  • Siebert MR, P Manikandan, R Sun, DJ Tantillo, and WL Hase. 2012. "Gas-Phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: Role of Enzymatic Steering in Abietic Acid Biosynthesis." Journal of Chemical Theory and Computation 8:1212-1222.
  • Smith DMA, Y Xiong, TP Straatsma, KM Rosso, and TC Squier. 2012. "Force-Field Development and Molecular Dynamics of [NiFe] Hydrogenase." Journal of Chemical Theory and Computation 8:2103-2114.
  • Sode O, and S Hirata. 2012. "Second-Order Many-Body Perturbation Study of Solid Hydrogen Fluoride under Pressure." Physical Chemistry Chemical Physics 14:7765-7779.
  • Son J-H, CA Ohlin, and WH Casey. 2012. "A New Class of Soluble and Stable Transition-Metal-Substituted Polyoxoniobate: [Cr2(OH)4Nb10O30]8-." Dalton Transactions 41:12674-12677.
  • Stein T, J Autschbach, N Govind, L Kronik, and R Baer. 2012. "Curvature and Frontier Orbital Energies in Density Functional Theory." The Journal of Physical Chemistry Letters 3:3740-3744.
  • Sternig A, D Koller, N Siedl, O Diwald, and K McKenna. 2012. "Exciton Formation at Solid-Solid Interfaces: A Systematic Experimental and ab Initio Study on Compressed MgO Nanopowders." The Journal of Physical Chemistry C 116:10103-10112.
  • Srebro M, and J Autschbach. 2012. "Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient." The Journal of Physical Chemistry Letters 3:576-581.
  • Stott AC, TP Vaid, EJ Bylaska, and DA Dixon. 2012. "Tuning Band Gap Energies in Pb3(C6X6) Extended Solid-State Structures." The Journal of Physical Chemistry C 116:8370-8378.
  • Su G, A Czader, D Homouz, G Bernardes, S Mateen, and MS Cheung. 2012. "Multiscale Simulation on a Light-Harvesting Molecular Triad." The Journal of Physical Chemistry B 116:8460-8473.
  • Su J, F Wei, WHE Schwarz, and J Li. 2012. "Deduction of Bond Length Changes of Symmetric Molecules from Experimental Vibrational Progressions, Including a Topological Mass Factor." The Journal of Physical Chemistry A 116:12299-12304.
  • Svechkarev D, A Doroshenko, and D Kolodezny. 2012. "1,4-bis-(3-Hydroxy-4-Oxo-4H-Chromen-2-yl)-Benzene (bis-Flavonol): Synthesis, Spectral Properties and Principle Possibility of the Excited State Double Proton Transfer Reaction." Central European Journal of Chemistry 10:205-215.
  • Thanthiriwatte KS, M Vasiliu, DA Dixon, and KO Christe. 2012. "Structural and Energetic Properties of Closed Shell XFn (X = Cl, Br, and I; n = 1-7) and XOnFm (X = Cl, Br, and I; n = 1-3; m = 0-6) Molecules and Ions Leading to Stability Predictions for Yet Unknown Compounds." Inorganic Chemistry 51:10966-10982.
  • Tian G, SJ Teat, Z Zhang, and L Rao. 2012. "Sequestering Uranium from Seawater: Binding Strength and Modes of Uranyl Complexes with Glutarimidedioxime." Dalton Transactions 41:11579-11586.
  • Tipparaju V, E Apra, W Yu, X Que, and J Vetter. 2012. "Runtime Techniques to Enable a Highly-Scalable Global Address Space Model for Petascale Computing." International Journal of Parallel Programming 40:633-655.
  • Torres E, and GA DiLabio. 2012. "A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP." The Journal of Physical Chemistry Letters 3:1738-1744.
  • Tsuchiya T, and E Jakubikova. 2012. "Role of Noncoplanar Conformation in Facilitating Ground State Hole Transfer in Oxidized Porphyrin Dyads." The Journal of Physical Chemistry A 116:10107-10114.
  • van der Eide EF, T Liu, DM Camaioni, ED Walter, and RM Bullock. 2012. "Facile Thermal W-W Bond Homolysis in the N-Heterocyclic Carbene Containing Tungsten Dimer [CpW (CO)2(IMe)]2." Organometallics 31:1775-1789.
  • Vukmirovic N, CS Ponseca, H Nemec, A Yartsev, and V Sundström. 2012. "Insights into the Charge Carrier Terahertz Mobility in Polyfluorenes from Large-Scale Atomistic Simulations and Time-Resolved Terahertz Spectroscopy." The Journal of Physical Chemistry C 116:19665-19672.
  • Wagner LK, EH Majzoub, MD Allendorf, and JC Grossman. 2012. "Tuning Metal Hydride Thermodynamics via Size and Composition: Li-H, Mg-H, Al-H, and Mg-Al-H Nanoclusters for Hydrogen Storage." Physical Chemistry Chemical Physics 14:6611-6616.
  • Wang D, WF van Gunsteren, and Z Chai. 2012. "Recent Advances in Computational Actinoid Chemistry." Chemical Society Reviews 41:5836-5865.
  • Wang L, and J Zhang. 2012. "Structures and Energetics of SiGeHz0,+1, Ge2Hz0,+1, and Si2Hz0,+1: A Systematic Theoretical Study." International Journal of Mass Spectrometry 311:56-63.
  • Wander MCF, and KL Shuford. 2012. "A Theoretical Study of the Qualitative Reaction Mechanism for the Homogeneous Disproportionation of Pentavalent Uranyl Ions." Geochimica et Cosmochimica Acta 84:177-185.
  • Wang T, H Yin, D Wang, and M Valiev. 2012. "Hybrid Quantum Mechanical and Molecular Mechanics Study of the SN2 Reaction of CCl4 + OH‾ in Aqueous Solution: The Potential of Mean Force, Reaction Energetics, and Rate Constants." The Journal of Physical Chemistry A 116:2371-2376.
  • Wasio NA, RC Quardokus, RP Forrest, SA Corcelli, Y Lu, CS Lent, F Justaud, C Lapinte, and SA Kandel. 2012. "STM Imaging of Three-Metal-Center Molecules: Comparison of Experiment and Theory for Two Mixed-Valence Oxidation States." The Journal of Physical Chemistry C 116:25486-25492.
  • Watson MA, and GK-L Chan. 2012. "Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment." Journal of Chemical Theory and Computation 8:4013-4018.
  • Welby CE, S Grkinic, A Zahid, BS Uppal, EA Gibson, CR Rice, and PIP Elliott. 2012. "Synthesis, Characterisation and Theoretical Study of Ruthenium 4,4’-bi-1,2,3-Triazolyl Complexes: Fundamental Switching of the Nature of S1 and T1 States from MLCT to MC." Dalton Transactions 41:7637-7646.
  • Wick CD. 2012. "Hydronium Behavior at the Air-Water Interface with a Polarizable Multistate Empirical Valence Bond Model." The Journal of Physical Chemistry C 116:4026-4038.
  • Willow SY, and SS Xantheas. 2012. "Enhancement of Hydrogen Storage Capacity in Hydrate Lattices." Chemical Physics Letters 525-526:13-18.
  • Xantheas SS. 2012. "Low-Lying Energy Isomers and Global Minima of Aqueous Nanoclusters: Structures and Spectroscopic Features of the Pentagonal Dodecahedron (H2O)20 and (H3O)+(H2O)20." The Canadian Journal of Chemical Engineering 90:843-851.
  • Xie Y, HF Schaefer, R Silaghi-Dumitrescu, B Peng, Q-s Li, JA Stearns, and TR Rizzo. 2012. "Conformational Preferences of Gas-Phase Helices: Experiment and Theory Struggle to Agree: The Seven-Residue Peptide Ac-Phe-(Ala)5-Lys-H+." Chemistry – A European Journal 18:12941-12944.
  • Xu W, A Read, PK Koech, D Hu, C Wang, J Xiao, AB Padmaperuma, GL Graff, J Liu, and J-G Zhang. 2012. "Factors Affecting the Battery Performance of Anthraquinone-Based Organic Cathode Materials." Journal of Materials Chemistry 22:4032-4039.
  • Xu W, X Chen, F Ding, J Xiao, D Wang, A Pan, J Zheng, XS Li, AB Padmaperuma, and J-G Zhang. 2012. "Reinvestigation on the State-of-the-Art Nonaqueous Carbonate Electrolytes for 5 V Li-ion Battery Applications." Journal of Power Sources 213:304-316.
  • Yanai T, Y Kurashige, E Neuscamman, and GK-L Chan. 2012. "Extended Implementation of Canonical Transformation Theory: Parallelization and a New Level-Shifted Condition." Physical Chemistry Chemical Physics 14:7809-7820.
  • Yang D-D, and F Wang. 2012. "Structures and Stabilities of Group 17 Fluorides EF3 (E = I, At, and Element 117) with Spin-Orbit Coupling." Physical Chemistry Chemical Physics 14:15816-15825.
  • Yang L, R Sun, and WL Hase. 2012. "Direct Dynamics Determination of the Reaction Pathways for Decomposition of the Cross-Linked Epoxy Resin Constituent CH3-NH-CH=CH-CH3." Computational and Theoretical Chemistry 990:62-66.
  • Yamagata Y, Y Imamura, and H Nakai. 2012. "Constrained Self-Consistent Field Method Revisited toward Theoretical Designs of Functional Materials under External Field." Chemical Physics Letters 530:132-136.
  • Yu J, DM Huang, JG Shapter, and AD Abell. 2012. "Electrochemical and Computational Studies on Intramolecular Dissociative Electron Transfer in ß-Peptides." The Journal of Physical Chemistry C 116:26608-26617.
  • Yu W, Z Wu, H Chen, X Liu, AD MacKerell, and Z Lin. 2012. "Comprehensive Conformational Studies of Five Tripeptides and a Deduced Method for Efficient Determinations of Peptide Structures." The Journal of Physical Chemistry B 116:2269-2283.
  • Yu W, X Que, V Tipparaju, and JS Vetter. 2012. "HiCOO: Hierarchical Cooperation for Scalable Communication in Global Address Space Programming Models on Cray XT Systems." Journal of Parallel and Distributed Computing 72:1481-1492.
  • Zeinalipour-Yazdi CD, and RA van Santen. 2012. "Coverage-Dependent Adsorption Energy of Carbon Monoxide on a Rhodium Nanocluster." The Journal of Physical Chemistry C 116:8721-8730.
  • Zhao C, DM Camaioni, and JA Lercher. 2012. "Selective Catalytic Hydroalkylation and Deoxygenation of Substituted Phenols to Bicycloalkanes." Journal of Catalysis 288:92-103.
  • Zheng J, and DG Truhlar. 2012. "Multi-Path Variational Transition State Theory for Chemical Reaction Rates of Complex Polyatomic Species: Ethanol + OH Reactions." Faraday Discussions 157:59-88.
  • Zheng YB, JL Payton, T-B Song, BK Pathem, Y Zhao, H Ma, Y Yang, L Jensen, AKY Jen, and PS Weiss. 2012. "Surface-Enhanced Raman Spectroscopy to Probe Photoreaction Pathways and Kinetics of Isolated Reactants on Surfaces: Flat Versus Curved Substrates." Nano Letters 12:5362-5368.
  • Zhou C, S Matsika, M Kotur, and TC Weinacht. 2012. "Fragmentation Pathways in the Uracil Radical Cation." The Journal of Physical Chemistry A 116:9217-9227.
  • Zhukov V, and V Maslov. 2012. "I-V Characteristics and the Spectrum Width During Electron Tunneling through Nanosandwiches W—WO2—(Au-147)—Al2O3—Al and Nd—Nd2O3—(Au‾55)—Nd2O3—Nd. Part I: Quantum-Chemical Calculation of Energies of Orbitals for Anions of Nanoclusters Au55 and Au147." Russian Microelectronics 41:122-131.
  • Zwijnenburg MA. 2012. "Elucidating the Microscopic Origin of the Unique Optical Properties of Polypyrene." The Journal of Physical Chemistry C 116:20191-20198.

2011

  • Adams S, P de Castro, P Echenique, J Estrada, M Hanwell, P Murray-Rust, P Sherwood, J Thomas, and J Townsend. 2011. "The Quixote Project: Collaborative and Open Quantum Chemistry Data Management in the Internet Age." Journal of Cheminformatics 3:1-27.
  • Alecu IM, and DG Truhlar. 2011. "Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 1. Accurate Thermochemistry and Barrier Heights." The Journal of Physical Chemistry A 115:2811-2829.
  • Allolio C, and D Sebastiani. 2011. "Approaches to the Solvation of the Molecular Probe N-Methyl-6-Quinolone in Its Excited State." Physical Chemistry Chemical Physics 13:16395-16403.
  • Alonzo J, J Chen, J Messman, X Yu, K Hong, S Deng, O Swader, M Dadmun, JF Ankner, P Britt, JW Mays, M Malagoli, BG Sumpter, J-L Brédas, and SM Kilbey. 2011. "Assembly and Characterization of Well-Defined High-Molecular-Weight Poly(p-Phenylene) Polymer Brushes." Chemistry of Materials 23:4367-4374.
  • Anick DJ. 2011. "Comparison of Hydrated Hydroperoxide Anion (Hoo-)(H2o)N Clusters with Alkaline Hydrogen Peroxide (Hooh)(Oh-)(H2o)N-1 Clusters, N = 1-8, 20: An Ab Initio Study." The Journal of Physical Chemistry A 115:6327-6338.
  • Anger E, M Rudolph, L Norel, S Zrig, C Shen, N Vanthuyne, L Toupet, JAG Williams, C Roussel, J Autschbach, J Crassous, and R Réau. 2011. "Multifunctional and Reactive Enantiopure Organometallic Helicenes: Tuning Chiroptical Properties by Structural Variations of Mono- and Bis(platinahelicene)s." Chemistry - A European Journal 17:14178-14198.
  • Andreoni W, A Curioni, JMH Kroes, F Pietrucci, and O Gröning. 2011. "Exohedral Hydrogen Chemisorption on a Carbon Nanotube: The Clustering Effect." The Journal of Physical Chemistry C 116:269-275.
  • Aquino F, N Govind, and J Autschbach. 2011. "Scalar Relativistic Computations of Nuclear Magnetic Shielding and g-Shifts with the Zeroth-Order Regular Approximation and Range-Separated Hybrid Density Functionals." Journal of Chemical Theory and Computation 7:3278-3292.
  • Aravena D, and E Ruiz. 2011. "The Dilemma of CrIIINiII Exchange Interactions: Ferromagnetism Versus Antiferromagnetism." Chemistry - A European Journal 17:8841-8849.
  • Arora H, J Cano, F Lloret, and R Mukherjee. 2011. "Unprecedented Heptacopper(II) Cluster with Body-Centred Anti-Prismatic Topology. Structure, Magnetism and Density Functional Study." Dalton Transactions 40:10055-10062.
  • Assary RS, PC Redfern, J Greeley, and LA Curtiss. 2011. "Mechanistic Insights into the Decomposition of Fructose to Hydroxy Methyl Furfural in Neutral and Acidic Environments Using High-Level Quantum Chemical Methods." The Journal of Physical Chemistry B 115:4341-4349.
  • Autschbach J. 2011. "Time-Dependent Density Functional Theory for Calculating Origin-Independent Optical Rotation and Rotatory Strength Tensors." ChemPhysChem 12:3224-3235.
  • Atta-Fynn R, EJ Bylaska, GK Schenter, and WA de Jong. 2011. "Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies." The Journal of Physical Chemistry A 115:4665-4677.
  • Barcaro G, A Fortunelli, M Polak, and L Rubinovich. 2011. "Patchy Multishell Segregation in Pd-Pt Alloy Nanoparticles." Nano Letters 11:1766-1769.
  • Baum I, B Elsässer, LW Schwab, K Loos, and G Fels. 2011. "Atomistic Model for the Polyamide Formation from B-Lactam Catalyzed by Candida Antarctica Lipase B." ACS Catalysis 1:323-336.
  • Beste A, and AC Buchanan. 2011. "Kinetic Analysis of the Phenyl-Shift Reaction in B-O-4 Lignin Model Compounds: A Computational Study." The Journal of Organic Chemistry 76:2195-2203.
  • Belyakov A, A Baskakov, V Naraev, A Rykov, H Oberhammer, I Arnason, and S Wallevik. 2011. "Molecular Structure and Conformational Preferences of 1-Chloro-1-silacyclohexane, CH2(CH2CH2)2SiH-Cl, as Studies by Gas-Phase Electron Diffraction and Quantum Chemistry." Russian Journal of General Chemistry 81:2257-2261.
  • Biava M, GC Porretta, G Poce, C Battilocchio, S Alfonso, M Rovini, S Valenti, G Giorgi, V Calderone, A Martelli, L Testai, L Sautebin, A Rossi, G Papa, C Ghelardini, L Di Cesare Mannelli, A Giordani, P Anzellotti, A Bruno, P Patrignani, and M Anzini. 2011. "Novel Analgesic/Anti-Inflammatory Agents: Diarylpyrrole Acetic Esters Endowed with Nitric Oxide Releasing Properties." Journal of Medicinal Chemistry 54:7759-7771.
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  • Touati-Jallabe Y, L Chiche, A Hamzé, A Aumelas, V Lisowski, D Berthomieu, J Martinez, and J-F Hernandez. 2011. "Cyclic Peptides with a Diversely Substituted Guanidine Bridge: Solid-Phase Synthesis and Structural Analysis." Chemistry - A European Journal 17:2566-2570.
  • Tran DT, and RL Johnston. 2011. "Study of 40-Atom Pt-Au Clusters Using a Combined Empirical Potential-Density Functional Approach." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Science.
  • Tremblay JC, S Monturet, and P Saalfrank. 2011. "The Effects of Electron-Hole Pair Coupling on the Infrared Laser-Controlled Vibrational Excitation of NO on Au(111)." The Journal of Physical Chemistry A 115:10698-10707.
  • Uhlig F, O Marsalek, and P Jungwirth. 2011. "From a Localized H3O Radical to a Delocalized H3O+...e- Solvent-Separated Pair by Sequential Hydration." Physical Chemistry Chemical Physics 13:14003-14009.
  • Uray G, UG Wagner, and WMF Fabian. 2011. "Absolute Configuration of Axially Chiral Bisquinolones: DFT Calculations and X-Ray Crystallography." Computational and Theoretical Chemistry 977:103-110.
  • Valiev M, and SV Lymar. 2011. "Structural and Mechanistic Analysis through Electronic Spectra: Aqueous Hyponitrite Radical (N2O2-) and Nitrosyl Hyponitrite Anion (N3O3-)." The Journal of Physical Chemistry A 115:12004-12010.
  • Vasiliu M, S Li, AJ Arduengo, and DA Dixon. 2011. "Bond Energies in Models of the Schrock Metathesis Catalyst." The Journal of Physical Chemistry C 115:12106-12120.
  • van Dam HJJ, A Vishnu, and WA de Jong. 2011. "Designing a Scalable Fault Tolerance Model for High Performance Computational Chemistry: A Case Study with Coupled Cluster Perturbative Triples." Journal of Chemical Theory and Computation 7:66-75.
  • van Dam HJJ, WA de Jong, E Bylaska, N Govind, K Kowalski, TP Straatsma, and M Valiev. 2011. "NWChem: Scalable Parallel Computational Chemistry." Wiley Interdisciplinary Reviews-Computational Molecular Science 1:888-894.
  • Vidossich P, X Carpena, PC Loewen, I Fita, and C Rovira. 2011. "Oxygen Binding to Catalase-Peroxidase." The Journal of Physical Chemistry Letters 2:196-200.
  • Voss K, M Becker, A Villinger, VN Emel'yanenko, R Hellmann, B Kirchner, F Uhlig, SP Verevkin, and A Schulz. 2011. "Ionic Liquids Containing the Triply Negatively Charged Tricyanomelaminate Anion and a B(C6F5)3 Adduct Anion." Chemistry - A European Journal 17:13526-13537.
  • Wang D, M Valiev, and BC Garrett. 2011. "Ch2cl2 + Oh- Reaction in Aqueous Solution: A Combined Quantum Mechanical and Molecular Mechanics Study." The Journal of Physical Chemistry A 115:1380-1384.
  • Wang X-B, and SS Xantheas. 2011. "Photodetachment of Isolated Bicarbonate Anion: Electron Binding Energy of Hco3-." The Journal of Physical Chemistry Letters 2:1204-1210.
  • Wang YA, CY Yam, YK Chen, and G Chen. 2011. "Communication: Linear-Expansion Shooting Techniques for Accelerating Self-Consistent Field Convergence." Journal of Chemical Physics 134:241103.
  • Wójcik K, T Rüffer, H Lang, AA Auer, and M Mehring. 2011. "Novel Carbonyl Iron-Bismuth Clusters - Synthesis, Structure, Co2 Insertion and Potential as Molecular Precursors for Bifeo3." Journal of Organometallic Chemistry 696:1647-1651.
  • Wei F, G-S Wu, WHE Schwarz, and J Li. 2011. "Excited States and Absorption Spectra of UF6: A RASPT2 Theoretical Study with Spin-Orbit Coupling." Journal of Chemical Theory and Computation 7:3223-3231.
  • Woodcock HL, BT Miller, M Hodoscek, A Okur, JD Larkin, JW Ponder, and BR Brooks. 2011. "Mscale: A General Utility for Multiscale Modeling." Journal of Chemical Theory and Computation 7:1208-1219.
  • Yang L, R Sun, and WL Hase. 2011. "Use of Direct Dynamics Simulations to Determine Unimolecular Reaction Paths and Arrhenius Parameters for Large Molecules." Journal of Chemical Theory and Computation 7:3478-3483.
  • Yang L, R Taylor, WA de Jong, and WL Hase. 2011. "A Model Dmmp/Tio2 (110) Intermolecular Potential Energy Function Developed from Ab Initio Calculations." The Journal of Physical Chemistry C 115:12403-12413.
  • Yin H, D Wang, and M Valiev. 2011. "Hybrid Quantum Mechanical/Molecular Mechanics Study of the SN2 Reaction of CH3Cl+OH- in Water." The Journal of Physical Chemistry A 115:12047-12052.
  • Younker JM, A Beste, and AC Buchanan. 2011. "Computational Study of Bond Dissociation Enthalpies for Substituted β-O-4 Lignin Model Compounds." ChemPhysChem 12:3556-3565.
  • Yu Y, and H Wang. 2011. "Computational Study of Topological Effects on Intramolecular Electron Transfer in Mixed-Valence Compounds." Frontiers of Chemistry in China 6:280-286.
  • Zaragoza I, J Vergara, L Pérez-Manríquez, and R Salcedo. 2011. "A DFT Study of Addition Reaction between Fragment Ion (CH2) Units and Fullerene (C60) Molecule." Journal of Molecular Modeling 17:1035-1040.
  • Zarzycki P, S Kerisit, and K Rosso. 2011. "Computational Methods for Intramolecular Electron Transfer in a Ferrous-Ferric Iron Complex." Journal of Colloid and Interface Science 361:293-306.
  • Zheng YB, JL Payton, C-H Chung, R Liu, S Cheunkar, BK Pathem, Y Yang, L Jensen, and PS Weiss. 2011. "Surface-Enhanced Raman Spectroscopy to Probe Reversibly Photoswitchable Azobenzene in Controlled Nanoscale Environments." Nano Letters 11:3447-3452.
  • Zurek E. 2011. "Alkali Metals in Ethylenediamine: A Computational Study of the Optical Absorption Spectra and NMR Parameters of [M(en)3ð+·Mð-] Ion Pairs." Journal of the American Chemical Society 133:4829-4839.

2010

  • Ali ST, S Karamat, J Kona‡, and WMF Fabian. 2010. "Theoretical Prediction of Pka Values of Seleninic, Selenenic, Sulfinic, and Carboxylic Acids by Quantum-Chemical Methods." The Journal of Physical Chemistry A 114:12470-12478.
  • Aquino F, N Govind, and J Autschbach. 2010. "Electric Field Gradients Calculated from Two-Component Hybrid Density Functional Theory Including Spin-Orbit Coupling." Journal of Chemical Theory and Computation 6:2669-2686.
  • Assary RS, PC Redfern, JR Hammond, J Greeley, and LA Curtiss. 2010. "Predicted Thermochemistry for Chemical Conversions of 5-Hydroxymethylfurfural." Chemical Physics Letters 497:123-128
  • Bellini V, and M Affronte. 2010. "A Density-Functional Study of Heterometallic Cr-Based Molecular Rings." The Journal of Physical Chemistry B 114:14797-14806.
  • Bende A. 2010. "Hydrogen Bonding in the Urea Dimers and Adenine–Thymine DNA Base Pair: Anharmonic Effects in the Intermolecular H-Bond and Intramolecular H-Stretching Vibrations." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 125(3-6):253-268. DOI: 10.1007/s00214-009-0645-6.
  • Bende A, I Grosu, and I Turcu. 2010. "Molecular Modeling of Phenothiazine Derivatives: Self-Assembling Properties." The Journal of Physical Chemistry A 114:12479-12489.
  • Beste A, and AC Buchanan. 2010. "Substituent Effects on the Reaction Rates of Hydrogen Abstraction in the Pyrolysis of Phenethyl Phenyl Ethers." Energy & Fuels 24:2857-2867.
  • Bjornsson R, and M Buhl. 2010. "Electric Field Gradients of Transition Metal Complexes from Density Functional Theory: Assessment of Functionals, Geometries and Basis Sets." Dalton Transactions 39:5319-5324.
  • Bladow LL, CJ Stopera, WD Thweatt, and M Page. 2010. "Mixed Quantum-Classical Reaction Path Dynamics of Hcl Elimination from Chloroethane." The Journal of Physical Chemistry A 114:4304-4312.4137 doi: 10.1021/jp9072679
  • Blumenfeld ML, MP Steele, N Ilyas, and OLA Monti. 2010. "Interfacial Electronic Structure of Vanadyl Naphthalocyanine on Highly Ordered Pyrolytic Graphite." Surface Science 604:1649-1657
  • Bodi A, R Bjornsson, and I Arnason. 2010. "A Phenomenological Relationship between Molecular Geometry Change and Conformational Energy Change." Journal of Molecular Structure 978:14-19.
  • Bogatko SA, EJ Bylaska, and JH Weare. 2010. "First Principles Simulation of the Bonding, Vibrational, and Electronic Properties of the Hydration Shells of the High-Spin Fe3+ Ion in Aqueous Solutions." The Journal of Physical Chemistry A 114(5):2189-2200. DOI: 10.1021/jp904967n.
  • Bylaska EJ, KR Glaesemann, AR Felmy, M Vasiliu, DA Dixon, and PG Tratnyek. 2010. "Free Energies for Degradation Reactions of 1,2,3-Trichloropropane from Ab Initio Electronic Structure Theory." The Journal of Physical Chemistry A 114:12269-12282.
  • Cao J and T van Mourik. 2010. "Performance of the M06-L Density Functional for a Folded Tyr-Gly Conformer." Chemical Physics Letters 485(1-3):40-44. DOI: 10.1016/j.cplett.2009.12.029.
  • Carl DR, TE Cooper, J Oomens, JD Steill, and PB Armentrout. 2010. "Infrared Multiple Photon Dissociation Spectroscopy of Cationized Methionine: Effects of Alkali-Metal Cation Size on Gas-Phase Conformation." Physical Chemistry Chemical Physics 12:3384-3398. DOI: 10.1039/b919039b.
  • Carnevale V, G Fiorin, BG Levine, WF DeGrado, and ML Klein. 2010. "Multiple Proton Confinement in the M2 Channel from the Influenza a Virus†." The Journal of Physical Chemistry C 114:20856-20863.
  • Cauët E, M Valiev, and JH Weare. 2010. "Vertical Ionization Potentials of Nucleobases in a Fully Solvated DNA Environment." The Journal of Physical Chemistry B 114:5886-5894.
  • Cauët E, S Bogatko, E Mugeniwabagara, L Fusaro, Ae Kirsch-De Mesmaeker, M Luhmer, and N Vaeck. 2010. "Density Functional Theory Interpretation of the 1h Photo-Chemically Induced Dynamic Nuclear Polarization Enhancements Characterizing Photoreduced Polyazaaromatic Ru(Ii) Coordination Complexes." Inorganic Chemistry 49:7826-7831.
  • Chang TM, LX Dang, R Devanathan, and M Dupuis. 2010. "Structure and Dynamics of N,N-Diethyl-N-Methylammonium Triflate Ionic Liquid, Neat and with Water, from Molecular Dynamics Simulations." The Journal of Physical Chemistry A 114:12764-12774.
  • Chen S, S Raugei, R Rousseau, M Dupuis, and RM Bullock. 2010. "Homogeneous Ni Catalysts for H2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree-Fock Correlated Wave-Function Theory." The Journal of Physical Chemistry A 114:12716-12724.
  • Chepeleva LV, AY Matsakov, ZA Kondratyuk, FG Yaremenko, and AO Doroshenko. 2010. "Pyrazolyc 3-Hydroxychromones: Regulation of Esipt Reaction by The 'Flavonol-Like' Intramolecular Hydrogen Bonding to Carbonyl Group Oxygen, Which Dominates over The 'Alternative' H-Bond to Heterocyclic Nitrogen." Journal of Photochemistry and Photobiology A: Chemistry 209(2-3):163-173. DOI: 10.1016/j.jphotochem.2009.11.010.
  • Clerc DG, H Ledbetter, and A Migliori. 2010. "Electron-Density Distribution and Physical Properties of Plutonium-Gallium Alloys: Ab Initio Cluster Calculations." Journal of Physics and Chemistry of Solids 71:1609-1622.
  • Close DM. 2010. "One-Electron Oxidation of Individual DNA Bases and DNA Base Stacks." The Journal of Physical Chemistry A 114(4):1860-1867. DOI: 10.1021/jp906963f.
  • Coskuner O. 2010. "Single Ion and Dimerization Studies of the Al(III) Ion in Aqueous Solution." The Journal of Physical Chemistry A 114:10981-10987.
  • Cremades E, and E Ruiz. 2010. "Magnetic Properties of Largest-Spin Single Molecule Magnets: Mn17 Complexes—a Density Functional Theory Approach." Inorganic Chemistry 49:9641-9648.
  • Danovich D, and S Shaik. 2010. "Bound Triplet Pairs in the Highest Spin States of Coinage Metal Clusters." Journal of Chemical Theory and Computation 6:1479-1489.
  • de Almeida KJ, and HA Duarte. 2010. "Dehydrogenation of Methane by Gas-Phase Th, Th+, and Th2+: Theoretical Insights into Actinide Chemistry." Organometallics 29:3735-3745.
  • Devanathan R, A Venkatnathan, R Rousseau, M Dupuis, T Frigato, W Gu, and V Helms. 2010. "Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane." The Journal of Physical Chemistry B 114:13681-13690.
  • Ding F, H Wang, Q Wu, T Van Voorhis, S Chen, and JP Konopelski. 2010. "Computational Study of Bridge-Assisted Intervalence Electron Transfer." The Journal of Physical Chemistry A 114:6039-6046.
  • Dunne JF, K Manna, JW Wiench, A Ellern, M Pruski, and AD Sadow. 2010. "Bis(Oxazolinyl)Phenylborane: A Lewis Acid-Containing Ligand for Methide Abstraction-Based Coordination to Aluminum(III)." Dalton Transactions 39(2):641-653. DOI: 10.1039/b911851a.
  • Dyakonenko VV, AV Maleev, AI Zbruyev, VA Chebanov, SM Desenko, and OV Shishkin. 2010. "Layered Crystal Structure of Bicyclic Aziridines as Revealed by Analysis of Intermolecular Interactions Energy." CrystEngComm. Accessed May 14, 2010 at: http://www.rsc.org/delivery/_ArticleLinking/ArticleLinking.cfm?JournalCode=CE&Year=2010&ManuscriptID=b922131j&Iss=Advance_Article (last updated January 27, 2010). DOI: 10.1039/b922131j.
  • Ebata T, N Hontama, Y Inokuchi, T Haino, E Apra, and SS Xantheas. 2010. "Encapsulation of Arn Complexes by Calix[4]Arene: Endo- Vs. Exo-Complexes." Physical Chemistry Chemical Physics 12:4569-4579.
  • Ess DH, S Liu, and F De Proft. 2010. "Density Functional Steric Analysis of Linear and Branched Alkanes." The Journal of Physical Chemistry A 114:12952-12957.
  • Giannakoudis G, AI Papadopoulos, P Seferlis, and S Voutetakis. 2010. "Optimum Design and Operation under Uncertainty of Power Systems Using Renewable Energy Sources and Hydrogen Storage." International Journal of Hydrogen Energy 35(3):872-891. DOI: 10.1016/j.ijhydene.2009.11.044.
  • Gomez-Coca S, T Cauchy, and E Ruiz. 2010. "Extended Fe4 Butterfly Complexes: Theoretical Analysis of Magnetic Properties and Magnetostructural Maps." Dalton Transactions 39:4832-4837.
  • Gómez-Vidales V, M Vargas, I Meléndez, M Salmón, C Sansón-O, IP Zaragoza, M Zolotukhin, and R Salcedo. 2010. "Basic Medium Oxidation of Aromatic a-Hydroxy-Ketones: A Free Radical Mechanism." Journal of Molecular Structure 963(2-3):115-121. DOI: 10.1016/j.molstruc.2009.10.022.
  • Gonzalez Szwacki N, and CJ Tymczak. 2010. "The Symmetry of the Boron Buckyball and a Related Boron Nanotube." Chemical Physics Letters 494:80-83.
  • Grant DJ, EB Garner, MH Matus, MT Nguyen, KA Peterson, JS Francisco, and DA Dixon. 2010. "Thermodynamic Properties of the Xo2, X2o, Xyo, X2o2, and Xyo2 (X, Y = Cl, Br, and I) Isomers." The Journal of Physical Chemistry A 114:4254-4265.4141 doi: 10.1021/jp911320p
  • Greyson EC, J Vura-Weis, J Michl, and MA Ratner. 2010. "Maximizing Singlet Fission in Organic Dimers: Theoretical Investigation of Triplet Yield in the Regime of Localized Excitation and Fast Coherent Electron Transfer." The Journal of Physical Chemistry B 114:14168-14177.
  • Groenewold GS, WA de Jong, J Oomens, and MJ Van Stipdonk. 2010. "Variable Denticity in Carboxylate Binding to the Uranyl Coordination Complexes." Journal of the American Society for Mass Spectrometry 21:719-727.
  • Groenewold GS, MJ van Stipdonk, J Oomens, WA de Jong, GL Gresham, and ME McIlwain. 2010. "Vibrational Spectra of Discrete Uo22+ Halide Complexes in the Gas Phase." International Journal of Mass Spectrometry 297:67-75.
  • Guillon T, M Boggio-Pasqua, F Alary, J-L Heully, E Lebon, P Sutra, and A Igau. 2010. "Theoretical Investigation on the Photophysical Properties of Model Ruthenium Complexes with Diazabutadiene Ligands [Ru(Bpy)3-X(Dab)X]2+ (X = 1-3)." Inorganic Chemistry 49:8862-8872.
  • Gurin VS. 2010. "Towards a Quantum-Chemical Simulation of the Cadmium Chalcogenide Nanoclusters Linked with Biomolecules: An Effect of Terminating Group Upon the Core Geometry." Materials Science and Engineering: B 169:73-77.
  • Hargis JC, HF Schaefer III, KN Houk, and SE Wheeler. 2010. "Noncovalent Interactions of a Benzo[a]Pyrene Diol Epoxide with DNA Base Pairs: Insight into the Formation of Adducts of (+)-Bap De-2 with DNA." The Journal of Physical Chemistry A 114(4):2038-2044. DOI: 10.1021/jp911376p.
  • Hemelsoet K, F Van Durme, V Van Speybroeck, M-Fo Reyniers, and M Waroquier. 2010. "Bond Dissociation Energies of Organophosphorus Compounds: An Assessment of Contemporary Ab Initio Procedures." The Journal of Physical Chemistry A 114(8):2864-2873. DOI: 10.1021/jp908502d.
  • Heyndrickx W, G Occhipinti, Y Minenkov, and VR Jensen. 2010. "On the Nature of the Active Site in Ruthenium Olefin Coordination-Insertion Polymerization Catalysts." Journal of Molecular Catalysis A: Chemical 324:64-74.
  • Hontama N, Y Inokuchi, T Ebata, C Dedonder-Lardeux, C Jouvet, and SS Xantheas. 2010. "Structure of the Calix[4]Arene-(H2o) Cluster: The World's Smallest Cup of Water." The Journal of Physical Chemistry A 114:2967-2972.4139 doi: 10.1021/jp902967q
  • Jankowski K, K Nowakowski, I Grabowski, and J Wasilewski. 2010. "Ab Initio Dynamic Correlation Effects in Density Functional Theories: A Density Based Study for Argon." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 125(3-6):433-444. DOI: 10.1007/s00214-009-0638-5.
  • Jong WAd, E Bylaska, N Govind, CL Janssen, K Kowalski, T Muller, IMB Nielsen, HJJv Dam, V Veryazov, and R Lindh. 2010. "Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry." Physical Chemistry Chemical Physics 12:6896-6920.
  • Kang J, J Kim, H Ihee, and YS Lee. 2010. "Molecular Structures, Energetics, and Electronic Properties of Neutral and Charged Hgn Clusters (N = 2-8)." The Journal of Physical Chemistry A 114:5630-5639.
  • Kilimis DA and DG Papageorgiou. 2010. "Density Functional Study of Small Bimetallic Ag-Pd Clusters." Journal of Molecular Structure: THEOCHEM 939(1-3):112-117. DOI: 10.1016/j.theochem.2009.09.048.
  • Kilimis DA and DG Papageorgiou. 2010. "Structural and Electronic Properties of Small Bimetallic Ag-Cu Clusters." The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics 56(2):189-197. DOI: 10.1140/epjd/e2009-00295-1.
  • Kim Y, M Zhou, S Moy, J Morales, MA Cunningham, and A Joachimiak. 2010. "High-Resolution Structure of the Nitrile Reductase Quef Combined with Molecular Simulations Provide Insight into Enzyme Mechanism." Journal of Molecular Biology 404:127-137.
  • Kochhar G, and FY Naumkin. 2010. "Insertion Complexes of an Organic Molecule Trapped in Ion-Pairs." New Journal of Chemistry 34:2932-2936.
  • Koech PK, AB Padmaperuma, L Wang, JS Swensen, E Polikarpov, JT Darsell, JE Rainbolt, and DJ Gaspar. 2010. "Synthesis and Application of 1,3,4,5,7,8-Hexafluorotetracyanonaphthoquinodimethane (F6-Tnap): A Conductivity Dopant for Organic Light-Emitting Devices." Chemistry of Materials 22:3926-3932.
  • Kozak CR, KA Kistler, Z Lu, and S Matsika. 2010. "Excited-State Energies and Electronic Couplings of DNA Base Dimers." The Journal of Physical Chemistry B 114(4):1674-1683. DOI: 10.1021/jp9072697.
  • Kilyanek SM, EJ Stoebenau, N Vinayavekhin, and RF Jordan. 2010. "Mechanism of the Reaction of Vinyl Chloride with (A-Diimine)Pdme+ Species." Organometallics 29:1750-1760.
  • Kozak CR, KA Kistler, Z Lu, and S Matsika. 2010. "Excited-State Energies and Electronic Couplings of DNA Base Dimers." The Journal of Physical Chemistry B 114:1674-1683.
  • Krenske EH, KN Houk, and M Harmata. 2010. "Origin of Stereoselectivity in the (4 + 3) Cycloadditions of Chiral Alkoxy Siloxyallyl Cations with Furan." Organic Letters 12(3):444-447. DOI: 10.1021/ol902591k.
  • Kuster S, F Sauvage, MK Nazeeruddin, M Grätzel, FA Nüesch, and T Geiger. 2010. "Unsymmetrical Squaraine Dimer with an Extended [Pi]-Electron Framework: An Approach in Harvesting near Infra-Red Photons for Energy Conversion." Dyes and Pigments 87:30-38.
  • Kuta J, and AE Clark. 2010. "Trends in Aqueous Hydration across the 4f Period Assessed by Reliable Computational Methods." Inorganic Chemistry 49:7808-7817.
  • Laskin J, Z Yang, T Song, C Lam, and IK Chu. 2010. "Effect of the Basic Residue on the Energetics, Dynamics, and Mechanisms of Gas-Phase Fragmentation of Protonated Peptides." Journal of the American Chemical Society 132:16006-16016.
  • Lee MV, D Enders, T Nagao, and K Ariga. 2010. "Characteristic Ir C-C Stretch Enhancement in Monolayers by Nonconjugated, Noncumulated Unsaturated Bonds." Langmuir 26:4594-4597.4135 doi: 10.1021/la1001418
  • Li G, DM Camaioni, JE Amonette, ZC Zhang, TJ Johnson, and JL Fulton. 2010. "[Cucln]2-N Ion-Pair Species in 1-Ethyl-3-Methylimidazolium Chloride Ionic Liquid-Water Mixtures: Ultraviolet-Visible, X-Ray Absorption Fine Structure, and Density Functional Theory Characterization." The Journal of Physical Chemistry B 114:12614-12622.
  • Li J, SM Kathmann, H-S Hu, GK Schenter, T Autrey, and M Gutowski. 2010. "Theoretical Investigations on the Formation and Dehydrogenation Reaction Pathways of H(Nh2bh2)Nh (N = 1-4) Oligomers: Importance of Dihydrogen Interactions." Inorganic Chemistry 49:7710-7720.
  • Li S and DA Dixon. 2010. "Molecular Structures and Energetics of the (ZrO2)n and (HfO2)n (N = 1-4) Clusters and Their Anions." The Journal of Physical Chemistry A 114(7):2665-2683. DOI: 10.1021/jp910310j.
  • Liu S, H Hu, and LG Pedersen. 2010. "Steric, Quantum, and Electrostatic Effects on Sn2 Reaction Barriers in Gas Phase." The Journal of Physical Chemistry A 114:5913-5918.
  • Maillard A, and A Rochefort. 2010. "Band Alignment Engineering in Organized Rrp3ht/C60 Bulk Heterojunction." Organic Electronics 11:1991-1998.
  • Mackie ID, and GA DiLabio. 2010. "Accurate Dispersion Interactions from Standard Density-Functional Theory Methods with Small Basis Sets." Physical Chemistry Chemical Physics 12:6092-6098.
  • Matus MH, S-Y Liu, and DA Dixon. 2010. "Dehydrogenation Reactions of Cyclic C2B2N2H12 and C4BNH12 Isomers." The Journal of Physical Chemistry A 114(7):2644-2654. DOI: 10.1021/jp9102838.
  • Maurer RJ, and AF Sax. 2010. "Molecular Dynamics of Cellulose Crystal Surfaces with Chemshell." Procedia Computer Science 1:1143-1148.
  • Mishin Y, M Asta, and J Li. 2010. "Atomistic Modeling of Interfaces and Their Impact on Microstructure and Properties." Acta Materialia 58(4):1117-1151. DOI: 10.1016/j.actamat.2009.10.049.
  • Mukherjee S, S Chowdhury, AP Chattopadhyay, and H Stoeckli-Evans. 2010. "Spectroscopic, Structure and Dft Studies of Copper(II) and Palladium(II) Complexes of Pyridine-2-Carboxaldehyde-2-Pyridylhydrazone: A Chromogenic Agent for Palladium(II)." Polyhedron 29(3):1182-1188. DOI: 10.1016/j.poly.2009.12.008.
  • Mura M, A Gulans, T Thonhauser, and L Kantorovich. 2010. "Role of Van Der Waals Interaction in Forming Molecule-Metal Junctions: Flat Organic Molecules on the Au(111) Surface." Physical Chemistry Chemical Physics 12:4759-4767. DOI: 10.1039/b920121a.
  • Naumkin FY. 2010. "Complexes of Be and Mg with Unsaturated Hydrocarbon Molecules: Inter- and Intramolecular Cooperativity of Binding." Chemical Physics Letters 499:203-208.
  • Nizovtsev AS, GA Bogdanchikov, and AV Baklanov. 2010. "The Computational Study of The "Inversion Substitution" Reactions Cx3br + o2 --> cx3o2 + br (X = h, F)." Combustion and Flame 157:1382-1389.
  • Potter RG, DM Camaioni, M Vasiliu, and DA Dixon. 2010. "Thermochemistry of Lewis Adducts of Bh3 and Nucleophilic Substitution of Triethylamine on Nh3bh3 in Tetrahydrofuran." Inorganic Chemistry 49:10512-10521.
  • Ritz B, H Heller, A Myalitsin, A Kornowski, FJ Martin-Martinez, S Melchor, JA Dobado, BH Juárez, H Weller, and C Klinke. 2010. "Reversible Attachment of Platinum Alloy Nanoparticles to Nonfunctionalized Carbon Nanotubes." ACS Nano 4:2438-2444.4138 doi: 10.1021/nn100240c
  • Rustad JR, EJ Bylaska, VE Jackson, and DA Dixon. 2010. "Calculation of Boron-Isotope Fractionation between B(Oh)3(Aq) And." Geochimica et Cosmochimica Acta 74:2843-2850.
  • Rustad JR, WH Casey, Q-Z Yin, EJ Bylaska, AR Felmy, SA Bogatko, VE Jackson, and DA Dixon. 2010. "Isotopic Fractionation of Mg2+(Aq), Ca2+(Aq), and Fe2+(Aq) with Carbonate Minerals." Geochimica et Cosmochimica Acta 74:6301-6323.
  • Shao N, W Huang, Y Gao, L-M Wang, X Li, L-S Wang, and XC Zeng. 2010. "Probing the Structural Evolution of Medium-Sized Gold Clusters: Aun- (N = 27-35)." Journal of the American Chemical Society 132:6596-6605.
  • Shevlin SA, and SM Woodley. 2010. "Electronic and Optical Properties of Doped and Undoped (Tio2)N Nanoparticles." The Journal of Physical Chemistry C 114:17333-17343.
  • Shi Y-K, ZH Li, and K-N Fan. 2010. "Validation of Density Functional Methods for the Calculation of Small Gold Clusters." The Journal of Physical Chemistry A 114:10297-10308.
  • Shishkov IF, VA Sipachev, PI Dem'yanov, OV Dorofeeva, N Vogt, YV Vishnevskiy, and LV Vilkov. 2010. "An Alternative Gas-Phase Electron Diffraction and Quantum Chemical Study of Nitroethane." Journal of Molecular Structure 978:41-47.
  • Silva AM, MS Pires, VN Freire, EL Albuquerque, DL Azevedo, and EWS Caetano. 2010. "Graphene Nanoflakes: Thermal Stability, Infrared Signatures, and Potential Applications in the Field of Spintronics and Optical Nanodevices." The Journal of Physical Chemistry C 114:17472-17485.
  • Silverstein DW, and L Jensen. 2010. "Understanding the Resonance Raman Scattering of Donor-Acceptor Complexes Using Long-Range Corrected Dft." Journal of Chemical Theory and Computation 6:2845-2855.
  • Sit PHL, A Migliore, M-H Ho, and ML Klein. 2010. "Quantum Mechanical and Quantum Mechanical/Molecular Mechanical Studies of the Iron-Dioxygen Intermediates and Proton Transfer in Superoxide Reductase." Journal of Chemical Theory and Computation 6:2896-2909.
  • Skomurski FN, S Kerisit, and KM Rosso. 2010. "Structure, Charge Distribution, and Electron Hopping Dynamics in Magnetite (Fe3o4) (1 0 0) Surfaces from First Principles." Geochimica et Cosmochimica Acta 74:4234-4248.
  • Slavicek P and M Lewerenz. 2010. "Snowballs, Quantum Solvation and Coordination: Lead Ions inside Small Helium Droplets." Physical Chemistry Chemical Physics 12:1152-1161. DOI: 10.1039/b918186e.
  • Smaali K, Sp Lenfant, S Karpe, Mtn Ocafrain, P Blanchard, D Deresmes, S Godey, A Rochefort, J Roncali, and D Vuillaume. 2010. "High on-Off Conductance Switching Ratio in Optically-Driven Self-Assembled Conjugated Molecular Systems." ACS Nano 4:2411-2421.4142 doi: 10.1021/nn100295x
  • Soares TA, CB Boschek, D Apiyo, C Baird, and TP Straatsma. 2010. "Molecular Basis of the Structural Stability of a Top7-Based Scaffold at Extreme Ph and Temperature Conditions." Journal of Molecular Graphics and Modelling 28:755-765.
  • Stott AC, JI Brauer, A Garg, SV Pepper, PB Abel, C DellaCorte, RD Noebe, G Glennon, E Bylaska, and DA Dixon. 2010. "Bonding and Microstructural Stability in Ni55ti45 Studied by Experimental and Theoretical Methods." The Journal of Physical Chemistry C 114:19704-19713.
  • Swart M, M Sola, and FM Bickelhaupt. 2010. "Density Functional Calculations of E2 and S(N)2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy." Journal of Chemical Theory and Computation 6:3145-3152.
  • Tissot A, M-L Boillot, Sb Pillet, E Codjovi, K Boukheddaden, and LvM Lawson Daku. 2010. "Unidirectional Photoisomerization of Styrylpyridine for Switching the Magnetic Behavior of an Iron(Ii) Complex: A Mlct Pathway in Crystalline Solids." The Journal of Physical Chemistry C 114:21715-21722.
  • Valiev M, EJ Bylaska, N Govind, K Kowalski, TP Straatsma, HJJ Van Dam, D Wang, J Nieplocha, E Apra, TL Windus, and WA de Jong. 2010. "Nwchem: A Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations." Computer Physics Communications 181:1477-1489.
  • Van Ginhoven RM, JE Jaffe, S Kerisit, and KM Rosso. 2010. "Trapping of Holes and Excitons in Scintillators: CsI and LaX3 (X = Cl, Br)." Nuclear Science, IEEE Transactions on 57:2303-2308.
  • Vázquez-Mayagoitia Á, J Garza, R Vargas, C Frontana, M Gómez, I González, and JL Gázquez. 2010. "Simple Charge Transfer Model for One Electron Oxidation and Reduction Processes: Describing Reactive Sites in Benzocarbazolediones and Gallates." Journal of Molecular Structure: THEOCHEM 943(1-3):59-64. DOI: 10.1016/j.theochem.2009.10.018.
  • Vázquez-Mayagoitia Á, CD Sherrill, E Aprà, and BG Sumpter. 2010. "An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations." Journal of Chemical Theory and Computation 6(3):727-734. DOI: 10.1021/ct900551z.
  • Veverková E, J Strasserová, R Sebesta, and S Toma. 2010. "Asymmetric Mannich Reaction Catalyzed by N-Arylsulfonyl-L-Proline Amides." Tetrahedron: Asymmetry 21(1):58-61. DOI: 10.1016/j.tetasy.2009.12.013.
  • Von Ruden AL, L Cosimbescu, E Polikarpov, PK Koech, JS Swensen, L Wang, JT Darsell, and AB Padmaperuma. 2010. "Phosphine Oxide Based Electron Transporting and Hole Blocking Materials for Blue Electrophosphorescent Organic Light Emitting Devices." Chemistry of Materials 22:5678-5686.
  • Warren JG, G Revilla-López, C Alemán, AI Jiménez, C Cativiela, and J Torras. 2010. "Conformational Preferences of Proline Analogues with a Fused Benzene Ring." The Journal of Physical Chemistry B 114:11761-11770. Zhang J, and WL Hase. 2010. "Electronic Structure Theory Study of the F- + Ch3i → Fch3 + I- Potential Energy Surface." The Journal of Physical Chemistry A 114:9635-9643.
  • West AL, F St. John, PEM Lopes, AD MacKerell, E Pozharski, and SLJ Michel. 2010. "Holo-Ni(Ii)Hpnikr Is an Asymmetric Tetramer Containing Two Different Nickel-Binding Sites." Journal of the American Chemical Society 132:14447-14456.
  • West PS, RL Johnston, G Barcaro, and A Fortunelli. 2010. "The Effect of Co and H Chemisorption on the Chemical Ordering of Bimetallic Clusters." The Journal of Physical Chemistry C 114:19678-19686.
  • Wander MCF, JR Rustad, and WH Casey. 2010. "Influence of Explicit Hydration Waters in Calculating the Hydrolysis Constants for Geochemically Relevant Metals." The Journal of Physical Chemistry A 114(4):1917-1925. DOI: 10.1021/jp908938p.
  • Wheeler SE and KN Houk. 2010. "Integration Grid Errors for Meta-Gga-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals." Journal of Chemical Theory and Computation 6(2):395-404. DOI: 10.1021/ct900639j.
  • Wheeler SE, AJ McNeil, P Müller, TM Swager, and KN Houk. 2010. "Probing Substituent Effects in Aryl-Aryl Interactions Using Stereoselective Diels-Alder Cycloadditions." Journal of the American Chemical Society 132(10):3304-3311. DOI: 10.1021/ja903653j.
  • Wick CD, T-M Chang, and LX Dang. 2010. "Molecular Mechanism of Co2 and So2 Molecules Binding to the Air/Liquid Interface of 1-Butyl-3-Methylimidazolium Tetrafluoroborate Ionic Liquid: A Molecular Dynamics Study with Polarizable Potential Models." The Journal of Physical Chemistry B 114:14965-14971.
  • Wu H, and CD Wick. 2010. "Computational Investigation on the Role of Plasticizers on Ion Conductivity in Poly(Ethylene Oxide) Litfsi Electrolytes." Macromolecules 43:3502-3510.4143 doi: 10.1021/ma902758w
  • Wuest JD, and A Rochefort. 2010. "Strong Adsorption of Aminotriazines on Graphene." Chemical Communications 46:2923-2925.
  • Yang X-F, Y-L Wang, Y-F Zhao, A-Q Wang, T Zhang, and J Li. 2010. "Adsorption-Induced Structural Changes of Gold Cations from Two- to Three-Dimensions." Physical Chemistry Chemical Physics 12:3038-3043. DOI: 10.1039/b921367h.
  • Ye X, S Cui, VF de Almeida, BP Hay, and B Khomami. 2010. "Uranyl Nitrate Complex Extraction into Tbp/Dodecane Organic Solutions: A Molecular Dynamics Study." Physical Chemistry Chemical Physics12:15406-15409.
  • Yezdimer EM and RH Wood. 2010. "Problems with Some Current Water Models for Close Pair Interactions That Are Not Near the Minimum Energy." Journal of Chemical Theory and Computation 6(2):438-442. DOI: 10.1021/ct900447n.
  • Yoo S, E Apra`, XC Zeng, and SS Xantheas. 2010. "High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2o)16 and (H2o)17: A New Global Minimum for (H2o)16." The Journal of Physical Chemistry Letters 1:3122-3127.
  • Yu W, X Que, V Tipparaju, R Graham, and J Vetter. 2010. "Cooperative Server Clustering for a Scalable Gas Model on Petascale Cray Xt5 Systems." Computer Science - Research and Development 25:57-64.
  • Zhang J, J Mikosch, S Trippel, R Otto, M Weidemüller, R Wester, and WL Hase. 2010. "F- + Ch3i → Fch3 + I- Reaction Dynamics. Nontraditional Atomistic Mechanisms and Formation of a Hydrogen-Bonded Complex." The Journal of Physical Chemistry Letters 1:2747-2752.
  • Zimmerman PM, Z Zhang, and CB Musgrave. 2010. "Simultaneous Two-Hydrogen Transfer as a Mechanism for Efficient Co2 Reduction." Inorganic Chemistry 49:8724-8728.

2009

  • Ahmed TJ, BR Fox, SMM Knapp, RB Yelle, JJ Juliette, and DR Tyler. 2009. "Investigation of the Reactivity of Pt Phosphinito and Molybdocene Nitrile Hydration Catalysts with Cyanohydrins." Inorganic Chemistry 48(16):7828-7837. DOI: 10.1021/ic900734d.
  • Andzelm J, BC Rinderspacher, A Rawlett, J Dougherty, R Baer, and N Govind. 2009. "Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores." Journal of Chemical Theory and Computation 5(10):2835-2846. DOI: 10.1021/ct900231r.
  • Armentrout PB, A Gabriel, and RM Moision. 2009. "An Experimental and Theoretical Study of Alkali Metal Cation/Methionine Interactions." International Journal of Mass Spectrometry 283(1-3):56-68. DOI:10.1016/j.ijms.2009.01.010.
  • Aubriet F, J-J Gaumet, WA de Jong, GS Groenewold, AK Gianotto, ME McIlwain, MJ Van Stipdonk, and CM Leavitt. 2009. "Cerium Oxyhydroxide Clusters: Formation, Structure, and Reactivity." The Journal of Physical Chemistry A 113(22):6239-6252. DOI: 10.1021/jp9015432.
  • Auer AA, D Mansfeld, C Nolde, W Schneider, M Schürmann, and M Mehring. 2009. "Bismuth-Arene π-Interaction: A Combined Experimental and Theoretical Approach." Organometallics 28(18):5405-5411. DOI: 10.1021/om900536r.
  • Bahadur RP, S Kannan, and M Zacharias. 2009. "Binding of the Bacteriophage P22 N-Peptide to the boxB RNA Motif Studied by Molecular Dynamics Simulations." Biophysical Journal 97(12):3139-3149. DOI:10.1016/j.bpj.2009.09.035.
  • Barnes GL and WL Hase. 2009. "NH4 + CH4 Gas Phase Collisions as a Possible Analogue to Protonated Peptide/Surface Induced Dissociation." The Journal of Physical Chemistry A 113(26):7543-7547. DOI: 10.1021/jp900919s.
  • Bencini A and F Totti. 2009. "A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters." Journal of Chemical Theory and Computation 5(1):144-154. DOI: 10.1021/ct800361x.
  • Beste A and AC Buchanan III. 2009. "Computational Study of Bond Dissociation Enthalpies for Lignin Model Compounds. Substituent Effects in Phenethyl Phenyl Ethers." The Journal of Organic Chemistry 74(7):2837-2841. DOI: 10.1021/jo9001307.
  • Bickmore BR, KM Rosso, ID Brown, and S Kerisit. 2009. "Bond-Valence Constraints on Liquid Water Structure." The Journal of Physical Chemistry A 113(9):1847-1857. DOI: 10.1021/jp810364t.
  • Bjornsson R and I Arnason. 2009. "Conformational Properties of Six-Membered Heterocycles: Accurate Relative Energy Differences with DFT, the Importance of Dispersion Interactions and Silicon Substitution Effects." Physical Chemistry Chemical Physics 11(39):8689-8697. DOI: 10.1039/b910016d.
  • Boily J-F and RD Lins. 2009. "Electrostatic Cooperativity of Hydroxyl Groups at Metal Oxide Surfaces." The Journal of Physical Chemistry C 113(38):16568-16570. DOI: 10.1021/jp906124a.
  • Botello-Méndez AsR, E Cruz-Silva, F López-Urías, BG Sumpter, V Meunier, M Terrones, and H Terrones. 2009. "Spin Polarized Conductance in Hybrid Graphene Nanoribbons Using 5-7 Defects." ACS Nano 3:3606-3612.
  • Bryantsev VS, MS Diallo, ACT van Duin, and WA Goddard III. 2009. "Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters." Journal of Chemical Theory and Computation 5(4):1016-1026. DOI: 10.1021/ct800549f.
  • Bylaska EJ, M Holst, and JH Weare. 2009. "Adaptive Finite Element Method for Solving the Exact Kohn-Sham Equation of Density Functional Theory." Journal of Chemical Theory and Computation 5(4):937-948. DOI: 10.1021/ct800350j.
  • Camaioni DM, B Ginovska, and M Dupuis. 2009. "Modeling the Reaction of Fe Atoms with CCl4." The Journal of Physical Chemistry C 113(5):1830-1836. DOI: 10.1021/jp807604f.
  • Campbell SE, M Collins, L Xie, and JJ BelBruno. 2009. "Surface Morphology of Spin-Coated Molecularly Imprinted Polymer Films." Surface and Interface Analysis 41(4):347-356. DOI: 10.1002/sia.3030.
  • Cappellini G, G Malloci, and G Mulas. 2009. "Electronic Excitations of Oligoacenes: A Time Dependent Density Functional Theory Study." Superlattices and Microstructures 46(1-2):14-18. DOI: 10.1016/j.spmi.2008.12.019.
  • Castro ME, A Niño, and C Muñoz-Caro. 2009. "Gmat. A Software Tool for the Computation of the Rovibrational G Matrix." Computer Physics Communications 180(7):1183-1187. DOI: 10.1016/j.cpc.2009.01.006.
  • Chen B, C Lei, Y Shin, and J Liu. 2009. "Probing Mechanisms for Enzymatic Activity Enhancement of Organophosphorus Hydrolase in Functionalized Mesoporous Silica." Biochemical and Biophysical Research Communications 390(4):1177-1181.
  • Cohen AJ, P Mori-Sánchez, and W Yang. 2009. "Second-Order Perturbation Theory with Fractional Charges and Fractional Spins." Journal of Chemical Theory and Computation 5(4):786-792. DOI: 10.1021/ct8005419.
  • Coskuner O, DE Bergeron, L Rincon, JW Hudgens, and CA Gonzalez. 2009. "Identification of Active Sites of Biomolecules Ii: Saccharide and Transition Metal Ion in Aqueous Solution." The Journal of Physical Chemistry A 113(11):2491-2499. DOI: 10.1021/jp805747f.
  • Cramer C and D Truhlar. 2009. "Reply to Comment On 'A Universal Approach to Solvation Modeling'." Accounts of Chemical Research 42(4):493-497. DOI: 10.1021/ar900004j.
  • Cremades E, J Cano, E Ruiz, G Rajaraman, CJ Milios, and EK Brechin. 2009. "Theoretical Methods Enlighten Magnetic Properties of a Family of Mn6 Single-Molecule Magnets." Inorganic Chemistry 48(16):8012-8019. DOI: 10.1021/ic900992r.
  • Cremades E, T Cauchy, J Cano, and E Ruiz. 2009. "Can Theoretical Methods Go Beyond the Experimental Data? The Case of Molecular Magnetism." Dalton Transactions (30):5873-5878. DOI: 10.1039/b902745a.
  • Crosby LD and TL Windus. 2009. "Temperature Scaling Method for Markov Chains." The Journal of Physical Chemistry A 113(3):607-616. DOI: 10.1021/jp805688j.
  • De Luca G, A Gugliuzza, and E Drioli. 2009. "Competitive Hydrogen-Bonding Interactions in Modified Polymer Membranes: A Density Functional Theory Investigation." The Journal of Physical Chemistry B 113(16):5473-5477. DOI: 10.1021/jp900228z.
  • De Silva CR, JD Musgraves, Z Schneider, BG Potter, TJ Boyle, K Simmons-Potter, and LR Corrales. 2009. "Intrinsic Electronic Transitions of the Absorption Spectrum of (OPy)2Ti(TAP)2: Implications Toward Photostructural Modifications." The Journal of Physical Chemistry A 113(19):5598-5601. DOI: 10.1021/jp9016008.
  • Dearden DV, TA Ferrell, MC Asplund, LW Zilch, RR Julian, and MF Jarrold. 2009. "One Ring to Bind Them All: Shape-Selective Complexation of Phenylenediamine Isomers with Cucurbit[6]uril in the Gas Phase." The Journal of Physical Chemistry A 113(6):989-997. DOI: 10.1021/jp808771n.
  • Deskins NA. 2009. "Ti 3p Electrons: Core or Valence?" Chemical Physics Letters 471(1-3):75-79. DOI: 10.1016/j.cplett.2009.02.011.
  • Deskins NA and M Dupuis. 2009. "Intrinsic Hole Migration Rates in TiO2 from Density Functional Theory." The Journal of Physical Chemistry C 113(1):346-358. DOI: 10.1021/jp802903c.
  • Doroshenko AO. 2009. "Comments on the Paper 'Esipt from S2 Singlet State in 3-Hydroxyflavone' by V.I. Tomin and R. Jaworski [J. Mol. Struct. 924-926 (2009) 461-465]." Journal of Molecular Structure 933(1-3):169-171. DOI: 10.1016/j.molstruc.2009.06.012.
  • Dyall KG. 2009. "Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements." The Journal of Physical Chemistry A 113(45):12638-12644. DOI: 10.1021/jp905057q.
  • Elsasser B, M Valiev, and JH Weare. 2009. "A Dianionic Phosphorane Intermediate and Transition States in an Associative AN+DN Mechanism for the RibonucleaseA Hydrolysis Reaction." Journal of the American Chemical Society 131(11):3869-3871. DOI: 10.1021/ja807940y.
  • Feng J, K-Y Wong, GC Lynch, X Gao, and BM Pettitt. 2009. "Salt Effects on Surface-Tethered Peptides in Solution." The Journal of Physical Chemistry B 113(28):9472-9478. DOI: 10.1021/jp902537f.
  • Giardini A, F Rondino, A Paladini, M Speranza, M Satta, and S Piccirillo. 2009. "Enantioselective HF Loss Promoted by Resonant Two-Photon Ionization of Supersonically Expanded (R)-1-Phenyl-2,2,2-Trifluoroethanol Clusters." The Journal of Physical Chemistry A 113(52):15127-15135. DOI: 10.1021/jp905322n.
  • Gómez-Coca S, E Ruiz, and J Kortus. 2009. "Single-Molecule Magnet Fe9 Supramolecular Dimers: A Theoretical Approach to Intramolecular and Intermolecular Exchange Interactions." Chemical Communications 29:4363-4365. DOI: 10.1039/b905950d.
  • Govind N, PV Sushko, WP Hess, M Valiev, and K Kowalski. 2009. "Excitons in Potassium Bromide: A Study Using Embedded Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods." Chemical Physics Letters 470(4-6):353-357. DOI: 10.1016/j.cplett.2009.01.073.
  • Govind N, M Valiev, L Jensen, and K Kowalski. 2009. "Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory." The Journal of Physical Chemistry A 113(21):6041-6043. DOI: 10.1021/jp902118k.
  • Gu W and V Helms. 2009. "Tightly Connected Water Wires Facilitate Fast Proton Uptake at the Proton Entrance of Proton Pumping Proteins." Journal of the American Chemical Society 131(6):2080-2081. DOI: 10.1021/ja809301w.
  • Hartono A, Q Lu, T Henretty, S Krishnamoorthy, H Zhang, G Baumgartner, DE Bernholdt, M Nooijen, R Pitzer, J Ramanujam, and P Sadayappan. 2009. "Performance Optimization of Tensor Contraction Expressions for Many-Body Methods in Quantum Chemistry." The Journal of Physical Chemistry A 113(45):12715-12723. DOI: 10.1021/jp9051215.
  • Heaton AL, VN Bowman, J Oomens, JD Steill, and PB Armentrout. 2009. "Infrared Multiple Photon Dissociation Spectroscopy of Cationized Asparagine: Effects of Metal Cation Size on Gas-Phase Conformation." The Journal of Physical Chemistry A 113(19):5519-5530. DOI: 10.1021/jp9008064.
  • Hontama N, Y Inokuchi, T Ebata, C Dedonder-Lardeux, C Jouvet, and SS Xantheas. 2009. "Structure of the Calix[4]Arene-(H2O) Cluster: The World's Smallest Cup of Water " The Journal of Physical Chemistry A 114(9):2967-2972. DOI: 10.1021/jp902967q.
  • Jelen F, P Lachowicz, W Apostoluk, A Mateja, ZS Derewenda, and J Otlewski. 2009. "Dissecting the Thermodynamics of GAP-RhoA Interactions." Journal of Structural Biology 165(1):10-18. DOI: 10.1016/j.jsb.2008.09.007.
  • Jensen L and N Govind. 2009. "Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory." The Journal of Physical Chemistry A 113(36):9761-9765. DOI: 10.1021/jp905893v.
  • Justino LLG, ML Ramos, PE Abreu, RA Carvalho, AJFN Sobral, U Scherf, and HD Burrows. 2009. "Conformational Studies of Poly(9,9-dialkylfluorene)s in Solution Using NMR Spectroscopy and Density Functional Theory Calculations." The Journal of Physical Chemistry B 113(35):11808-11821. DOI: 10.1021/jp902666e.
  • Kakhiani K, U Lourderaj, W Hu, D Birney, and WL Hase. 2009. "Cyclohexane Isomerization. Unimolecular Dynamics of the Twist-Boat Intermediate." The Journal of Physical Chemistry A 113(16):4570-4580. DOI: 10.1021/jp811208g.
  • Kannan S and M Zacharias. 2009. "Simulated Annealing Coupled Replica Exchange Molecular Dynamics—An Efficient Conformational Sampling Method." Journal of Structural Biology 166(3):288-294. DOI: 10.1016/j.jsb.2009.02.015.
  • Kariev A and ME Green. 2009. "Quantum Calculations on Water in the KcsA Channel Cavity with Permeant and Non-Permeant Ions." Biochimica et Biophysica Acta (BBA) - Biomembranes 1788(5):1188-1192. DOI: 10.1016/j.bbamem.2008.12.015.
  • Ke S-H, W Yang, S Curtarolo, and HU Baranger. 2009. "Thermopower of Molecular Junctions: An ab Initio Study." Nano Letters 9(3):1011-1014. DOI: 10.1021/nl8031229.
  • Kishore RSK, O Kel, N Banerji, D Emery, G Bollot, J Mareda, A Gomez-Casado, P Jonkheijm, J Huskens, P Maroni, M Borkovec, E Vauthey, N Sakai, and S Matile. 2009. "Ordered and Oriented Supramolecular n/p-Heterojunction Surface Architectures: Completion of the Primary Color Collection." Journal of the American Chemical Society 131(31):11106-11116. DOI: 10.1021/ja9030648.
  • Klamt A, B Mennucci, J Tomasi, V Barone, C Curutchet, M Orozco, and FJ Luque. 2009. "On the Performance of Continuum Solvation Methods. A Comment On 'Universal Approaches to Solvation Modeling'." Accounts of Chemical Research 42(4):489-492. DOI: 10.1021/ar800187p.
  • Korth M and S Grimme. 2009. "'Mindless' DFT Benchmarking." Journal of Chemical Theory and Computation 5(4):993-1003. DOI: 10.1021/ct800511q.
  • Leavitt CM, VS Bryantsev, WA de Jong, MS Diallo, WA Goddard III, GS Groenewold, and MJ Van Stipdonk. 2009. "Addition of H2O and O2 to Acetone and Dimethylsulfoxide Ligated Uranyl(V) Dioxocations." The Journal of Physical Chemistry A 113(11):2350-2358. DOI: 10.1021/jp807651c.
  • Li S, JM Hennigan, and DA Dixon, and KA Peterson. 2009. "Accurate Thermochemistry for Transition Metal Oxide Clusters." The Journal of Physical Chemistry A 113(27):7861-7877. DOI: 10.1021/jp810182a.
  • Li S, H-J Zhai, L-S Wang, and DA Dixon. 2009. "Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M3O8 and M3O8- (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations." The Journal of Physical Chemistry A 113(42):11273-11288. DOI: 10.1021/jp9082008.
  • Lipton AS, RW Heck, WA de Jong, AR Gao, X Wu, A Roehrich, GS Harbison, and PD Ellis. 2009. "Low Temperature 65Cu NMR Spectroscopy of the Cu+ Site in Azurin." Journal of the American Chemical Society 131(39):13992-13999. DOI: 10.1021/ja901308v.
  • Marenich AV, CJ Cramer, and DG Truhlar. 2009. "Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions." The Journal of Physical Chemistry B 113(18):6378-6396. DOI: 10.1021/jp810292n.
  • Marschall R, P Tölle, WL Cavalcanti, M Wilhelm, C Köhler, T Frauenheim, and M Wark. 2009. "Detailed Simulation and Characterization of Highly Proton Conducting Sulfonic Acid Functionalized Mesoporous Materials under Dry and Humidified Conditions." The Journal of Physical Chemistry C 113:19218-19227.
  • Maslen E, K Grice, JD Gale, C Hallmann, and B Horsfield. 2009. "Crocetane: A Potential Marker of Photic Zone Euxinia in Thermally Mature Sediments and Crude Oils of Devonian Age." Organic Geochemistry 40(1):1-11. DOI: 10.1016/j.orggeochem.2008.10.005.
  • McNelles P and FY Naumkin. 2009. "A Small Molecule in Metal Cluster Cages: H2@Mgn (n = 8 to 10)." Physical Chemistry Chemical Physics 11(16):2858-2861. DOI: 10.1039/b819479c.
  • Migliore A, S Corni, D Varsano, ML Klein, and R Di Felice. 2009. "First Principles Effective Electronic Couplings for Hole Transfer in Natural and Size-Expanded DNA." The Journal of Physical Chemistry B 113(28):9402-9415. DOI: 10.1021/jp904295q.
  • Minenkov Y, G Occhipinti, and VR Jensen. 2009. "Metal-Phosphine Bond Strengths of the Transition Metals: A Challenge for DFT." The Journal of Physical Chemistry A 113(43):11833-11844. DOI: 10.1021/jp902940c.
  • Mock MT, RG Potter, DM Camaioni, J Li, WG Dougherty, WS Kassel, B Twamley, and DL DuBois. 2009. "Thermodynamic Studies and Hydride Transfer Reactions from a Rhodium Complex to BX3 Compounds." Journal of the American Chemical Society 131(40):14454-14465. DOI: 10.1021/ja905287q.
  • Mustafa M, DJ Henderson, and DD Busath. 2009. "Computational Studies of Gramicidin Permeation: An Entryway Sulfonate Enhances Cation Occupancy at Entry Sites." Biochimica et Biophysica Acta (BBA) - Biomembranes 1788(6):1404-1412. DOI: 10.1016/j.bbamem.2009.03.021.
  • Neese F. 2009. "Prediction of Molecular Properties and Molecular Spectroscopy with Density Functional Theory: From Fundamental Theory to Exchange-Coupling." Coordination Chemistry Reviews 253(5-6):526-563. DOI: 10.1016/j.ccr.2008.05.014.
  • Neese F, F Wennmohs, A Hansen, and U Becker. 2009. "Efficient, Approximate and Parallel Hartree-Fock and Hybrid DFT Calculations. A 'Chain-of-Spheres' Algorithm for the Hartree-Fock Exchange." Chemical Physics 356(1-3):98-109. DOI: 10.1016/j.chemphys.2008.10.036.
  • Nichols P, N Govind, EJ Bylaska, and WA de Jong. 2009. "Gaussian Basis Set and Planewave Relativistic Spin-Orbit Methods in NWchem." Journal of Chemical Theory and Computation 5(3):491-499. DOI: 10.1021/ct8002892.
  • Niu S and T Ichiye. 2009. "Cleavage of [4Fe–4S]-Type Clusters: Breaking the Symmetry." The Journal of Physical Chemistry A 113(19):5710-5717. DOI: 10.1021/jp900402y.
  • Niu S and T Ichiye. 2009. "Insight into Environmental Effects on Bonding and Redox Properties of [4Fe–4S] Clusters in Proteins." Journal of the American Chemical Society 131(16):5724-5725. DOI: 10.1021/ja900406j.
  • Niu S and T Ichiye. 2009. "Probing Ligand Effects on the Redox Energies of [4Fe–4S] Clusters Using Broken-Symmetry Density Functional Theory." The Journal of Physical Chemistry A 113(19):5671-5676. DOI: 10.1021/jp809446q.
  • Niu S, JA Nichols, and T Ichiye. 2009. "Optimization of Spin-Unrestricted Density Functional Theory for Redox Properties of Rubredoxin Redox Site Analogues." Journal of Chemical Theory and Computation 5(5):1361-1368. DOI: 10.1021/ct800357c.
  • O'Connor MJ, RB Yelle, TM Linz, and MM Haley. 2009. "Synthesis and Properties of Conjugated Thiophenes Fused onto a Dehydro[15]Annulene Scaffold." Comptes Rendus Chimie 12(3-4):385-394. DOI: 10.1016/j.crci.2008.11.007.
  • Oehlke, A, AA Auer, K Schreiter, K Hofmann, F Riedel, and S Spange. 2009. "Electrophilic Substituent Constant σ+ of Electron Donor Substituents in Nonpolar Media." The Journal of Organic Chemistry 74:3316-22.
  • Osuna S, J Morera, M Cases, K Morokuma, and M Sola. 2009. "Diels-Alder Reaction between Cyclopentadiene and C60: An Analysis of the Performance of the ONIOM Method for the Study of Chemical Reactivity in Fullerenes and Nanotubes." The Journal of Physical Chemistry A 113(35):9721-9726. DOI: 10.1021/jp904294y.
  • Pawlikowski AV, TS Gray, G Schoendorff, B Baird, A Ellern, TL Windus, and AD Sadow. 2009. "Structure, Bonding, and Ligand-Based Reactions of Zwitterionic Boratoiridium(I) Complexes with Oxazolinyl Scorpionate Ligands." Inorganica Chimica Acta 362(12):4517-4525. DOI: 10.1016/j.ica.2009.06.017.
  • Pedzisa L and BP Hay. 2009. "Aliphatic C-H…Anion Hydrogen Bonds: Weak Contacts or Strong Interactions?" The Journal of Organic Chemistry 74(6):2554-2560. DOI: 10.1021/jo900018u.
  • Pittaway F, LO Paz-Borbón, RL Johnston, H Arslan, R Ferrando, C Mottet, G Barcaro, and A Fortunelli. 2009. "Theoretical Studies of Palladium-Gold Nanoclusters: Pd-Au Clusters with up to 50 Atoms." The Journal of Physical Chemistry C 113(21):9141-9152. DOI: 10.1021/jp9006075.
  • Plumley JA and JD Evanseck. 2009. "Periodic Trends and Index of Boron Lewis Acidity." The Journal of Physical Chemistry A 113(20):5985-5992. DOI: 10.1021/jp811202c.
  • Polestshuk PM, PI Dem'yanov, and VS Petrosyan. 2009. "The Structure of Monomeric Unsolvated and Weakly Solvated (Me2Cu)Li and (Me2Cu)Cu." Russian Journal of Physical Chemistry A, Focus on Chemistry 83(11):1913-1923. ISSN: 0036-0244.
  • Poterya V, V Profant, M Fárník, L Šištck, P Slavícek, and U Buck. 2009. "Photoinduced Processes in Hydrogen Bonded System: Photodissociation of Imidazole Clusters." The Journal of Physical Chemistry A 113(52):14583-14590. DOI: 10.1021/jp904145q.
  • Robinson D, NA Besley, EAM Lunt, P O'Shea, and JD Hirst. 2009. "Electronic Structure of 5-Hydroxyindole: From Gas Phase to Explicit Solvation." The Journal of Physical Chemistry B 113(8):2535-2541. DOI: 10.1021/jp808943d.
  • Rochefort A and JD Wuest. 2009. "Interaction of Substituted Aromatic Compounds with Graphene." Langmuir 25(1):210-215. DOI: 10.1021/la802284j.
  • Rochefort A, D-Q Yang, and E Sacher. 2009. "Stabilization of Platinum Nanoparticles on Graphene by Non-Invasive Functionalization." Carbon 47(9):2233-2238. DOI: 10.1016/j.carbon.2009.04.013.
  • Rustad JR. 2009. "Ab Initio Calculation of the Carbon Isotope Signatures of Amino Acids." Organic Geochemistry 40(6):720-723. DOI: 10.1016/j.orggeochem.2009.03.003.
  • Schenk S and M Reiher. 2009. "Ligands for Dinitrogen Fixation at Schrock-Type Catalysts." Inorganic Chemistry 48(4):1638-1648. DOI: 10.1021/ic802037w.
  • Schoendorff G, TL Windus, and WA de Jong. 2009. "Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives." The Journal of Physical Chemistry A 113(45):12525-12531. DOI: 10.1021/jp9038623.
  • Sebetci A. 2009. "Does Spin-Orbit Coupling Effect Favor Planar Structures for Small Platinum Clusters?" Physical Chemistry Chemical Physics 11(6):921-925. DOI: 10.1039/b810837d.
  • Steinmann SN, G Csonka, and C Corminboeuf. 2009. "Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory." Journal of Chemical Theory and Computation 5(11):2950-2958. DOI: 10.1021/ct9002509.
  • Stewart IC, D Benitez, DJ O'Leary, E Tkatchouk, MW Day, WA Goddard III, and RH Grubbs. 2009. "Conformations of N-Heterocyclic Carbene Ligands in Ruthenium Complexes Relevant to Olefin Metathesis." Journal of the American Chemical Society 131(5):1931-1938. DOI: 10.1021/ja8078913.
  • Stone JE, J Saam, DJ Hardy, KL Vandivort, WW Hwu, and K Schulten. 2009. "High Performance Computation and Interactive Display of Molecular Orbitals on GPUs and Multi-Core CPUs." In Proceedings of 2nd Workshop on General Purpose Processing on Graphics Processing Units, vol. 383, pp.9-18. Association for Computing Machinery, New York. DOI: 10.1145/1513895.1513897.
  • Straatsma T and T Soares. 2009. "Characterization of the Outer Membrane Protein OprF of Pseudomonas Aeruginosa in a Lipopolysaccharide Membrane by Computer Simulation." Proteins: Structure, Function, and Bioinformatics 74(2):475-488. DOI: 10.1002/prot.22165.
  • Sun S, A Siglin, JC Williams, and T Polenova. 2009. "Solid-State and Solution NMR Studies of the CAP-Gly Domain of Mammalian Dynactin and Its Interaction with Microtubules." Journal of the American Chemical Society 131(29):10113-10126. DOI: 10.1021/ja902003u.
  • Sun X, S Yoo, SS Xantheas, and LX Dang. 2009. "The Reorientation Mechanism of Hydroxide Ions in Water: A Molecular Dynamics Study." Chemical Physics Letters 481(1-3):9-16. DOI: 10.1016/j.cplett.2009.09.004.
  • Torras J, O Bertran, and C Alemán. 2009. "Structural and Electronic Properties of Poly(thiaheterohelicene)s." The Journal of Physical Chemistry B 113(46):15196-15203. DOI: 10.1021/jp9070086.
  • Valiev M, R D'Auria, DJ Tobias, and BC Garrett. 2009. "Interactions of Cl- and OH Radical in Aqueous Solution." The Journal of Physical Chemistry A 113(31):8823-8825. DOI: 10.1021/jp903625k.
  • Van Mourik T. 2009. "Comment on 'To Stack or Not to Stack: Performance of a New Density Functional for the Uracil and Thymine Dimers' [Chem. Phys. Lett. 459 (2008) 164]." Chemical Physics Letters 473(1-3):206-208. DOI: 10.1016/j.cplett.2009.03.050.
  • Vázquez-Mayagoitia Al, O Huertas, G Brancolini, A Migliore, BG Sumpter, M Orozco, FJ Luque, R Di Felice, and M Fuentes-Cabrera. 2009. "Ab Initio Study of the Structural, Tautomeric, Pairing, and Electronic Properties of Seleno-Derivatives of Thymine." The Journal of Physical Chemistry B 113:14465-14472.
  • Villa O, S Krishnamoorthy, J Nieplocha, and DML Brown. 2009. "Scalable Transparent Checkpoint-Restart of Global Address Space Applications on Virtual Machines over Infiniband." In Proceedings of the 6th ACM Conference on Computing Frontiers, pp. 197-206. Association for Computing Machinery, New York. DOI: 10.1145/1531743.1531776.
  • Vukmirovic N and L-W Wang. 2009. "Charge Carrier Motion in Disordered Conjugated Polymers: A Multiscale Ab Initio Study." Nano Letters 9(12):3996-4000. DOI: 10.1021/nl9021539.
  • Wang L and Y-L He. 2009. "The Enthalpies of Formation for Polychlorinated Dibenzofurans with Use of G3XMP2 Model Chemistry and Density Functional Theory." The Journal of Physical Chemistry A 113(1):238-245. DOI: 10.1021/jp802091z.
  • Wang X-B, JC Werhahn, L-S Wang, K Kowalski, A Laubereau, and SS Xantheas. 2009. "Observation of a Remarkable Temperature Effect in the Hydrogen Bonding Structure and Dynamics of the CN-(H2O) Cluster." The Journal of Physical Chemistry A 113(35):9579-9584. DOI: 10.1021/jp9034002.
  • Wang Y-L, H-J Zhai, L Xu, J Li, and L-S Wang. 2009. "Vibrationally Resolved Photoelectron Spectroscopy of Di-Gold Carbonyl Clusters Au2(CO)n- (n = 1-3): Experiment and Theory." The Journal of Physical Chemistry A 114(3):1247-1254. DOI: 10.1021/jp903558v.
  • Watkins MB, SA Shevlin, AA Sokol, B Slater, CRA Catlow, and SM Woodley. 2009. "Bubbles and Microporous Frameworks of Silicon Carbide." Physical Chemistry Chemical Physics 11(17):3186-3200. DOI: 10.1039/b902603g.
  • Wheeler SE and KN Houk. 2009. "Substituent Effects in Cation/π Interactions and Electrostatic Potentials above the Centers of Substituted Benzenes Are Due Primarily to Through-Space Effects of the Substituents." Journal of the American Chemical Society 131(9):3126-3127. DOI: 10.1021/ja809097r.
  • Wheeler SE, KN Houk, PvR Schleyer, and WD Allen. 2009. "A Hierarchy of Homodesmotic Reactions for Thermochemistry." Journal of the American Chemical Society 131(7):2547-2560. DOI: 10.1021/ja805843n.
  • Wheeler SE, A Moran, SN Pieniazek, and KN Houk. 2009. "Accurate Reaction Enthalpies and Sources of Error in DFT Thermochemistry for Aldol, Mannich, and a-Aminoxylation Reactions." The Journal of Physical Chemistry A 113(38):10376-10384. DOI: 10.1021/jp9058565.
  • Wick CD and LX Dang. 2009. "Investigating Hydroxide Anion Interfacial Activity by Classical and Multistate Empirical Valence Bond Molecular Dynamics Simulations." The Journal of Physical Chemistry A 113(22):6356-6364. DOI: 10.1021/jp900290y.
  • Windus TL, EJ Bylaska, K Tsemekhman, J Andzelm, and N Govind. 2009. "Computational Nanoscience with NWChem." Journal of Computational and Theoretical Nanoscience 6(6):1297-1304. DOI: 10.1166/jctn.2009.1178.
  • Wodrich MD and C Corminboeuf. 2009. "Reaction Enthalpies Using the Neural-Network-Based X1 Approach: The Important Choice of Input Descriptors." The Journal of Physical Chemistry A 113(13):3285-3290. DOI: 10.1021/jp9002005.
  • Yang L, RM Shroll, J Zhang, U Lourderaj, and WL Hase. 2009. "Theoretical Investigation of Mechanisms for the Gas-Phase Unimolecular Decomposition of DMMP." The Journal of Physical Chemistry A 113(49):13762-13771. DOI: 10.1021/jp904232n.
  • Yang L, MA Vail, A Dadson, ML Lee, MC Asplund, and MR Linford. 2009. "Functionalization of Deuterium- and Hydrogen-Terminated Diamond Particles with Mono- and Multilayers Using Di-tert-Amyl Peroxide and Their Use in Solid Phase Extraction." Chemistry of Materials 21(19):4359-4365. DOI: 10.1021/cm803442x.
  • Yelle RB, JL Crossland, NK Szymczak, and DR Tyler. 2009. "Theoretical Studies of N2 Reduction to Ammonia in Fe(dmpe)2N2." Inorganic Chemistry 48(3):861-871. DOI: 10.1021/ic800930t.
  • Yoo S, MV Kirov, and SS Xantheas. 2009. "Low-Energy Networks of the T-Cage (H2O)24 Cluster and Their Use in Constructing Periodic Unit Cells of the Structure I (sI) Hydrate Lattice." Journal of the American Chemical Society 131(22):7564-7566. DOI: 10.1021/ja9011222.
  • Zaragoza IP, R Santamaria, and R Salcedo. 2009. "The Interaction of Vanadyl Porphyrin with the HY Zeolite Surface." Journal of Molecular Catalysis A: Chemical 307(1-2):64-70. DOI: 10.1016/j.molcata.2009.03.011.
  • Zhang H, M Grabenauer, MT Bowers, and DV Dearden. 2009. "Supramolecular Modification of Ion Chemistry: Modulation of Peptide Charge State and Dissociation Behavior through Complexation with Cucurbit[n]uril (n = 5, 6) or a-Cyclodextrin." The Journal of Physical Chemistry A 113(8):1508-1517. DOI: 10.1021/jp808625v.
  • Zhang J, U Lourderaj, SV Addepalli, WA de Jong, and WL Hase. 2009. "Quantum Chemical Calculations of the Cl- + CH3I → CH3Cl + I- Potential Energy Surface." The Journal of Physical Chemistry A 113(10):1976-1984. DOI: 10.1021/jp808146c.
  • Zhang Z, R Rousseau, J Gong, BD Kay, and Z Dohnálek. 2009. "Imaging Hindered Rotations of Alkoxy Species on TiO2(110)." Journal of the American Chemical Society 131(49):17926-17932. DOI: 10.1021/ja907431s.
  • Zhao Y, HT Ng, and E Hanson. 2009. "Benchmark Data for Noncovalent Interactions in HCOOH…Benzene Complexes and Their Use for Validation of Density Functionals." Journal of Chemical Theory and Computation 5(10):2726-2733. DOI: 10.1021/ct900333c.
  • Zhao Y, O Tishchenko, JR Gour, W Li, JJ Lutz, P Piecuch, and DG Truhlar. 2009. "Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone." The Journal of Physical Chemistry A 113(19):5786-5799. DOI: 10.1021/jp811054n.
  • Zhao Y and DG Truhlar. 2009. "Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods." Journal of Chemical Theory and Computation 5(2):324-333. DOI: 10.1021/ct800386d.
  • Zimmerman PM, A Paul, Z Zhang, and CB Musgrave. 2009. "Oligomerization and Autocatalysis of NH2BH2 with Ammonia-Borane." Inorganic Chemistry 48(3):1069-1081. DOI: 10.1021/ic801731s.

2008

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  • Chipman, DM. 2008. "Absorption Spectrum of Oh Radical in Water." The Journal of Physical Chemistry A 112:13372-81.
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  • Clark, AE. 2008. "Density Functional and Basis Set Dependence of Hydrated Ln(Iii) Properties." Journal of Chemical Theory and Computation 4:708-18.
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  • Crespo, R, et al. 2008. "Gridqtc: A Desktop Client for the Computational Chemistry Grid Infrastructure." in Advanced Engineering Computing and Applications in Sciences, 2008. ADVCOMP '08. The Second International Conference on, pp. 63-68.
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  • Czernek, J, and O Zivn?. 2008. "An Ab Initio Description of the Low-Lying Electronic States of Nf2 and Its Ions." Chemical Physics Letters 457:54-57.
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  • Deb, B, et al. 2008. "An Analytical Potential Energy Function to Model Protonated Peptide Soft-Landing Experiments. The Ch3nh3+/Ch4 Interactions." Physical Chemistry Chemical Physics 10:4565-72.
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  • Dinescu, A, and AE Clark. 2008. "Thermodynamic and Structural Features of Aqueous Ce(Iii)." The Journal of Physical Chemistry A 112:11198-206.
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  • Fan, P-D, M Valiev, and K Kowalski. 2008. "Large-Scale Parallel Calculations with Combined Coupled Cluster and Molecular Mechanics Formalism: Excitation Energies of Zinc-Porphyrin in Aqueous Solution." Chemical Physics Letters 458:205-09.
  • Fedorov, A, M-E Moret, and P Chen. 2008. "Gas-Phase Synthesis and Reactivity of a Gold Carbene Complex." Journal of the American Chemical Society 130:8880-81.
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  • Gkionis, K, JA Platts, and JG Hill. 2008. "Insights into DNA Binding of Ruthenium Arene Complexes: Role of Hydrogen Bonding and Stacking." Inorganic Chemistry 47:3893-902.
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  • Guell, M, et al. 2008. "Importance of the Basis Set for the Spin-State Energetics of Iron Complexes." The Journal of Physical Chemistry A 112:6384-91.
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  • Heaton, AL, RM Moision, and PB Armentrout. 2008. "Experimental and Theoretical Studies of Sodium Cation Interactions with the Acidic Amino Acids and Their Amide Derivatives." The Journal of Physical Chemistry A 112:3319-27.
  • Heaton, AL, SJ Ye, and PB Armentrout. 2008. "Experimental and Theoretical Studies of Sodium Cation Complexes of the Deamidation and Dehydration Products of Asparagine, Glutamine, Aspartic Acid, and Glutamic Acid." The Journal of Physical Chemistry A 112:3328-38.
  • Helgaker, T, M Jaszunski, and M Pecul. 2008. "The Quantum-Chemical Calculation of Nmr Indirect Spin-Spin Coupling Constants." Progress in Nuclear Magnetic Resonance Spectroscopy 53:249-68.
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  • Liu, S, and N Govind. 2008. "Toward Understanding the Nature of Internal Rotation Barriers with a New Energy Partition Scheme: Ethane and N-Butane." The Journal of Physical Chemistry A 112:6690-99.
  • Lu, J-Q, and XG Zhang. 2008. "Nucleotide Capacitance Calculation for DNA Sequencing." Biophysical Journal 95:L60-L62.
  • Marenich, AV, CJ Cramer, and DG Truhlar. 2008. "Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation." Journal of Chemical Theory and Computation 4:877-87.
  • Marques, OA, et al. 2008. "Algorithm 880: A Testing Infrastructure for Symmetric Tridiagonal Eigensolvers." ACM Transactions on Mathematical Software 35:1-13.
  • Martin-Martinez, FJ, S Melchor, and JA Dobado. 2008. "Clar-Kekul Structuring in Armchair Carbon Nanotubes." Organic Letters 10:1991-94.
  • Matulis, VE, et al. 2008. "Dft Study of Electronic Structure and Geometry of Anionic Copper Clusters (N = 11, 12, 13)." Journal of Molecular Structure: Theochem 857:66-71.
  • Moraru, A. 2008. "2439-Pos Charmm Force Field Parameterization of Lipid A." Biophysical Journal 94:813-19.
  • Murdachaew, G, S de Gironcoli, and G Scoles. 2008. "Toward an Accurate and Efficient Theory of Physisorption. I. Development of an Augmented Density-Functional Theory Model." The Journal of Physical Chemistry A 112:9993-10005.
  • Nagy, G, P Lu, and AV Walker. 2008. "An Investigation of Secondary Ion Yield Enhancement Using Bin2+ (N = 1, 3, 5) Primary Ions." Journal of the American Society for Mass Spectrometry 19:33-45.
  • Naumkin, FY. 2008. "Flat-Structural Motives in Small Alumino-Carbon Clusters Cnalm (N = -3, M = -8)." The Journal of Physical Chemistry A 112:4660-68.
  • Paz-Borbon, LO, A Gupta, and RL Johnston. 2008. "Dependence of the Structures and Chemical Ordering of Pd-Pt Nanoalloys on Potential Parameters." Journal of Materials Chemistry 18:4154-64.
  • Piqueras, MC, Rl Crespo, and J Michl. 2008. "Interpretation of the Electronic Spectra of Four Disilanes." The Journal of Physical Chemistry A 112:13095-101.
  • Pluhackova, Kn, S Grimme, and P Hobza. 2008. "On the Importance of Electron Correlation Effects for the Intramolecular Stacking Geometry of a Bis-Thiophene Derivative." The Journal of Physical Chemistry A 112:12469-74.
  • Plumley, JA, and JD Evanseck. 2008. "Hybrid Meta-Generalized Gradient Functional Modeling of Boron-Nitrogen Coordinate Covalent Bonds." Journal of Chemical Theory and Computation 4:1249-53.
  • Rochefort, A, and JD Wuest. 2008. "Interaction of Substituted Aromatic Compounds with Graphene." Langmuir 25:210-15.
  • Rodgers, MT, et al. 2008. "Infrared Multiphoton Dissociation Spectroscopy of Cationized Threonine: Effects of Alkali-Metal Cation Size on Gas-Phase Conformation." The Journal of Physical Chemistry A 112:2258-67.
  • Ruiz, E. 2008. "Exchange Coupling Constants Using Density Functional Theory: The M0x Suite." Chemical Physics Letters 460:336-38.
  • Ruiz, E, et al. 2008. "Magnetic Structure of the Large-Spin Mn10 and Mn19 Complexes: A Theoretical Complement to an Experimental Milestone." Journal of the American Chemical Society 130:7420-26.
  • Rustad, JR, et al. 2008. "Quantum-Chemical Calculations of Carbon-Isotope Fractionation in Co2(G), Aqueous Carbonate Species, and Carbonate Minerals." The Journal of Physical Chemistry A 112:542-55.
  • Rustad, JR, and P Zarzycki. 2008. "Calculation of Site-Specific Carbon-Isotope Fractionation in Pedogenic Oxide Minerals." Proceedings of the National Academy of Sciences 105:10297-301.
  • Saraiva-Souza, A, et al. 2008. "Electrical Rectification in Betaine Derivatives." The Journal of Physical Chemistry C 112:12008-11.
  • Schneider, R, A Sharma, and A Rai. 2008, "Introduction to Molecular Dynamics." in Computational Many-Particle Physics, pp. 3-40.
  • Schollmeyer, D, et al. 2008. "Oh- and Halogen- Interactions as Driving Forces in the Crystal Organisations of Tri-Bromo and Tri-Iodo Trityl Alcohols." CrystEngComm 10:715-23.
  • Sebetci, A. 2008. "Cobalt Clusters (Con, N [Less-Than-or-Equals, Slant] 6) and Their Anions." Chemical Physics 354:196-201.
  • Sherwood, P, BR Brooks, and MSP Sansom. 2008. "Multiscale Methods for Macromolecular Simulations." Current Opinion in Structural Biology 18:630-40.
  • Shevlin, SA, et al. 2008. "Structure, Optical Properties and Defects in Nitride (Iii-V) Nanoscale Cage Clusters." Physical Chemistry Chemical Physics 10:1944-59.
  • Sorkin, A, MA Iron, and DG Truhlar. 2008. "Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking." Journal of Chemical Theory and Computation 4:307-15.
  • Stimac, PJ, and JR Barker. 2008. "Non-Rrkm Dynamics in the Ch3o2 + No Reaction System." The Journal of Physical Chemistry A 112:2553-62.
  • Stopera, CJ, et al. 2008. "Mixed Quantum-Classical Reaction Path Dynamics of C2h5f ? C2h4 + Hf." The Journal of Physical Chemistry A 112:11931-41.
  • Swart, M. 2008. "Accurate Spin-State Energies for Iron Complexes." Journal of Chemical Theory and Computation 4:2057-66.
  • Vacek, J, J Chocholousova, and J Michl. 2008. "Calculations of Lithium+ Carborane Complexes." in DoD HPCMP Users Group Conference, 2008. DOD HPCMP UGC, pp. 175-79.
  • Valiev, M, et al. 2008. "Combined Quantum Mechanical and Molecular Mechanics Studies of the Electron-Transfer Reactions Involving Carbon Tetrachloride in Solution." The Journal of Physical Chemistry A 112:2713-20.
  • van Mourik, T. 2008. "Assessment of Density Functionals for Intramolecular Dispersion-Rich Interactions." Journal of Chemical Theory and Computation 4:1610-19.
  • Vazquez-Mayagoita, A, et al. 2008. "Ab Initio Study of Naphtho-Homologated DNA Bases." The Journal of Physical Chemistry B 112:2179-86.
  • Wang, L, and Y-L He. 2008. "The Enthalpies of Formation for Polychlorinated Dibenzofurans with Use of G3xmp2 Model Chemistry and Density Functional Theory." The Journal of Physical Chemistry A 113:238-45.
  • Wang, L, et al. 2008. "A Gaussian-3x Prediction on the Enthalpies of Formation of Chlorinated Phenols and Dibenzo-P-Dioxins." The Journal of Physical Chemistry A 112:1832-40.
  • Wang, Z, et al. 2008. "Analysis of the Relationship between Reaction Energies of Electrophilic Swnt Additions and Sidewall Curvature: Chiral Nanotubes." The Journal of Physical Chemistry C 112:12697-705.
  • Wick, CD, and LX Dang. 2008. "Molecular Dynamics Study of Ion Transfer and Distribution at the Interface of Water and 1,2-Dichlorethane." The Journal of Physical Chemistry C 112:647-49.
  • Xu, J-Y, et al. 2008. "The Self-Assembly and Magnetic Properties of a Ni(Ii)8(4-Hydroxo)6 Cube with ?2-Pyrazolate as an Exogeneous Ancillary Ligand." Chemical Communications:6414-16.
  • Yang, Z, et al. 2008. "The Effect of the Secondary Structure on Dissociation of Peptide Radical Cations: Fragmentation of Angiotensin Iii and Its Analogues." The Journal of Physical Chemistry B 112:12468-78.
  • Yang, Z, ER Vorpagel, and J Laskin. 2008. "Experimental and Theoretical Studies of the Structures and Interactions of Vancomycin Antibiotics with Cell Wall Analogues." Journal of the American Chemical Society 130:13013-22.
  • Ye, SJ, and PB Armentrout. 2008. "Absolute Thermodynamic Measurements of Alkali Metal Cation Interactions with a Simple Dipeptide and Tripeptide." The Journal of Physical Chemistry A 112:3587-96.
  • Ye, SJ, AA Clark, and PB Armentrout. 2008. "Experimental and Theoretical Investigation of Alkali Metal Cation Interactions with Hydroxyl Side-Chain Amino Acids." The Journal of Physical Chemistry B 112:10291-302.
  • Yuan, L, et al. 2008. "Links between through-Bond Interactions and Assembly Structure in Simple Piperidones." New Journal of Chemistry 32:1924-34.
  • Zhang, J, et al. 2008. "Quantum Chemical Calculations of the Cl- + Ch3i ? Ch3cl + I- Potential Energy Surface." The Journal of Physical Chemistry A 113:1976-84.
  • Zhang, W, et al. 2008. "Ab Initio Calculations on the Intramolecular Electron Transfer Rates of a Bis(Hydrazine) Radical Cation." The Journal of Physical Chemistry B 112:11079-86.

2007

  • Acosta-Silva, C, and V Branchadell. 2007. "Comparison of Density Functionals for Reactions of Sulfur Ylides with Aldehydes and Olefins." The Journal of Physical Chemistry A 111:12019-25.
  • ---. 2007. "Is the 3mlct the Only Photoreactive State of Polypyridyl Complexes?" Inorganic Chemistry 46:3154-65.
  • Autschbach, J. 2007. "Density Functional Theory Applied to Calculating Optical and Spectroscopic Properties of Metal Complexes: Nmr and Optical Activity." Coordination Chemistry Reviews 251:1796-821.
  • Barcaro, G, and A Fortunelli. 2007. "A Magic Pd1agn Binary Cluster on the Fs-Defected Mgo(100) Surface." The Journal of Physical Chemistry C 111:11384-89.
  • Battad, JM, et al. 2007. "A Structural Basis for the Ph-Dependent Increase in Fluorescence Efficiency of Chromoproteins." Journal of Molecular Biology 368:998-1010.
  • Bednasz, J, et al. 2007, "Grid Computing in New York State, USA." in Frontiers of High Performance Computing and Networking Ispa 2007 Workshops, pp. 273-84.
  • Benson, S, et al. 2007. "Using the Ga and Tao Toolkits for Solving Large-Scale Optimization Problems on Parallel Computers." ACM Transactions on Mathematical Software 33:11.
  • Bentz, JL, et al. 2007. "Coupled Cluster Algorithms for Networks of Shared Memory Parallel Processors." Computer Physics Communications 176:589-600.
  • Berryman, OB, et al. 2007. "Structural Criteria for the Design of Anion Receptors: The Interaction of Halides with Electron-Deficient Arenes." Journal of the American Chemical Society 129:48-58.
  • Besley, NA, and A Noble. 2007. "Time-Dependent Density Functional Theory Study of the X-Ray Absorption Spectroscopy of Acetylene, Ethylene, and Benzene on Si(100)." The Journal of Physical Chemistry C 111:3333-40.
  • Beste, A, et al. 2007. "Kinetic Analysis of the Pyrolysis of Phenethyl Phenyl Ether: Computational Prediction of ?/?-Selectivities." The Journal of Physical Chemistry A 111:12118-26.
  • Blake, TA, et al. 2007. "High-Resolution Infrared Spectroscopy in the 1200-1300 Cm-1 Region and Accurate Theoretical Estimates for the Structure and Ring-Puckering Barrier of Perfluorocyclobutane." The Journal of Physical Chemistry A 111:11328-41.
  • Cannon, WR, et al. 2007. "Evaluation of the Influence of Amino Acid Composition on the Propensity for Collision-Induced Dissociation of Model Peptides Using Molecular Dynamics Simulations." Journal of the American Society for Mass Spectrometry 18:1625-37.
  • Cano, J, et al. 2007. "Theoretical Study of the Magnetic Properties of an Mn12 Single-Molecule Magnet with a Loop Structure: The Role of the Next-Nearest Neighbor Interactions." Journal of Chemical Theory and Computation 3:782-88.
  • Chmutova, G, E Ismagilova, and G Shamov. 2007. "Quantum-Chemical Study of the Structure and Reactivity of Pyrazol-5-Ones and Their Thio and Seleno Analogs: X. 1-Methylpyrazol-5-One and Its Thio and Seleno Analogs in H-Complex Formation Reactions in the Gas Phase and in Solutions." Russian Journal of General Chemistry 77:1628-34.
  • Crespo, R, M Piqueras, and J Michl. 2007. "Electronic Excitation in a Syn -Tetrasilane: 1,1,2,2,3,3, 4,4-Octamethyltetrasilacyclopentane." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 118:81-87.
  • Dixon, DA, et al. 2007. "Heats of Formation of Krypton Fluorides and Stability Predictions for Krf4 and Krf6 from High Level Electronic Structure Calculations." Inorganic Chemistry 46:10016-21.
  • Dover, MR, and CJ Evans. 2007. "Computational Study on the Structures of the [H, Si, N, C, O] Isomers: Possible Species of Interstellar Interest." The Journal of Physical Chemistry A 111:13148-56.
  • Drummond, ML, V Meunier, and BG Sumpter. 2007. "Structure and Stability of Small Boron and Boron Oxide Clusters." The Journal of Physical Chemistry A 111:6539-51.
  • Drummond, ML, and BG Sumpter. 2007. "Use of Drug Discovery Tools in Rational Organometallic Catalyst Design." Inorganic Chemistry 46:8613-24.
  • Drummond, ML, et al. 2007. "Electronic Structure Investigation of Surface-Adsorbate and Adsorbate-Adsorbate Interactions in Multilayers of Ch4 on Mgo(100)." The Journal of Physical Chemistry C 111:966-76.
  • Dunning, TH, Jr. 2007. "Highlights of a Scientific Odyssey." The Journal of Physical Chemistry A 111:11169-76.
  • Fan, P-D, M Kamiya, and S Hirata. 2007. "Active-Space Equation-of-Motion Coupled-Cluster Methods through Quadruples for Excited, Ionized, and Electron-Attached States." Journal of Chemical Theory and Computation 3:1036-46.
  • Fredriksson, A, et al. 2007. "Comparison between in Situ Total Internal Reflection Vibrational Spectroscopy of an Adsorbed Collector and Spectra Calculated by Ab Initio Density Functional Theory Methods." The Journal of Physical Chemistry C 111:9299-304.
  • ---. 2007. "Theoretical Study on the Structure, Stability, and Electronic Properties of the Guanine-Zn-Cytosine Base Pair in M-DNA." The Journal of Physical Chemistry B 111:870-79.
  • Fuentes-Cabrera, M, et al. 2007. "Electronic Structure of Xdna." The Journal of Physical Chemistry B 111:9057-61.
  • Glezakou, V-A, M Dupuis, and CJ Mundy. 2007. "Acid/Base Equilibria in Clusters and Their Role in Proton Exchange Membranes: Computational Insight." Physical Chemistry Chemical Physics 9:5752-60.
  • Groenewold, GS, et al. 2007. "Mid-Infrared Vibrational Spectra of Discrete Acetone-Ligated Cerium Hydroxide Cations." Physical Chemistry Chemical Physics 9:596-606.
  • Gu, X, et al. 2007. "Au34-: A Fluxional Core-Shell Cluster." The Journal of Physical Chemistry C 111:8228-32.
  • Gugliuzza, A, et al. 2007. "Intermolecular Interactions as Controlling Factor for Water Sorption into Polymer Membranes." The Journal of Physical Chemistry B 111:8868-78.
  • Gustafson, J. 2007. "Acceleration Technology for High Performance Computing in China." in Proceedings of the 2007 Asian Technology Information Program's (ATIP's) 3rd Workshop on High Performance Computing in China: Solution Approaches to Impediments for High Performance Computing. ACM, Reno, Nevada.
  • Gutowski, KE, et al. 2007. "Interactions of 1-Methylimidazole with Uo2(Ch3co2)2 and Uo2(No3)2: Structural, Spectroscopic, and Theoretical Evidence for Imidazole Binding to the Uranyl Ion." Journal of the American Chemical Society 129:526-36.
  • ---. 2007. "Accurate Thermochemical Properties for Energetic Materials Applications. Ii. Heats of Formation of Imidazolium-, 1,2,4-Triazolium-, and Tetrazolium-Based Energetic Salts from Isodesmic and Lattice Energy Calculations." The Journal of Physical Chemistry B 111:4788-800.
  • Hammond, JR, et al. 2007. "Calculations of Molecular Properties in Hybrid Coupled-Cluster and Molecular Mechanics Approach." The Journal of Physical Chemistry A 111:5492-98.
  • Haranczyk, M, and M Gutowski. 2007. "Differences in Electrostatic Potential around DNA Fragments Containing Guanine and 8-Oxo-Guanine." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 117:291-96.
  • ---. 2007. "Quantum Mechanical Energy-Based Screening of Combinatorially Generated Library of Tautomers. Tautgen: A Tautomer Generator Program." Journal of Chemical Information and Modeling 47:686-94.
  • Haranczyk, M, JH Miller, and M Gutowski. 2007. "Differences in Electrostatic Potential around DNA Fragments Containing Adenine and 8-Oxo-Adenine: An Analysis Based on Regular Cylindrical Projection." Journal of Molecular Graphics and Modelling 26:282-89.
  • Hase, Y. 2007. "Theoretical Study of the Molecular Structure and Normal Coordinate Analysis of Hydrogen Cyanide Addition Compound with Boron Trifluoride, Hcn-Bf3." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 68:734-38.
  • Jackson, MR, et al. 2007. "A Preference for Edgewise Interactions between Aromatic Rings and Carboxylate Anions: The Biological Relevance of Anion-Quadrupole Interactions." The Journal of Physical Chemistry B 111:8242-49.
  • Janowski, T, AR Ford, and P Pulay. 2007. "Parallel Calculation of Coupled Cluster Singles and Doubles Wave Functions Using Array Files." Journal of Chemical Theory and Computation 3:1368-77.
  • Kariev, AM, VS Znamenskiy, and ME Green. 2007. "Quantum Mechanical Calculations of Charge Effects on Gating the Kcsa Channel." Biochimica et Biophysica Acta (BBA) - Biomembranes 1768:1218-29.
  • Kerisit, S, et al. 2007. "Molecular Computational Investigation of Electron-Transfer Kinetics across Cytochrome-Iron Oxide Interfaces." The Journal of Physical Chemistry C 111:11363-75.
  • Lepetit, C, et al. 2007. "Description of Carbo-Oxocarbons and Assessment of Exchange-Correlation Functionals for the Dft Description of Carbo-Mers." The Journal of Physical Chemistry A 111:136-49.
  • Li, J, et al. 2007. "Isomers and Conformers of H(Nh2bh2)Nh Oligomers: Understanding the Geometries and Electronic Structure of Boron-Nitrogen-Hydrogen Compounds as Potential Hydrogen Storage Materials." The Journal of Physical Chemistry C 111:3294-99.
  • Li, S, and DA Dixon. 2007. "Benchmark Calculations on the Electron Detachment Energies of Mo3- and M2o6- (M = Cr, Mo, W)." The Journal of Physical Chemistry A 111:11908-21.
  • ---. 2007. "Low-Lying Electronic States of M3o9- and M3o92- (M = Mo, W)." The Journal of Physical Chemistry A 111:11093-99.
  • Li, Z, et al. 2007. "Gas-Phase Acidities of Aspartic Acid, Glutamic Acid, and Their Amino Acid Amides." International Journal of Mass Spectrometry 265:213-23.
  • Li, ZH, et al. 2007. "Free Energies of Formation of Metal Clusters and Nanoparticles from Molecular Simulations: Aln with N = 2-60." The Journal of Physical Chemistry C 111:16227-42.
  • Lipton, AS, and PD Ellis. 2007. "Modeling the Metal Center of Cys4 Zinc Proteins." Journal of the American Chemical Society 129:9192-200.
  • Lopez, JG, et al. 2007. "A Direct Dynamics Trajectory Study of F- + Ch3ooh Reactive Collisions Reveals a Major Non-Irc Reaction Path." Journal of the American Chemical Society 129:9976-85.
  • Lourderaj, U, et al. 2007. "Direct Dynamics Simulations Using Hessian-Based Predictor-Corrector Integration Algorithms." Journal of Chemical Physics 126:11.
  • ---. 2007. "Group 4 Transition Metal Ch2mf2, Chfmf2, and HcMf3 Complexes Formed by C-F Activation and ?-Fluorine Transfer." Inorganic Chemistry 46:4799-808.
  • ---. 2007. "An Infrared Spectroscopic and Theoretical Study of Group 4 Transition Metal Ch2mcl2 and Hc?Mcl3 Complexes." Organometallics 26:332-39.
  • Malloci, G, et al. 2007. "Time-Dependent Density Functional Study of the Electronic Spectra of Oligoacenes in the Charge States -1, 0, +1, and +2." Chemical Physics 340:43-58.
  • Marenich, AV, et al. 2007. "Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges." Journal of Chemical Theory and Computation 3:2011-33.
  • Matus, MH, et al. 2007. "Reliable Predictions of the Thermochemistry of Boron-Nitrogen Hydrogen Storage Compounds: Bxnxhy, X = 2, 3." The Journal of Physical Chemistry A 111:4411-21.
  • Mazurkiewicz, K, et al. 2007. "Valence Anions in Complexes of Adenine and 9-Methyladenine with Formic Acid: Stabilization by Intermolecular Proton Transfer." Journal of the American Chemical Society 129:1216-24.
  • ---. 2007. "Intermolecular Proton Transfer Induced by Excess Electron Attachment to Adenine(Formic Acid)N (N = 2, 3) Hydrogen-Bonded Complexes." Chemical Physics 342:215-22.
  • Menon, AS, et al. 2007. "Bond Dissociation Energies and Radical Stabilization Energies: An Assessment of Contemporary Theoretical Procedures." The Journal of Physical Chemistry A 111:13638-44.
  • Merrick, JP, D Moran, and L Radom. 2007. "An Evaluation of Harmonic Vibrational Frequency Scale Factors." The Journal of Physical Chemistry A 111:11683-700.
  • Mete, E, et al. 2007. "Effect of Molecular and Electronic Structure on the Light-Harvesting Properties of Dye Sensitizers." The Journal of Physical Chemistry C 111:7539-47.
  • ---. 2007. "Water-Mediated Electron Transfer between Protein Redox Centers." The Journal of Physical Chemistry B 111:3774-81.
  • ---. 2007. "Parallelized Integral-Direct Cis(D) Calculations with Multilayer Fragment Molecular Orbital Scheme." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 117:541-53.
  • Mollinedo-Rosado, P, and R Santamaria. 2007. "Structural and Electronic Changes of Cytosine Upon Addition of Atomic Sulfur." Journal of Molecular Structure: Theochem 805:111-17.
  • Nagy, G, and AV Walker. 2007. "Dynamics of Reactive Metal Adsorption on Organic Thin Films." The Journal of Physical Chemistry C 111:8543-56.
  • ---. 2007. "Enhanced Secondary Ion Emission with a Bismuth Cluster Ion Source." International Journal of Mass Spectrometry 262:144-53.
  • Navarrete-Lopez, AM, J Garza, and R Vargas. 2007. "Relationship between the Critical Points Found by the Electron Localization Function and Atoms in Molecules Approaches in Adducts with Hydrogen Bonds." The Journal of Physical Chemistry A 111:11147-52.
  • Niu, S, A Derecskei-Kovacs, and MB Hall. 2007. "A Unique Coplanar Multi-Center Bonding Network in Doubly Acetylide-Bridged Binuclear Zirconocene Complexes: A Density Functional Theory Study." Journal of Organometallic Chemistry 692:4760-67.
  • ---. 2007. "Probing the Structural Effects on the Intrinsic Electronic and Redox Properties of [2fe-2s]+ Clusters, a Broken-Symmetry Density Functional Theory Study." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 117:275-81.
  • Oehlke, A, et al. 2007. "Nitro-Substituted Stilbeneboronate Pinacol Esters and Their Fluoro-Adducts. Fluoride Ion Induced Polarity Enhancement of Arylboronate Esters." The Journal of Organic Chemistry 72:4328-39.
  • Olson, RM, et al. 2007. "A Novel Approach to Parallel Coupled Cluster Calculations: Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems." Journal of Chemical Theory and Computation 3:1312-28.
  • Opila, EJ, et al. 2007. "Theoretical and Experimental Investigation of the Thermochemistry of Cro2(Oh)2(G)." The Journal of Physical Chemistry A 111:1971-80.
  • Pailloux, S, et al. 2007. "Oxidation Reactivity Channels for 2-(Pyridin-2-Yl)-N,N-Diphenylacetamides." The Journal of Organic Chemistry 72:9195-202.
  • Paz-Borbon, LO, et al. 2007. "A Mixed Structural Motif in 34-Atom Pd-Pt Clusters." The Journal of Physical Chemistry C 111:2936-41.
  • Peng, F, et al. 2007. "Tackling Component Interoperability in Quantum Chemistry Software." in Proceedings of the 2007 Symposium on Component and Framework Technology in High-Performance and Scientific Computing. ACM, Montreal, Quebec, Canada.
  • Rai, D, et al. 2007. "Chromium(Iii) Hydroxide Solubility in the Aqueous K+-H+-Oh--Co2-Hco 3- -Co 32- -H2o System: A Thermodynamic Model." Journal of Solution Chemistry 36:1261-85.
  • Rokob, TA, A Hamza, and I Papai. 2007. "Computing Reliable Energetics for Conjugate Addition Reactions." Organic Letters 9:4279-82.
  • Rudra, I, Q Wu, and T Van Voorhis. 2007. "Predicting Exchange Coupling Constants in Frustrated Molecular Magnets Using Density Functional Theory." Inorganic Chemistry 46:10539-48.
  • Rustad, JR, and EJ Bylaska. 2007. "Ab Initio Calculation of Isotopic Fractionation in B(Oh)3(Aq) and Boh4-(Aq)." Journal of the American Chemical Society 129:2222-23.
  • Sanudo, EC, et al. 2007. "Molecules Composed of Two Weakly Magnetically Coupled [Mniii4] Clusters." Inorganic Chemistry 46:9045-47.
  • Seelam, S, A Kerstens, and P Teller. 2007, "Throttling I/O Streams to Accelerate File-Io Performance." in High Performance Computing and Communications, pp. 718-31.
  • Sendt, K, and BS Haynes. 2007. "Density Functional Study of the Chemisorption of O2 across Two Rings of the Armchair Surface of Graphite." The Journal of Physical Chemistry C 111:5465-73.
  • Senn, H, and W Thiel. 2007, "Qm/Mm Methods for Biological Systems." in Atomistic Approaches in Modern Biology, pp. 173-290.
  • Shabatina, T. 2007. "Metastable Complexes of Some D - and F -Block Metals with Mesogenic Cyanobiphenyls." Structural Chemistry 18:511-17.
  • Shields, AE, and T van Mourik. 2007. "Comparison of Ab Initio and Dft Electronic Structure Methods for Peptides Containing an Aromatic Ring: Effect of Dispersion and Bsse." The Journal of Physical Chemistry A 111:13272-77.
  • Soares, TA, MA Osman, and TP Straatsma. 2007. "Molecular Dynamics of Organophosphorous Hydrolases Bound to the Nerve Agent Soman." Journal of Chemical Theory and Computation 3:1569-79.
  • Sousa, SF, PA Fernandes, and MJ Ramos. 2007. "General Performance of Density Functionals." The Journal of Physical Chemistry A 111:10439-52.
  • Sumpter, BG, et al. 2007. "A New Class of Supramolecular Wires." The Journal of Physical Chemistry C 111:18912-16.
  • Sun, M, et al. 2007. "S1 and S2 Excited States of Gas-Phase Schiff-Base Retinal Chromophores: A Time-Dependent Density Functional Theoretical Investigation." The Journal of Physical Chemistry A 111:2946-50.
  • Sun, Z-M, et al. 2007. "Pd2@Sn184-: Fusion of Two Endohedral Stannaspherenes." Journal of the American Chemical Society 129:9560-61.
  • Tai, K, et al. 2007. "Three Hydrolases and a Transferase: Comparative Analysis of Active-Site Dynamics Via the Biosimgrid Database." Journal of Molecular Graphics and Modelling 25:896-902.
  • Thar, J, W Reckien, and B Kirchner. 2007, "Car-Parrinello Molecular Dynamics Simulations and Biological Systems." in Atomistic Approaches in Modern Biology, pp. 133-71.
  • Tsai, M-K, et al. 2007. "Signature Oh Absorption Spectrum from Cluster Models of Solvation: A Solvent-to-Solute Charge Transfer State." The Journal of Physical Chemistry A 111:10478-82.
  • Tuzovskaya, I, et al. 2007. "Structure and Electronic States of Gold Species in Mordenites." Chemical Physics 338:23-32.
  • ---. 2007. "Phosphorylation Reaction in Capk Protein Kinase-Free Energy Quantum Mechanical/Molecular Mechanics Simulations." The Journal of Physical Chemistry B 111:13455-64.
  • Venkatnathan, A, R Devanathan, and M Dupuis. 2007. "Atomistic Simulations of Hydrated Nafion and Temperature Effects on Hydronium Ion Mobility." The Journal of Physical Chemistry B 111:7234-44.
  • Wander, MCF, KM Rosso, and MAA Schoonen. 2007. "Structure and Charge Hopping Dynamics in Green Rust." The Journal of Physical Chemistry C 111:11414-23.
  • Wang, M, et al. 2007. "Time Resolved Surface Enhanced Raman Scattering Studies of 3-Hydroxyflavone on a Ag Electrode." The Journal of Physical Chemistry C 111:3044-52.
  • ---. 2007. "Raman and Surface Enhanced Raman Scattering of 3-Hydroxyflavone." The Journal of Physical Chemistry C 111:3038-43.
  • Wang, Y, and G Wu. 2007. "Proper Choice of Xc Functionals and Calculations of Fluorescence-Emitting Energies for Coumarin Derivatives." Acta Physico-Chimica Sinica 23:1831-38.
  • Wodrich, MD, et al. 2007. "How Accurate Are Dft Treatments of Organic Energies?" Organic Letters 9:1851-54.
  • Wu, M. 2007. "The Operation and Administration of Grid Computing Center in Shanghai Jiao Tong University." in Proceedings of the 2007 Asian Technology Information Program's (ATIP's) 3rd Workshop on High Performance Computing in China: Solution Approaches to Impediments for High Performance Computing. ACM, Reno, Nevada.
  • Wu, MS, et al. 2007. "Integrating Performance Tools with Large-Scale Scientific Software." in Parallel and Distributed Processing Symposium, 2007. IPDPS 2007. IEEE International, pp. 1-8.
  • Yang, K, S Matsika, and RJ Stanley. 2007. "6map, a Fluorescent Adenine Analogue, Is a Probe of Base Flipping by DNA Photolyase." The Journal of Physical Chemistry B 111:10615-25.
  • Zhang, H, et al. 2007. "Molecular Beads on a Charged Molecular String: [Alpha],[Omega]-Alkyldiammonium Complexes of Cucurbit[6]Uril in the Gas Phase." International Journal of Mass Spectrometry 265:187-96.
  • Zhang, H, JR Rustad, and JF Banfield. 2007. "Interaction between Water Molecules and Zinc Sulfide Nanoparticles Studied by Temperature-Programmed Desorption and Molecular Dynamics Simulations." The Journal of Physical Chemistry A 111:5008-14.
  • ---. 2007. "Size-Selective Supramolecular Chemistry in a Hydrocarbon Nanoring." Journal of the American Chemical Society 129:8440-42.
  • Zheng, J, Y Zhao, and DG Truhlar. 2007. "Thermochemical Kinetics of Hydrogen-Atom Transfers between Methyl, Methane, Ethynyl, Ethyne, and Hydrogen." The Journal of Physical Chemistry A 111:4632-42.
  • Zhong, A, C Rong, and S Liu. 2007. "Structural and Dynamic Properties of (Sio2)6 Silica Nanostructures: A Quantum Molecular Dynamics Study." The Journal of Physical Chemistry A 111:3132-36.
  • Zhou, H, et al. 2007. "Frustrated 2d Molecular Crystallization." Journal of the American Chemical Society 129:13774-75.
  • Zubarev, DY, et al. 2007. "On the Chemical Bonding of Gold in Auro-Boron Oxide Clusters Aunbo- (N = 1-3)." The Journal of Physical Chemistry A 111:1648-58.
  • Zubatyuk, RI, et al. 2007. "Aromaticity-Controlled Tautomerism and Resonance-Assisted Hydrogen Bonding in Heterocyclic Enaminone-Iminoenol Systems." The Journal of Organic Chemistry 72:725-35.

2006

  • Akdim, B, et al. 2006, "Effects of O3 Adsorption on the Emission Properties of Single-Wall Carbon Nanotubes: A Density Functional Theory Study." in Computational Science - Iccs 2006, pp. 372-78.
  • Alexandrova, AN, et al. 2006. "All-Boron Aromatic Clusters as Potential New Inorganic Ligands and Building Blocks in Chemistry." Coordination Chemistry Reviews 250:2811-66.
  • Anderson, JA, et al. 2006. "A Systematic Assessment of Density Functionals and Oniom Schemes for the Study of Hydrogen Bonding between Water and the Side Chains of Serine, Threonine, Asparagine, and Glutamine." Journal of Molecular Structure: Theochem 771:65-71.
  • Anderson, JA, and GS Tschumper. 2006. "Characterizing the Potential Energy Surface of the Water Dimer with Dft: Failures of Some Popular Functionals for Hydrogen Bonding." The Journal of Physical Chemistry A 110:7268-71.
  • Asplund, MC, AM Johnson, and JA Jakeman. 2006. "Time-Resolved Infrared Dynamics of Cf Bond Activation by a Tungsten Metal Carbonyl." The Journal of Physical Chemistry B 110:20-24.
  • Avdei, A, et al. 2006. "Ab Initio Study of the Comparative Stability of Ruthenium(Vi) and Osmium(Vi) Oxo Hydroxo Complexes with Different Coordination Numbers." Russian Journal of Inorganic Chemistry 51:1920-24.
  • Barcaro, G, et al. 2006. "Electronic and Structural Shell Closure in Agcu and Aucu Nanoclusters." The Journal of Physical Chemistry B 110:23197-203.
  • Bayard, ?, S Hamel, and A Rochefort. 2006. "Hydrogen Bonding and [Pi]-Stacking in Highly Organized Arenes-Based Molecular Wire." Organic Electronics 7:144-54.
  • Begue, D, et al. 2006. "An Single Program Multiple Data Strategy for Calculation of Anharmonic Vibrations." Journal of Mathematical Chemistry 40:197-211.
  • Berben, LA, et al. 2006. "Angle-Dependent Electronic Effects in 4,4'-Bipyridine-Bridged Ru3 Triangle and Ru4 Square Complexes." Inorganic Chemistry 45:6378-86.
  • ---. 2006. "Bond-Valence Methods for Pka Prediction. Ii. Bond-Valence, Electrostatic, Molecular Geometry, and Solvation Effects." Geochimica et Cosmochimica Acta 70:4057-71.
  • Blake, TA, and SS Xantheas. 2006. "Structure, Vibrational Spectrum, and Ring Puckering Barrier of Cyclobutane." The Journal of Physical Chemistry A 110:10487-94.
  • Blocksome, M, et al. 2006. "Design and Implementation of a One-Sided Communication Interface for the Ibm Eserver Blue Gene." in Supercomputing, 2006. SC '06. Proceedings of the ACM/IEEE SC 2006 Conference, pp. 54-54.
  • ---. 2006. "Conformational Preferences and Internal Rotation in Alkyl- and Phenyl-Substituted Thiourea Derivatives." The Journal of Physical Chemistry A 110:4678-88.
  • Bulusu, S, et al. 2006. "Lowest-Energy Structures of Water Clusters (H2o)11 and (H2o)13." The Journal of Physical Chemistry A 110:11781-84.
  • Bylaska, E. 2006. "Estimating the Thermodynamics and Kinetics of Chlorinated Hydrocarbon Degradation." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 116:281-96.
  • Bylaska, EJ, K Tsemekhman, and F Gao. 2006. "New Development of Self-Interaction Corrected Dft for Extended Systems Applied to the Calculation of Native Defects in 3c-Sic." Physica Scripta T124:86-90.
  • Calaminici, P, et al. 2006. "Parallelization of Three-Center Electron Repulsion Integrals." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 115:221-26.
  • Chamberlin, AC, CJ Cramer, and DG Truhlar. 2006. "Predicting Aqueous Free Energies of Solvation as Functions of Temperature." The Journal of Physical Chemistry B 110:5665-75.
  • Custelcean, R, et al. 2006. "Anion Coordination in Metal-Organic Frameworks Functionalized with Urea Hydrogen-Bonding Groups." Crystal Growth & Design 6:555-63.
  • Dam, HJJv, et al. 2006. "Large Scale Electronic Structure Calculations in the Study of the Condensed Phase." Journal of Molecular Structure: Theochem 771:33-41.
  • Davis, AV, et al. 2006. "D-Orbital Effects on Stereochemical Non-Rigidity: Twisted Tiiv Intramolecular Dynamics." Journal of the American Chemical Society 128:9484-96.
  • de Matos, J, et al. 2006. "Binary Scf: Gamess Improvements for Energy Evaluation Based on Scf Methods." Computer Physics Communications 174:1-16.
  • Dixon, DA, and AJ Arduengo. 2006. "Accurate Heats of Formation of the "Arduengo-Type" Carbene and Various Adducts Including H2 from Ab Initio Molecular Orbital Theory." The Journal of Physical Chemistry A 110:1968-74.
  • Dixon, DA, JS Francisco, and Y Alexeev. 2006. "Thermochemical Properties of Hxno Molecules and Ions from Ab Initio Electronic Structure Theory." The Journal of Physical Chemistry A 110:185-91.
  • Dooley, R, et al. 2006. "From Proposal to Production: Lessons Learned Developing the Computational Chemistry Grid Cyberinfrastructure." Journal of Grid Computing 4:195-208.
  • Frontana, C, et al. 2006. "Substituent Effect on a Family of Quinones in Aprotic Solvents: An Experimental and Theoretical Approach." The Journal of Physical Chemistry A 110:9411-19.
  • Fuentes-Cabrera, M, et al. 2006. "Size-Expanded Ydna Bases: An Ab Initio Study." The Journal of Physical Chemistry B 110:6379-84.
  • Garza, J, et al. 2006. "Comparison between the Frozen Core and Finite Differences Approximations for the Generalized Spin-Dependent Global and Local Reactivity Descriptors in Small Molecules." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 115:257-65.
  • Gelb, LD, and TN Carnahan. 2006. "Isothermal-Isobaric Monte Carlo Simulations of Liquid Lithium Using Density Functional Theory." Chemical Physics Letters 417:283-87.
  • Grebenyuk, N, O Zhikol, and A Blank. 2006. "Taking into Account Nonselective Absorption of Light in Atomic Absorption Analysis." Journal of Applied Spectroscopy 73:450-53.
  • ---. 2006. "Vibrational Spectroscopy of Mass-Selected [Uo2(Ligand)N]2+ Complexes in the Gas Phase: Comparison with Theory." Journal of the American Chemical Society 128:4802-13.
  • Gunko, VM, et al. 2006. "Characteristics of Interfacial Water at Nanosilica Surface with Adsorbed 1,3,5-Trihydroxybenzene over Wide Temperature Range." Colloids and Surfaces A: Physicochemical and Engineering Aspects 278:106-22.
  • Gutowski, KE, and DA Dixon. 2006. "Ab Initio Prediction of the Gas- and Solution-Phase Acidities of Strong Br?nsted Acids: The Calculation of Pka Values Less Than -10." The Journal of Physical Chemistry A 110:12044-54.
  • ---. 2006. "Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution." The Journal of Physical Chemistry A 110:8840-56.
  • Gutowski, KE, RD Rogers, and DA Dixon. 2006. "Accurate Thermochemical Properties for Energetic Materials Applications. I. Heats of Formation of Nitrogen-Containing Heterocycles and Energetic Precursor Molecules from Electronic Structure Theory." The Journal of Physical Chemistry A 110:11890-97.
  • Haynes, PD, et al. 2006. "Elimination of Basis Set Superposition Error in Linear-Scaling Density-Functional Calculations with Local Orbitals Optimised in Situ." Chemical Physics Letters 422:345-49.
  • Hellstrom, P, et al. 2006. "A Theoretical and Experimental Study of Vibrational Properties of Alkyl Xanthates." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 65:887-95.
  • Huang, X, et al. 2006. "On the Structure and Chemical Bonding of Tri-Tungsten Oxide Clusters W3on- and W3on (N = 7-10): W3o8 as a Potential Molecular Model for O-Deficient Defect Sites in Tungsten Oxides." The Journal of Physical Chemistry A 110:85-92.
  • Hutter, MC. 2006. "Stability of the Guanine-Cytosine Radical Cation in DNA Base Pairs Triplets." Chemical Physics 326:240-45.
  • ---. 2006, "Parallel Programming Models Applicable to Cluster Computing and Beyond." in Numerical Solution of Partial Differential Equations on Parallel Computers, pp. 3-54.
  • Kerisit, S, and KM Rosso. 2006. "Computer Simulation of Electron Transfer at Hematite Surfaces." Geochimica et Cosmochimica Acta 70:1888-903.
  • Kong, Q, et al. 2006. "Structure of the Photodissociation Products of Ccl4, Cbr4, and Ci4 in Solution Studied by Dft and Ab Initio Calculations." The Journal of Physical Chemistry A 110:11178-87.
  • Kowalski, K, and WA de Jong. 2006. "Noniterative Inclusion of the Triply and Quadruply Excited Clusters: The Locally Renormalized Perspective." Journal of Molecular Structure: Theochem 768:45-52.
  • ---. 2006. "Asymptotic Extrapolation Scheme for Large-Scale Calculations with Hybrid Coupled Cluster and Molecular Dynamics Simulations." The Journal of Physical Chemistry A 110:13106-11.
  • ---. 2006. "Layout Transformation Support for the Disk Resident Arrays Framework." The Journal of Supercomputing 36:153-70.
  • ---. 2006. "Hypergraph Partitioning for Automatic Memory Hierarchy Management." in Supercomputing, 2006. SC '06. Proceedings of the ACM/IEEE SC 2006 Conference, pp. 34-34.
  • ---. 2006. "An Approach to Locality-Conscious Load Balancing and Transparent Memory Hierarchy Management with a Global-Address-Space Parallel Programming Model." in Parallel and Distributed Processing Symposium, 2006. IPDPS 2006. 20th International, pp. 8.
  • Krishnan, M, and J Nieplocha. 2006. "Memory Efficient Parallel Matrix Multiplication Operation for Irregular Problems." in Proceedings of the 3rd Conference on Computing Frontiers. ACM, Ischia, Italy.
  • Labello, NP, AM Ferreira, and HA Kurtz. 2006. "Utilizing Relativistic Effective Core Potentials for Accurate Calculations of Molecular Polarizabilities on Transition Metal Compounds." The Journal of Physical Chemistry A 110:13507-13.
  • Leung, H, and FY Naumkin. 2006. "Induced Super-Halogen Behavior of Metal Moieties in Halogen-Doped Clusters: Lini(-) and Alni(-), N = 13, 1, 2, 3." The Journal of Physical Chemistry A 110:13514-20.
  • ---. 2006. "Molecular and Electronic Structures, Br?nsted Basicities, and Lewis Acidities of Group Vib Transition Metal Oxide Clusters." The Journal of Physical Chemistry A 110:6231-44.
  • Limbach, HJ, et al. 2006. "Espresso-an Extensible Simulation Package for Research on Soft Matter Systems." Computer Physics Communications 174:704-27.
  • Ling, S, et al. 2006. "Gaseous Arginine Conformers and Their Unique Intramolecular Interactions." The Journal of Physical Chemistry A 110:12282-91.
  • MacKerell, A, and L Nilsson. 2006, "Theoretical Studies of Nucleic Acids and Nucleic Acid-Protein Complexes Using Charmm." in Computational Studies of Rna and DNA, pp. 73-94.
  • Manna, SC, et al. 2006. "Syntheses, Crystal Structures, and Magnetic Properties of [Lniii2(Succinate)3(H2o)2]0.5h2o [Ln = Pr, Nd, Sm, Eu, Gd, and Dy] Polymeric Networks: Unusual Ferromagnetic Coupling in Gd Derivative." Inorganic Chemistry 45:9114-22.
  • Matulis, VE, and OA Ivaskevich. 2006. "Comparative Dft Study of Electronic Structure and Geometry of Copper and Silver Clusters: Interaction with No Molecule." Computational Materials Science 35:268-71.
  • Matus, MH, J Garza, and M Galvan. 2006. "Effect of Double Bonds on the Conducting Properties of Ciguatoxin 3c and Tetrahydropyrane-Based Polymers: A Theoretical Study." The Journal of Physical Chemistry B 110:1172-78.
  • Migda, W, and B Rys. 2006. "Conformational Analysis of Nine-Membered Cyclic Acetals. Stereoelectronic Effect in 2,4- and 3,5-Benzodioxonine Derivatives." The Journal of Organic Chemistry 71:5498-506.
  • Migliore, A, et al. 2006. "Water Effects on Electron Transfer in Azurin Dimers." The Journal of Physical Chemistry B 110:23796-800.
  • Mironyuk, IF, et al. 2006. "Magnesia Formed on Calcination of Mg(Oh)2 Prepared from Natural Bischofite." Applied Surface Science 252:4071-82.
  • Mochizuki, Y, et al. 2006. "Dynamic Polarizability Calculation with Fragment Molecular Orbital Scheme." Chemical Physics Letters 418:418-22.
  • Moision, RM, and PB Armentrout. 2006. "The Special Five-Membered Ring of Proline: An Experimental and Theoretical Investigation of Alkali Metal Cation Interactions with Proline and Its Four- and Six-Membered Ring Analogues." The Journal of Physical Chemistry A 110:3933-46.
  • Moran, D, et al. 2006. "Popular Theoretical Methods Predict Benzene and Arenes to Be Nonplanar." Journal of the American Chemical Society 128:9342-43.
  • Muller, M, K Katsov, and M Schick. 2006. "Biological and Synthetic Membranes: What Can Be Learned from a Coarse-Grained Description?" Physics Reports 434:113-76.
  • ---. 2006. "Dynamics of the Interaction of Vapor-Deposited Copper with Alkanethiolate Monolayers: Bond Insertion, Complexation, and Penetration Pathways." The Journal of Physical Chemistry B 110:12543-54.
  • Nakano, T, et al. 2006, "Developments and Applications of Abinit-Mp Software Based on the Fragment Molecular Orbital Method." in Modern Methods for Theoretical Physical Chemistry of Biopolymers, pp. 39-52. Elsevier Science, Amsterdam.
  • Nash, CS, and WW Crockett. 2006. "An Anomalous Bond Angle in (116)H2. Theoretical Evidence for Supervalent Hybridization." The Journal of Physical Chemistry A 110:4619-21.
  • Naumkin, F. 2006. "Nano-Jewellery: C5au12-a Gold-Plated Diamond at Molecular Level." Physical Chemistry Chemical Physics 8:2539-45.
  • ---. 2006. "Induced Hyper-Valence of Carbon in Metal:Fluorocarbon Complexes." Physical Chemistry Chemical Physics 8:4402-04.
  • ---. 2006. "Metastable Intermolecular Charge-Transfer Complexes with a Pentavalent Carbon Atom." The Journal of Physical Chemistry A 110:11392-95.
  • Negureanu, L, et al. 2006. "Methyaluminoxane (Mao) Polymerization Mechanism and Kinetic Model from Ab Initio Molecular Dynamics and Electronic Structure Calculations." Journal of the American Chemical Society 128:16816-26.
  • ---. 2006. "Thermochemistry of the Chromium Hydroxides Cr(Oh)N, N = 2-6, and the Oxyhydroxide Cro(Oh)4: Ab Initio Predictions." The Journal of Physical Chemistry A 110:4093-99.
  • Nooijen, M, and RJ Le Roy. 2006. "Orbital Invariant Single-Reference Coupled Electron Pair Approximation with Extensive Renormalized Triples Correction." Journal of Molecular Structure: Theochem 768:25-43.
  • Papas, BN, and HF Schaefer. 2006. "Concerning the Precision of Standard Density Functional Programs: Gaussian, Molpro, Nwchem, Q-Chem, and Gamess." Journal of Molecular Structure: Theochem 768:175-81.
  • Peterson, KA, et al. 2006. "On the Spectroscopic and Thermochemical Properties of Clo, Bro, Io, and Their Anions." The Journal of Physical Chemistry A 110:13877-83.
  • Pophristic, V, et al. 2006. "Controlling the Shape and Flexibility of Arylamides: A Combined Ab Initio, Ab Initio Molecular Dynamics, and Classical Molecular Dynamics Study." The Journal of Physical Chemistry B 110:3517-26.
  • Ramirez, J-Z, et al. 2006. "Performance of the Effective Core Potentials of Ca, Hg, and Pb in Complexes with Ligands Containing N and O Donor Atoms." Journal of Chemical Theory and Computation 2:1510-19.
  • Raugei, S, and P Carloni. 2006. "Structure and Function of Vanadium Haloperoxidases." The Journal of Physical Chemistry B 110:3747-58.
  • Rosso, K, and M Dupuis. 2006. "Electron Transfer in Environmental Systems: A Frontier for Theoretical Chemistry." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 116:124-36.
  • Sanville, E, A Burnin, and JJ BelBruno. 2006. "Experimental and Computational Study of Small (N = 1-16) Stoichiometric Zinc and Cadmium Chalcogenide Clusters." The Journal of Physical Chemistry A 110:2378-86.
  • Schultz, NE, et al. 2006. "Pdnco (N = 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling." The Journal of Physical Chemistry B 110:24030-46.
  • ---. 2006. "A Density Functional Study of Bare and Hydrogenated Platinum Clusters." Chemical Physics 331:9-18.
  • Shishkin, OV, et al. 2006. "Intramolecular Hydrogen Bonds in Canonical 2-Deoxyribonucleotides: An Atoms in Molecules Study." The Journal of Physical Chemistry B 110:4413-22.
  • Shumate, WJ, et al. 2006. "Spectroscopy and Rectification of Three Donor-Sigma-Acceptor Compounds, Consisting of a One-Electron Donor (Pyrene or Ferrocene), a One-Electron Acceptor (Perylenebisimide), and a C19 Swallowtail." The Journal of Physical Chemistry B 110:11146-59.
  • Sioutis, I, and RM Pitzer. 2006. "Theoretical Investigation of the Binding Energies of the Iodide Ion and Xenon Atom with Decaborane." The Journal of Physical Chemistry A 110:12528-34.
  • ---. 2006. "Electronic Coupling between Heme Electron-Transfer Centers and Its Decay with Distance Depends Strongly on Relative Orientation." The Journal of Physical Chemistry B 110:15582-88.
  • Song, J, et al. 2006. "High-Level Ab Initio Calculations on the Nio2 System." Chemical Physics Letters 428:277-82.
  • Spataru, T, and RL Birke. 2006. "Carbon-Cobalt Bond Distance and Bond Cleavage in One-Electron Reduced Methylcobalamin: A Failure of the Conventional Dft Method." The Journal of Physical Chemistry A 110:8599-604.
  • Sriram, K, et al. 2006. "An Extensible Global Address Space Framework with Decoupled Task and Data Abstractions." in Parallel and Distributed Processing Symposium, 2006. IPDPS 2006. 20th International, pp. 7.
  • Sturdy, YK, C-K Skylaris, and DC Clary. 2006. "Torsional Anharmonicity in the Conformational Analysis of ?-D-Galactose." The Journal of Physical Chemistry B 110:3485-92.
  • Talbott, T, et al. 2006, "Mapping Physical Formats to Logical Models to Extract Data and Metadata: The Defuddle Parsing Engine." in Provenance and Annotation of Data, pp. 73-81.
  • Tasic, U, et al. 2006. "Ab Initio and Analytic Intermolecular Potentials for Ar-Ch3oh." Physical Chemistry Chemical Physics 8:4678-84.
  • To, J, et al. 2006. "Qm/Mm Modelling of the Ts-1 Catalyst Using Hpcx." Journal of Materials Chemistry 16:1919-26.
  • Tulub, A. 2006. "Magnesium Cation Initiates Nucleoside Triphosphate to Monophosphate Conversion by a Radical Mechanism: Quantum Molecular Dynamics Simulation." Biophysics 51:161-66.
  • Tulub, AA. 2006. "Molecular Dynamics Dft:B3lyp Study of Guanosinetriphosphate Conversion into Guanosinemonophosphate Upon Mg2+ Chelation of and Phosphate Oxygens of the Triphosphate Tail." Physical Chemistry Chemical Physics 8:2187-92.
  • Tuukkanen, A, et al. 2006. "The K-Pathway Revisited: A Computational Study on Cytochrome C Oxidase." Biochimica et Biophysica Acta (BBA) - Bioenergetics 1757:1117-21.
  • Vaiana, AC, E Westhof, and P Auffinger. 2006. "A Molecular Dynamics Simulation Study Of an aminoglycoside/a-Site Rna Complex: Conformational And hydration Patterns." Biochimie 88:1061-73.
  • Vallath, M. 2006, "Oracle Grid. in Oracle 10g Rac Grid, Services & Clustering, pp. 1-13. Digital Press, Burlington.
  • van Ginhoven, RM, et al. 2006. "Theoretical Study of Helium Insertion and Diffusion in 3c-Sic." Journal of Nuclear Materials 348:51-59.
  • van Mourik, T, PG Karamertzanis, and SL Price. 2006. "Molecular Conformations and Relative Stabilities Can Be as Demanding of the Electronic Structure Method as Intermolecular Calculations." The Journal of Physical Chemistry A 110:8-12.
  • Vayner, G, et al. 2006. "Ab Initio and Analytic Intermolecular Potentials for Ar-Cf4." The Journal of Physical Chemistry A 110:3174-78.
  • Vazquez-Mayagoitia, ?, et al. 2006. "Relationship between Singlet-Triplet Excitation Energies and the Kohn-Sham Orbitals Obtained with Potentials That Exhibit a Wrong Asymptotic Behavior." Chemical Physics Letters 419:207-12.
  • Vuilleumier, R. 2006, "Density Functional Theory Based Ab Initio Molecular Dynamics Using the Car-Parrinello Approach." in Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology Volume 1, pp. 223-85.
  • Wander, MCF, et al. 2006. "Kinetics of Triscarbonato Uranyl Reduction by Aqueous Ferrous Iron: A Theoretical Study." The Journal of Physical Chemistry A 110:9691-701.
  • Wang, W, et al. 2006. "Cyclization and Catenation Directed by Molecular Self-Assembly." Journal of the American Chemical Society 128:11150-59.
  • Wang, X, L Andrews, and J Li. 2006. "Experimental and Theoretical Investigations of Ir Spectra and Electronic Structures of the U(Oh)2, Uo2(Oh), and Uo2(Oh)2 Molecules." Inorganic Chemistry 45:4157-66.
  • ---. 2006. "Free Tetra- and Hexa-Coordinated Platinum-Cyanide Dianions, And : A Combined Photodetachment Photoelectron Spectroscopic and Theoretical Study." Chemical Physics 329:230-38.
  • Waters, T, et al. 2006. "Photoelectron Spectroscopy of Free Multiply Charged Keggin Anions ?-[Pm12o40]3- (M = Mo, W) in the Gas Phase." The Journal of Physical Chemistry A 110:10737-41.
  • ---. 2006. "Photoelectron Spectroscopy of the Bis(Dithiolene) Anions [M(Mnt)2]N- (M = Fe - Zn; N = 1, 2): Changes in Electronic Structure with Variation of Metal Center and with Oxidation." Inorganic Chemistry 45:5841-51.
  • ---. 2006. "Probing the Intrinsic Electronic Structure of the Bis(Dithiolene) Anions [M(Mnt)2]2- and [M(Mnt)2]1- (M = Ni, Pd, Pt; Mnt = 1,2-S2c2(Cn)2) in the Gas Phase by Photoelectron Spectroscopy." Journal of the American Chemical Society 128:4282-91.
  • Wu, Q, and T Van Voorhis. 2006. "Constrained Density Functional Theory and Its Application in Long-Range Electron Transfer." Journal of Chemical Theory and Computation 2:765-74.
  • ---. 2006. "Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory." The Journal of Physical Chemistry A 110:9212-18.
  • Xia, J, L Luo, and X Yang. 2006, "A 0-1 Integer Linear Programming Based Approach for Global Locality Optimizations." in Advances in Computer Systems Architecture, pp. 281-94.
  • Xiong, Y, and C-G Zhan. 2006. "Theoretical Studies of the Transition-State Structures and Free Energy Barriers for Base-Catalyzed Hydrolysis of Amides." The Journal of Physical Chemistry A 110:12644-52.
  • Ye, SJ, RM Moision, and PB Armentrout. 2006. "Sequential Bond Energies of Water to Sodium Proline Cation." International Journal of Mass Spectrometry 253:288-304.
  • Zaitsevskii, A, et al. 2006. "Towards Relativistic Ecp / Dft Description of Chemical Bonding in E112 Compounds: Spin-Orbit and Correlation Effects in E112x Versus Hgx (X=H, Au)." Central European Journal of Physics 4:448-60.
  • Zeinalipour-Yazdi, CD, and DP Pullman. 2006. "Correlation of Polarizabilities with Van Der Waals Interactions in ?-Systems." The Journal of Physical Chemistry B 110:24260-65.
  • ---. 2006. "Gold Apes Hydrogen. The Structure and Bonding in the Planar B7au2- and B7au2 Clusters." The Journal of Physical Chemistry A 110:1689-93.
  • Zhang, X, et al. 2006. "Remarkable Electron Accepting Properties of the Simplest Benzenoid Cyanocarbons: Hexacyanobenzene, Octacyanonaphthalene and Decacyanoanthracene." Chemical Communications:758-60.
  • Zhao, Y, and DG Truhlar. 2006. "Assessment of Model Chemistries for Noncovalent Interactions." Journal of Chemical Theory and Computation 2:1009-18.
  • ---. 2006. "A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry." Organic Letters 8:5753-55.
  • Zhou, M, et al. 2006. "Formation and Characterization of the Xeoo+ Cation in Solid Argon." Journal of the American Chemical Society 128:2504-05.
  • ---. 2006. "Theoretical Probing of Deltahedral Closo-Auroboranes Bxaux2- (X = 5-12)." Inorganic Chemistry 45:5269-71.

2005

  • ---. 2005. "Unusual Properties of Water at Hydrophilic/Hydrophobic Interfaces. Advances in Colloid and Interface Science 118:125-72.
  • Bachorz, RA, J Rak, and M Gutowski. 2005. "Stabilization of Very Rare Tautomers of Uracil by an Excess Electron." Physical Chemistry Chemical Physics 7:2116-25.
  • Bartlett, RJ, et al. 2005, "How and Why Coupled-Cluster Theory Became the Pre-Eminent Method in an Ab into Quantum Chemistry." in Theory and Applications of Computational Chemistry, pp. 1191-221. Elsevier, Amsterdam.
  • Baumgartner, G, et al. 2005. "Synthesis of High-Performance Parallel Programs for a Class of Ab Initio Quantum Chemistry Models." Proceedings of the IEEE 93:276-92.
  • Bazyleva, AB, et al. 2005. "Thermodynamic Properties of 1-Bromoadamantane in the Condensed State and Molecular Disorder in Its Crystals." The Journal of Chemical Thermodynamics 37:643-57.
  • Beecroft, J, et al. 2005. "Qsnet: Defining High-Performance Network Design." Micro, IEEE 25:34-47.
  • Bokarev, S, E Dolgov, and I Godunov. 2005. "Theoretical Study of Structures of the X2co and Xyco Molecules (X and Y = H, F, or Cl) in the Ground and Lowest Excited Triplet Electronic States." Russian Chemical Bulletin 54:2714-25.
  • Bryantsev, VS, TK Firman, and BP Hay. 2005. "Conformational Analysis and Rotational Barriers of Alkyl- and Phenyl-Substituted Urea Derivatives." The Journal of Physical Chemistry A 109:832-42.
  • Bryantsev, VS, and BP Hay. 2005. "Are C&H Groups Significant Hydrogen Bonding Sites in Anion Receptors? Benzene Complexes with Cl-, No3-, and Clo4." Journal of the American Chemical Society 127:8282-83.
  • ---. 2005. "Influence of Substituents on the Strength of Aryl C-H???Anion Hydrogen Bonds." Organic Letters 7:5031-34.
  • Burnin, A, E Sanville, and JJ BelBruno. 2005. "Experimental and Computational Study of the Znnsn and Znnsn+ Clusters." The Journal of Physical Chemistry A 109:5026-34.
  • Bylaska, EJ, M Dupuis, and PG Tratnyek. 2005. "Ab Initio Electronic Structure Study of One-Electron Reduction of Polychlorinated Ethylenes." The Journal of Physical Chemistry A 109:5905-16.
  • Cape, JL, MK Bowman, and DM Kramer. 2005. "Reaction Intermediates of Quinol Oxidation in a Photoactivatable System That Mimics Electron Transfer in the Cytochrome Bc1 Complex." Journal of the American Chemical Society 127:4208-15.
  • Chai, J, et al. 2005. "Synthesis and Reaction of [{Hc(Cmenar)2}Mn]2 (Ar = 2,6-Ipr2c6h3): The Complex Containing Three-Coordinate Manganese(I) with a Mn-Mn Bond Exhibiting Unusual Magnetic Properties and Electronic Structure." Journal of the American Chemical Society 127:9201-06.
  • ---. 2005, "Memory-Constrained Communication Minimization for a Class of Array Computations." in Languages and Compilers for Parallel Computing, pp. 1-15.
  • Cuan, A, et al. 2005. "Dft-Quantum Chemical Study of the Hzsm-5-Cyclohexene Interaction Pathways." Journal of Molecular Catalysis A: Chemical 236:194-205.
  • Dabkowska, I, M Gutowski, and J Rak. 2005. "Interaction with Glycine Increases Stability of a Mutagenic Tautomer of Uracil. A Density Functional Theory Study." Journal of the American Chemical Society 127:2238-48.
  • de Jong, WA, et al. 2005. "Complexation of the Carbonate, Nitrate, and Acetate Anions with the Uranyl Dication: Density Functional Studies with Relativistic Effective Core Potentials." The Journal of Physical Chemistry A 109:11568-77.
  • de Jong, WA, and K Kowalski. 2005. "Achieving Sustained Teraflop Performance with the Nwchem Coupled Cluster Module." in Abstracts of Papers of the American Chemical Society, Vol 230, pp. 68-COMP. American Chemical Society.
  • De Luca, G, E Tocci, and E Drioli. 2005. "Quantum and Molecular Mechanics Calculations on Modified Silica Nano Ring." Journal of Molecular Structure 739:163-72.
  • Deng, J, et al. 2005. "Dynamic Receptor-Based Pharmacophore Model Development and Its Application in Designing Novel Hiv-1 Integrase Inhibitors." Journal of Medicinal Chemistry 48:1496-505.
  • Dixon, DA, et al. 2005. "Heats of Formation of Xenon Fluorides and the Fluxionality of Xef6 from High Level Electronic Structure Calculations." Journal of the American Chemical Society 127:8627-34.
  • ---. 2005. "Methyl Cation Affinities of Rare Gases and Nitrogen and the Heat of Formation of Diazomethane." The Journal of Physical Chemistry A 109:4073-80.
  • Dixon, DA, and JL Gole. 2005. "Time-Dependent Density Functional Theory Predictions of the Vertical Excitation Energies of Silanones as Models for the Excitation Process in Porous Silicon." The Journal of Physical Chemistry B 109:14830-35.
  • Drummond, LA, et al. 2005, "A Survey of High-Quality Computational Libraries and Their Impact in Science and Engineering Applications." in High Performance Computing for Computational Science - Vecpar 2004, pp. 37-50.
  • Dutton, AS, et al. 2005, "Quantum Mechanical Determinations of Reaction Mechanisms, Acid Base, and Redox Properties of Nitrogen Oxides and Their Donors." in Methods in Enzymology, Vol Volume 396, pp. 26-44. Academic Press.
  • ElSohly, AM, et al. 2005. "Computational and Esr Studies of Electron Attachment to Decafluorocyclopentane, Octafluorocyclobutane, and Hexafluorocyclopropane: Electron Affinities of the Molecules and the Structures of Their Stable Negative Ions as Determined from 13c and 19f Hyperfine Coupling Constants." Journal of the American Chemical Society 127:10573-83.
  • Fu, Y-J, et al. 2005. "Electronic Structure and Intrinsic Redox Properties of [2fe-2s]+ Clusters with Tri- and Tetracoordinate Iron Sites." Inorganic Chemistry 44:1202-04.
  • Fuentes-Cabrera, M, BG Sumpter, and JC Wells. 2005. "Size-Expanded DNA Bases: An Ab Initio Study of Their Structural and Electronic Properties." The Journal of Physical Chemistry B 109:21135-39.
  • Gao, X, et al. 2005. "Performance Modeling and Optimization of Parallel out-of-Core Tensor Contractions." in Proceedings of the Tenth ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming. ACM, Chicago, IL, USA.
  • Gaponik, PN, et al. 2005. "Crystal Structure and Physical Properties of the New 2d Polymeric Compound Bis(1,5-Diaminotetrazole)Dichlorocopper(Ii)." Inorganica Chimica Acta 358:2549-57.
  • Garza, J, J-Z Ramirez, and R Vargas. 2005. "Role of Hartree-Fock and Kohn-Sham Orbitals in the Basis Set Superposition Error for Systems Linked by Hydrogen Bonds." The Journal of Physical Chemistry A 109:643-51.
  • Gerber, RB, et al. 2005, "First-Principles Calculations of Anharmonic Vibrational Spectroscopy of Large Molecules." in Theory and Applications of Computational Chemistry, pp. 165-94. Elsevier, Amsterdam.
  • Gonzales, JM, WD Allen, and HF Schaefer. 2005. "Model Identity Sn2 Reactions Ch3x + X- (X = F, Cl, Cn, Oh, Sh, Nh2, Ph2): Marcus Theory Analyzed." The Journal of Physical Chemistry A 109:10613-28.
  • Gonzalez-Rivas, N, and A Cedillo. 2005. "Performance of Density Functional Theory Methods to Describe Intramolecular Hydrogen Shifts." Journal of Chemical Sciences 117:555-60.
  • Gordon, MS, et al. 2005, "Advances in Electronic Structure Theory: Gamess a Decade Later." in Theory and Applications of Computational Chemistry, pp. 1167-89. Elsevier, Amsterdam.
  • Green, ME. 2005. "A Possible Role for Phosphate in Complexing the Arginines of S4 in Voltage Gated Channels." Journal of Theoretical Biology 233:337-41.
  • Gribov, EN, G Sastre, and A Corma. 2005. "Influence of Pore Dimension and Sorption Configuration on the Heat of Sorption of Hexane on Monodimensional Siliceous Zeolites." The Journal of Physical Chemistry B 109:23794-803.
  • Gurin, V. 2005, "Small Metal Clusters: Ab Initio Calculated Bare Clusters and Models within Fullerene Cages." in Frontiers of Multifunctional Integrated Nanosystems, pp. 31-38.
  • Gutierrez, F, et al. 2005. "Theoretical Study of Ln(Iii) Complexes with Polyaza-Aromatic Ligands: Geometries of [Lnl(H2o)N]3+ Complexes and Successes and Failures of Td-Dft." The Journal of Physical Chemistry A 109:4325-30.
  • ---. 2005. "Absorption and Solvatochromic Properties of 2-Methylisoindolin-1-One and Related Compounds: Interplay between Theory and Experiments." New Journal of Chemistry 29:570-78.
  • Gutowski, KE, et al. 2005. "Prediction of the Formation and Stabilities of Energetic Salts and Ionic Liquids Based on Ab Initio Electronic Structure Calculations." The Journal of Physical Chemistry B 109:23196-208.
  • Hamad, S, et al. 2005. "Structure and Stability of Small Tio2 Nanoparticles." The Journal of Physical Chemistry B 109:15741-48.
  • ---. 2005. "Valence and Dipole-Bound Anions of the Most Stable Tautomers of Guanine." Journal of the American Chemical Society 127:699-706.
  • Haranczyk, M, J Rak, and M Gutowski. 2005. "Stabilization of Very Rare Tautomers of 1-Methylcytosine by an Excess Electron." The Journal of Physical Chemistry A 109:11495-503.
  • Haranczyk, M, et al. 2005. "Intermolecular Proton Transfer in Anionic Complexes of Uracil with Alcohols." The Journal of Physical Chemistry B 109:13383-91.
  • Hay, BP, TK Firman, and BA Moyer. 2005. "Structural Design Criteria for Anion Hosts: Strategies for Achieving Anion Shape Recognition through the Complementary Placement of Urea Donor Groups." Journal of the American Chemical Society 127:1810-19.
  • Hay, BP, et al. 2005. "Search for Improved Host Architectures: Application of De Novo Structure-Based Design and High-Throughput Screening Methods to Identify Optimal Building Blocks for Multidentate Ethers." Journal of the American Chemical Society 127:17043-53.
  • Herrmann, KA, VH Wysocki, and ER Vorpagel. 2005. "Computational Investigation and Hydrogen/Deuterium Exchange of the Fixed Charge Derivative Tris(2,4,6-Trimethoxyphenyl) Phosphonium: Implications for the Aspartic Acid Cleavage Mechanism." Journal of the American Society for Mass Spectrometry 16:1067-80.
  • Jasper, AW, NE Schultz, and DG Truhlar. 2005. "Analytic Potential Energy Functions for Simulating Aluminum Nanoparticles." The Journal of Physical Chemistry B 109:3915-20.
  • Jun, X, and X-J Yang. 2005, "A Data Transformations Based Approach for Optimizing Memory and Cache Locality on Distributed Memory Multiprocessors." in Advanced Parallel Processing Technologies, pp. 3-12.
  • Kiran, B, et al. 2005. "Planar-to-Tubular Structural Transition in Boron Clusters: B20 as the Embryo of Single-Walled Boron Nanotubes." Proceedings of the National Academy of Sciences of the United States of America 102:961-64.
  • ---. 2005, "Efficient Layout Transformation for Disk-Based Multidimensional Arrays." in High Performance Computing - Hipc 2004, pp. 386-98.
  • Krishnamoorthy, S, J Nieplocha, and P Sadayappan. 2005, "Data and Computation Abstractions for Dynamic and Irregular Computations." in High Performance Computing - Hipc 2005, pp. 258-69.
  • Krishnan, M, et al. 2005. "Multilevel Parallelism in Computational Chemistry Using Common Component Architecture and Global Arrays." in Supercomputing, 2005. Proceedings of the ACM/IEEE SC 2005 Conference, pp. 23-23.
  • Lagano, A. 2005, "Towards a Grid Based Universal Molecular Simulator." in Theory of Chemical Reaction Dynamics, pp. 363-80.
  • Lee, K, et al. 2005. "157 Nm Pellicles (Thin Films) for Photolithography: Mechanistic Investigation of the Vuv and Uv-C Photolysis of Fluorocarbons." Journal of the American Chemical Society 127:8320-27.
  • Liu, S. 2005. "Dynamic Behavior of Chemical Reactivity Indices in Density Functional Theory: A Bohn-Oppenheimer Quantum Molecular Dynamics Study." Journal of Chemical Sciences 117:477-83.
  • Lua, Y-Y, et al. 2005. "First Reaction of a Bare Silicon Surface with Acid Chlorides and a One-Step Preparation of Acid Chloride Terminated Monolayers on Scribed Silicon." Langmuir 21:2093-97.
  • Lyon, JT, and L Andrews. 2005. "Formation and Characterization of Thorium Methylidene Ch2 Thhx Complexes." Inorganic Chemistry 44:8610-16.
  • Ming Wang, G, et al. 2005. "Density Functional Study of Aun (N = 3-5) Clusters on Relaxed Graphite Surfaces." Surface Science 576:107-15.
  • Morozov, AV, et al. 2005, "Potential Functions for Hydrogen Bonds in Protein Structure Prediction and Design." in Advances in Protein Chemistry, Vol Volume 72, pp. 1-38. Academic Press.
  • Nagy, G, LD Gelb, and AV Walker. 2005. "An Investigation of Enhanced Secondary Ion Emission under Aun+ (N = 1-7) Bombardment." Journal of the American Society for Mass Spectrometry 16:733-42.
  • Nakano, H, et al. 2005, "Recent Advances in Ab Initio, Density Functional Theory, and Relativistic Electronic Structure Theory." in Theory and Applications of Computational Chemistry, pp. 507-57. Elsevier, Amsterdam.
  • Nielsen, IMB, and MD Allendorf. 2005. "High-Level Ab Initio Thermochemical Data for Halides of Chromium, Manganese, and Iron." The Journal of Physical Chemistry A 109:928-33.
  • Nieplocha, J, et al. 2005. "Exploiting Processor Groups to Extend Scalability of the Ga Shared Memory Programming Model." in Proceedings of the 2nd Conference on Computing Frontiers. ACM, Ischia, Italy.
  • Nieplocha, J, T Vinod, and E Apra. 2005. "An Evaluation of Two Implementation Strategies for Optimizing One-Sided Atomic Reduction." in Parallel and Distributed Processing Symposium, 2005. Proceedings. 19th IEEE International, pp. 7.
  • Ottonello, G, and M Vetuschi Zuccolini. 2005. "Ab Initio Thermochemistry of Some Geochemically Relevant Molecules in the System Cr-O-H-Cl." Geochimica et Cosmochimica Acta 69:3505-18.
  • Ottonello, G, and MV Zuccolini. 2005. "Ab-Initio Structure, Energy and Stable Cr Isotopes Equilibrium Fractionation of Some Geochemically Relevant H-O-Cr-Cl Complexes." Geochimica et Cosmochimica Acta 69:851-74.
  • Patchkovskii, S, et al. 2005. "Graphene Nanostructures as Tunable Storage Media for Molecular Hydrogen." Proceedings of the National Academy of Sciences of the United States of America 102:10439-44.
  • Perdew, JP, et al. 2005. "Prescription for the Design and Selection of Density Functional Approximations: More Constraint Satisfaction with Fewer Fits." Journal of Chemical Physics 123:9.
  • Platonov, MO, et al. 2005. "To What Extent Can Methyl Derivatives Be Regarded as Stabilized Tautomers of Xanthine?" Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 62:112-14.
  • Pollack, L, et al. 2005. "Thermodynamic Properties of the C5, C6, and C8 N-Alkanes from Ab Initio Electronic Structure Theory." The Journal of Physical Chemistry A 109:6934-38.
  • Reingold, JA, et al. 2005. "Chemical and Electrochemical Reduction of Polyarene Manganese Tricarbonyl Cations: Hapticity Changes and Generation of Syn- and Anti-Facial Bimetallic ?4,?6-Naphthalene Complexes." Journal of the American Chemical Society 127:11146-58.
  • Reyes, S, A Nio, and C Mu?oz-Caro. 2005. "Customizing Clustering Computing for a Computational Chemistry Environment. The Case of the Dbo-83 Nicotinic Analgesic." Journal of Molecular Structure: Theochem 727:41-48.
  • Salcedo, R, et al. 2005. "Theoretical Analysis of the Fluxional Behaviour of Cyclooctatetraene Ru and Ni Complexes." Journal of Molecular Structure: Theochem 732:113-18.
  • Sastre, G, et al. 2005. "Searching Organic Structure Directing Agents for the Synthesis of Specific Zeolitic Structures: An Experimentally Tested Computational Study." Chemistry of Materials 17:545-52.
  • Sastre, G, and JD Gale. 2005. "Derivation of an Interatomic Potential for Fluoride-Containing Microporous Silicates and Germanates." Chemistry of Materials 17:730-40.
  • Schultz, NE, and DG Truhlar. 2005. "New Effective Core Method (Effective Core Potential and Valence Basis Set) for Al Clusters and Nanoparticles and Heteronuclear Al-Containing Molecules." Journal of Chemical Theory and Computation 1:41-53.
  • ---. 2005. "Density Functional Study of the Chemisorption of O2 on the Armchair Surface of Graphite." Proceedings of the Combustion Institute 30:2141-49.
  • ---. 2005. "Density Functional Study of the Reaction of Carbon Surface Oxides: The Behavior of Ketones." The Journal of Physical Chemistry A 109:3438-47.
  • Shen, Y, and JJ BelBruno. 2005. "Studies of Neutral and Ionic Cuar and Cukr Van Der Waals Complexes." The Journal of Physical Chemistry A 109:10077-83.
  • Shepler, BC, NB Balabanov, and KA Peterson. 2005. "Ab Initio Thermochemistry Involving Heavy Atoms: An Investigation of the Reactions Hg + Ix (X = I, Br, Cl, O)." The Journal of Physical Chemistry A 109:10363-72.
  • Shishkina, S, et al. 2005. "Molecular and Crystal Structure of N-[2h-1,4-Benzoxazin-3(4h)-Ylidene]-Cyclohexane Aminium Chloride." Journal of Structural Chemistry 46:191-94.
  • Shkolnikova, N, et al. 2005. "Relationship between the Temperature Dependence of the Induced Helical Pitch and the Anisometry of Molecules of Chiral Dopants." Crystallography Reports 50:1005-11.
  • Shor, E, et al. 2005. "Correlation between Structure and Spectral Characteristics of Rhodium(I) Chelate Dicarbonyl Complexes and Their Electron." Journal of Structural Chemistry 46:220-29.
  • Staritzbichler, R, W Gu, and V Helms. 2005. "Are Solvation Free Energies of Homogeneous Helical Peptides Additive?" The Journal of Physical Chemistry B 109:19000-07.
  • Tarmyshov, KB, and F Muller-Plathe. 2005. "Parallelizing a Molecular Dynamics Algorithm on a Multiprocessor Workstation Using Openmp." Journal of Chemical Information and Modeling 45:1943-52.
  • Tsai, P, et al. 2005. "Is There Stereoselectivity in Spin Trapping Superoxide by 5-Tert-Butoxycarbonyl-5-Methyl-1-Pyrroline N-Oxide? The Journal of Organic Chemistry 70:7093-97.
  • Vaiana, AC, et al. 2005. "Afmm: A Molecular Mechanics Force Field Vibrational Parametrization Program." Computer Physics Communications 167:34-42.
  • Vargas, R, J Garza, and A Cedillo. 2005. "Koopmans-Like Approximation in the Kohn-Sham Method and the Impact of the Frozen Core Approximation on the Computation of the Reactivity Parameters of the Density Functional Theory." The Journal of Physical Chemistry A 109:8880-92.
  • ---. 2005. "Reply to Comment on "Strength of the N-H??Oc Bonds in Formamide and N-Methylacetamide Dimers"." The Journal of Physical Chemistry A 109:6991-92.
  • Wang, H, et al. 2005. "Vibrational and Electronic Absorption Spectroscopy of Dibenzo[B,Def]Chrysene and Its Ions." The Journal of Physical Chemistry A 109:9737-46.
  • Wang, J, and WL Hase. 2005. "Intermolecular Potential to Represent Collisions of Protonated Peptide Ions with Fluorinated Alkane Surfaces." The Journal of Physical Chemistry B 109:8320-24.
  • Wang, L-L, and DD Johnson. 2005. "Removing Critical Errors for Dft Applications to Transition-Metal Nanoclusters: Correct Ground-State Structures of Ru Clusters." The Journal of Physical Chemistry B 109:23113-17.
  • ---. 2005. "Electronic Structure of the Hydroxo and Methoxo Oxometalate Anions Mo3(Oh)- and Mo3(Och3)- (M = Cr, Mo, and W)." The Journal of Physical Chemistry A 109:11771-80.
  • Weldon, AJ, TL Vickrey, and GS Tschumper. 2005. "Intrinsic Conformational Preferences of Substituted Cyclohexanes and Tetrahydropyrans Evaluated at the Ccsd(T) Complete Basis Set Limit: Implications for the Anomeric Effect." The Journal of Physical Chemistry A 109:11073-79.
  • Wladyslawski, M, et al. 2005, "Analytical Energy Gradients for Excited-State Coupled-Cluster Methods: Automated Algebraic Derivation of First Derivatives for Equation-of-Motion Coupled-Cluster and Similarity Transformed Equation-of-Motion Coupled-Cluster Theories." in Advances in Quantum Chemistry, Vol Volume 49, pp. 1-101. Academic Press.
  • Xantheas, S. 2005, "Interaction Potentials for Water from Accurate Cluster Calculations." in Intermolecular Forces and Clusters Ii, pp. 119-48.
  • Xantheas, SS, W Roth, and I Fischer. 2005. "Competition between Van Der Waals and Hydrogen Bonding Interactions: Structure of the Trans-1-Naphthol/N2 Cluster." The Journal of Physical Chemistry A 109:9584-89.
  • Yang, R, et al. 2005. "Loop Conformation and Dynamics of the Escherichia Coli Hppk Apo-Enzyme and Its Binary Complex with Mgatp." Biophysical Journal 89:95-106.
  • Yoshimoto, K, P Kovatch, and P Andrews. 2005, "Co-Scheduling with User-Settable Reservations. in Job Scheduling Strategies for Parallel Processing, pp. 146-56.
  • Yue, L, et al. 2005. "The Conserved Residue Phe273(282) of Ppar[Alpha]([Gamma]), Beyond the Ligand-Binding Site, Functions in Binding Affinity through Solvation Effect." Biochimie 87:539-50.
  • Zaragoza, IP, LA Garcia-Serrano, and R Santamaria. 2005. "Selectivity of a Model Zeolite Ring over Hydrocarbons with Different Symmetry, Travelling with Different Orientations and Speeds." The Journal of Physical Chemistry B 109:705-10.
  • Zhai, H-J, et al. 2005. "Electronic and Structural Evolution and Chemical Bonding in Ditungsten Oxide Clusters: W2on- and W2on (N = 1-6)." The Journal of Physical Chemistry A 109:6019-30.
  • ---. 2005. "Photoelectron Spectroscopy of Doubly and Singly Charged Group Vib Dimetalate Anions: M2o72-, Mm?O72-, and M2o7- (M, M? = Cr, Mo, W)." The Journal of Physical Chemistry A 109:10512-20.
  • ---. 2005. "Unique Co Chemisorption Properties of Gold Hexamer: Au6(Co)N- (N = 0-3)." Journal of the American Chemical Society 127:12098-106.
  • Zhechkov, L, et al. 2005. "An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding." Journal of Chemical Theory and Computation 1:841-47.

2004

  • Agbonkonkon, N, et al. 2004. "Prediction of Gas-Phase Reduced Ion Mobility Constants (K0)." Analytical Chemistry 76:5223-29.
  • Andrews, L, et al. 2004. "Noble Gas-Uranium Coordination and Intersystem Crossing for the Cuo(Ne)X(Ng)N(Ng=Ar, Kr, Xe) Complexes in Solid Neon." New Journal of Chemistry 28:289-94.
  • Autrey, T, et al. 2004. "Thermochemistry of Aqueous Hydroxyl Radical from Advances in Photoacoustic Calorimetry and Ab Initio Continuum Solvation Theory." Journal of the American Chemical Society 126:3680-81.
  • Banisaukas, J, et al. 2004. "Vibrational and Electronic Absorption Spectroscopy of 2,3-Benzofluorene and Its Cation." The Journal of Physical Chemistry A 108:3713-22.
  • Blasco, T, et al. 2004. "Synthesis, Characterization, and Framework Heteroatom Localization in Itq-21." Journal of the American Chemical Society 126:13414-23.
  • Bui, JM, K Tai, and JA McCammon. 2004. "Acetylcholinesterase: Enhanced Fluctuations and Alternative Routes to the Active Site in the Complex with Fasciculin-2." Journal of the American Chemical Society 126:7198-205.
  • Bylaska, EJ, et al. 2004. "The Energetics of the Hydrogenolysis, Dehydrohalogenation, and Hydrolysis of 4,4'-Dichloro-Diphenyl-Trichloroethane from Ab Initio Electronic Structure Theory." The Journal of Physical Chemistry A 108:5883-93.
  • Byun, S-W, et al. 2004, "Workflow-Based Grid Portal for Quantum Mechanics." in Grid and Cooperative Computing - Gcc 2004 Workshops, pp. 625-32.
  • Cantn, A, et al. 2004, "A New Synthesis Route of the Tridirectional 12 Ring Channel Zeolite Itq-7." in Studies in Surface Science and Catalysis, Vol Volume 154, Part 1, pp. 481-88. Elsevier.
  • Ciriaco, F, et al. 2004. "First Principle Study of Processes Modifying the Conductivity of Substoichiometric Sno2 Based Materials Upon Adsorption of Co from Atmosphere." Chemical Physics 303:55-61.
  • Clavaguera-Sarrio, C, et al. 2004. "Calculation of Harmonic and Anharmonic Vibrational Wavenumbers for Triatomic Uranium Compounds Xuy." Chemical Physics 302:1-11.
  • Dabkowska, I, et al. 2004. "Barrier-Free Proton Transfer in Anionic Complex of Thymine with Glycine." Physical Chemistry Chemical Physics 6:4351-57.
  • De La Luz, V, and M Kandemir. 2004. "Array Regrouping and Its Use in Compiling Data-Intensive, Embedded Applications." Computers, IEEE Transactions on 53:1-19.
  • Ding, C, and Y He. 2004. "Integrating Program Component Executables on Distributed Memory Architectures Via Mph." in Parallel and Distributed Processing Symposium, 2004. Proceedings. 18th International, pp. 47.
  • Franz, JA, et al. 2004. "Activation of the Sulfhydryl Group by Mo Centers: Kinetics of Reaction of Benzyl Radical with a Binuclear Mo(?-Sh)Mo Complex and with Arene and Alkane Thiols." Journal of the American Chemical Society 126:6680-91.
  • Friesner, RA. 2004. "Combined Quantum and Molecular Mechanics (Qm/Mm)." Drug Discovery Today: Technologies 1:253-60.
  • Gdanitz, RJ, et al. 2004. "Very Large Scale Computations of the Free Energies of Eight Low-Lying Structures of Arginine in the Gas Phase." The Journal of Physical Chemistry A 108:515-18.
  • Giachetti, A, et al. 2004. "Modeling the Backbone Dynamics of Reduced and Oxidized Solvated Rat Microsomal Cytochrome B5." Biophysical Journal 87:498-512.
  • Gu, W, SJ Rahi, and V Helms. 2004. "Solvation Free Energies and Transfer Free Energies for Amino Acids from Hydrophobic Solution to Water Solution from a Very Simple Residue Model." The Journal of Physical Chemistry B 108:5806-14.
  • Haranczyk, M, et al. 2004. "Excess Electron Attachment Induces Barrier-Free Proton Transfer in Anionic Complexes of Thymine and Uracil with Formic Acid." The Journal of Physical Chemistry B 108:6919-21.
  • Hay, BP, et al. 2004. "Structural Criteria for the Rational Design of Selective Ligands: Convergent Hydrogen Bonding Sites for the Nitrate Anion." Journal of the American Chemical Society 126:7925-34.
  • Janz, K, and S Owen. 2004. "Organizationally Supporting Innovation in Technology-Enhanced Instruction and Research." in Proceedings of the 32nd Annual ACM SIGUCCS Conference on User Services. ACM, Baltimore, MD, USA.
  • Kenny, JP, et al. 2004. "Component-Based Integration of Chemistry and Optimization Software." Journal of Computational Chemistry 25:1717-25.
  • Less, GB, JW Kampf, and PG Rasmussen. 2004. "4-Cyanoimidazolate: A New Pseudo-Cyanide?" Inorganic Chemistry 43:4897-902.
  • Liang, B, et al. 2004. "On the Noble-Gas-Induced Intersystem Crossing for the Cuo Molecule: Experimental and Theoretical Investigations of Cuo(Ng)N (Ng = Ar, Kr, Xe; N = 1, 2, 3, 4) Complexes in Solid Neon." Inorganic Chemistry 43:882-94.
  • Lipanov, AM, NV Khokhryakov, and VI Kodolov. 2004. "Mathematical Modeling of Octogen Destruction." Doklady Physical Chemistry 398:219-22.
  • Lugo, A, J Fischer, and DB Lawson. 2004. "Titanacyclobutadiene: Structure, Properties, and Relative Stability." Journal of Molecular Structure: Theochem 674:139-46.
  • ---. 2004. "Rotational Profiles of Molecular Absorption Bands in Astrophysically Relevant Conditions: Ab-Initio Approach." Computational Materials Science 30:92-97.
  • Matulis, VE, OA Ivashkevich, and VS Gurin. 2004. "Dft Study of Electronic Structure and Geometry of Anionic Copper Clusters." Journal of Molecular Structure: Theochem 681:169-76.
  • Miehr, R, et al. 2004. "Diversity of Contaminant Reduction Reactions by Zerovalent Iron: Role of the Reductate." Environmental Science & Technology 38:139-47.
  • ---. 2004. "Large Scale Mp2 Calculations with Fragment Molecular Orbital Scheme." Chemical Physics Letters 396:473-79.
  • ---. 2004. "Close Agreement between the Orientation Dependence of Hydrogen Bonds Observed in Protein Structures and Quantum Mechanical Calculations." Proceedings of the National Academy of Sciences of the United States of America 101:6946-51.
  • ---. 2004. "Comparison of Quantum Mechanics and Molecular Mechanics Dimerization Energy Landscapes for Pairs of Ring-Containing Amino Acids in Proteins." The Journal of Physical Chemistry B 108:8489-96.
  • ---. 2004. "Mechanistic Insight into the Symmetric Fission of [4fe-4s] Analogue Complexes and Implications for Cluster Conversions in Iron-Sulfur Proteins." The Journal of Physical Chemistry A 108:6750-57.
  • Olkhova, E, et al. 2004. "Dynamic Water Networks in Cytochrome C Oxidase from Paracoccus Denitrificans Investigated by Molecular Dynamics Simulations." Biophysical Journal 86:1873-89.
  • Park, C, et al. 2004. "In Situ Poling and Imidization of Amorphous Piezoelectric Polyimides." Polymer 45:5417-25.
  • Pontes, RM, BC Fiorin, and EA Basso. 2004. "Understanding the Conformational Behavior of ?-Haloacetaldehydes: Orbital Interactions Versus Steric Repulsion." Chemical Physics Letters 395:205-09.
  • Rochefort, A, and A Beausoleil. 2004. "Formation of ?-Coupled Organic Wire on the Si(0 0 1)[2 ? 1] Surface." Chemical Physics Letters 400:347-52.
  • Rosch, N, et al. 2004, "Chapter 11 Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory: Efficient Methods for Molecules and Materials." in Theoretical and Computational Chemistry, Vol Volume 14, pp. 656-722. Elsevier.
  • Rosso, KM, DMA Smith, and M Dupuis. 2004. "Aspects of Aqueous Iron and Manganese (Ii/Iii) Self-Exchange Electron Transfer Reactions." The Journal of Physical Chemistry A 108:5242-48.
  • Rosso, KM, et al. 2004. "Self-Exchange Electron Transfer Kinetics and Reduction Potentials for Anthraquinone Disulfonate." The Journal of Physical Chemistry A 108:3292-303.
  • Rustad, JR, JS Loring, and WH Casey. 2004. "Oxygen-Exchange Pathways in Aluminum Polyoxocations." Geochimica et Cosmochimica Acta 68:3011-17.
  • Spoto, G, et al. 2004. "Carbon Monoxide Mgo from Dispersed Solids to Single Crystals: A Review and New Advances." Progress in Surface Science 76:71-146.
  • Stack, AG, et al. 2004. "The Growth Morphology of the {100} Surface of Kdp (Archerite) on the Molecular Scale." The Journal of Physical Chemistry B 108:18284-90.
  • Steckel, JA, and KD Jordan. 2004, "Theoretical Methods for Modeling Chemical Processes on Semiconductor Surfaces." in Computational Materials Chemistry, pp. 246-65.
  • Sup Lee, Y, and S Peter. 2004, "Chapter 6 Two-Component Relativistic Effective Core Potential Calculations for Molecules." in Theoretical and Computational Chemistry, Vol Volume 14, pp. 352-416. Elsevier.
  • Swart, M, C Fonseca Guerra, and FM Bickelhaupt. 2004. "Hydrogen Bonds of Rna Are Stronger Than Those of DNA, but Nmr Monitors Only Presence of Methyl Substituent in Uracil/Thymine." Journal of the American Chemical Society 126:16718-19.
  • van Mourik, T. 2004. "The Shape of Neurotransmitters in the Gas Phase: A Theoretical Study of Adrenaline, Pseudoadrenaline, and Hydrated Adrenaline." Physical Chemistry Chemical Physics 6:2827-37.
  • Vlasov, AV, et al. 2004. "Low-Temperature Biligand Complexes of Europium and Samarium with Mesogenic Alkylcyanobiphenyls." Journal of Structural Chemistry 45:382-87.
  • Voitenko, ZV, et al. 2004. "The Structure of Cyanine Dyes of Tetrazoloisoindole Row. 1. Bis-(1-Methyltetrazolo[5,1-a]Isoindole-5)Monomethyncyanine Perchlorate." Journal of Molecular Structure 707:193-98.
  • Voronin, EF, et al. 2004. "Interaction of Poly(Ethylene Oxide) with Fumed Silica." Journal of Colloid and Interface Science 279:326-40.
  • Yang, X, et al. 2004. "Solvation of the Azide Anion (N3-) in Water Clusters and Aqueous Interfaces: A Combined Investigation by Photoelectron Spectroscopy, Density Functional Calculations, and Molecular Dynamics Simulations." The Journal of Physical Chemistry A 108:7820-26.
  • ---. 2004. Direct Measurement of the Hydrogen-Bonding Effect on the Intrinsic Redox Potentials of [4fe-4s] Cubane Complexes." Journal of the American Chemical Society 126:15790-94.
  • ---. 2004. "Direct Experimental Observation of the Low Ionization Potentials of Guanine in Free Oligonucleotides by Using Photoelectron Spectroscopy." Proceedings of the National Academy of Sciences of the United States of America 101:17588-92.
  • ---. 2004. "Photoelectron Spectroscopy of Free Polyoxoanions Mo6o192- and W6o192- in the Gas Phase." The Journal of Physical Chemistry A 108:10089-93.
  • ---. 2004. "Hydration of the Fluoride Anion: Structures and Absolute Hydration Free Energy from First-Principles Electronic Structure Calculations." The Journal of Physical Chemistry A 108:2020-29.

2003

  • ---. 2003. "Using Effective Group Potential Methodology for Predicting Organometallic Complex Properties." Journal of the American Chemical Society 125:11051-61.
  • Alvarez-Bercedo, P, et al. 2003. "Synthesis and Structure of [{Sn(?-Pcy)}3(Na?Pmdeta)2], Containing an Electron-Deficient [{Sn(?-Pcy)}3]2- Dianion." Chemical Communications:1288-89.
  • Apra, E, et al. 2003. "Nwchem for Materials Science." Computational Materials Science 28:209-21.
  • Apra, E, and A Fortunelli. 2003. "Density-Functional Calculations on Platinum Nanoclusters: Pt13, Pt38, and Pt55." The Journal of Physical Chemistry A 107:2934-42.
  • Bencini, A, et al. 2003. "Magnetic Exchange Interaction between Paramagnetic Transition Metal Ions and Radical Ligands. A 9,10-Dioxophenanthrenesemiquinonato Adduct of a Nickel(Ii)-Tetraazamacrocycle Complex and Dft Description." Dalton Transactions:1701-06.
  • Brinkmann, NR, et al. 2003. "An Alternative Mechanism for the Dimerization of Formic Acid." The Journal of Physical Chemistry A 107:10208-16.
  • Bui, JM, RH Henchman, and JA McCammon. 2003. "The Dynamics of Ligand Barrier Crossing inside the Acetylcholinesterase Gorge." Biophysical Journal 85:2267-72.
  • Bursten, BE, ML Drummond, and J Li. 2003. "Spiers Memorial Lecturethe Quantum Chemistry of D- and F-Element Complexes: From an Approximate Existence to Functional Happiness." Faraday Discussions 124:1-24.
  • Camaioni, DM, M Dupuis, and J Bentley. 2003. "Theoretical Characterization of Oxoanion, Xomn-, Solvation." The Journal of Physical Chemistry A 107:5778-88.
  • Chen, Y, et al. 2003. "Probing Single-Molecule T4 Lysozyme Conformational Dynamics by Intramolecular Fluorescence Energy Transfer." The Journal of Physical Chemistry B 107:7947-56.
  • Choi, YJ, and YS Lee. 2003. "Spin-Orbit Density Functional Theory Calculations for Heavy Metal Monohydrides." Journal of Chemical Physics 119:2014-19.
  • ---. 2003. "Global Communication Optimization for Tensor Contraction Expressions under Memory Constraints." in Parallel and Distributed Processing Symposium, 2003. Proceedings. International, pp. 8.
  • Cvetanovic, Z. 2003. "Performance Analysis of the Alpha 21364-Based Hp Gs1280 Multiprocessor." in Computer Architecture, 2003. Proceedings. 30th Annual International Symposium on, pp. 218-28.
  • de Groot, BL, et al. 2003. "The Mechanism of Proton Exclusion in the Aquaporin-1 Water Channel." Journal of Molecular Biology 333:279-93.
  • Doerksen, RJ, et al. 2003. "Novel Conformationally-Constrained -Peptides Characterized by 1h Nmr Chemical Shifts." Chemical Communications:2534-35.
  • ---. 2003. "A Nonparametrized Ab Initio Determination of the Heat of Formation of Hydroxylamine, Nh2oh." The Journal of Physical Chemistry A 107:10419-27.
  • ---. 2003. "Theoretical and Electrochemical Study of the Quinone-Benzoic Acid Adduct Linked by Hydrogen Bonds." The Journal of Physical Chemistry A 107:11161-68.
  • Gomez, M, et al. 2003. "The Association of Neutral Systems Linked by Hydrogen Bond Interactions: A Quantitative Electrochemical Approach." Electrochemistry Communications 5:12-15.
  • Gorelsky, SI, JA McCleverty, and TJ Meyer. 2003, "Software for Computational Chemistry." in Comprehensive Coordination Chemistry Ii, pp. 687-89. Pergamon, Oxford.
  • Hektor, A, et al. 2003. "Molecular Dynamics Simulation of the Effect of a Side Chain on the Dynamics of the Amorphous Lipf6-Peo System." Journal of Materials Chemistry 13:214-18.
  • Hirata, S. 2003. "Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories." The Journal of Physical Chemistry A 107:9887-97.
  • Hirata, S, et al. 2003. "Time-Dependent Density Functional Study of the Electronic Excited States of Polycyclic Aromatic Hydrocarbon Radical Ions." The Journal of Physical Chemistry A 107:4940-51.
  • ---. 2003. "A New, Self-Contained Asymptotic Correction Scheme to Exchange-Correlation Potentials for Time-Dependent Density Functional Theory." The Journal of Physical Chemistry A 107:10154-58.
  • ---. 2003. "A New, Self-Contained Asymptotic Correction Scheme to Exchange-Correlation Potentials for Time-Dependent Density Functional Theory." The Journal of Physical Chemistry A 107:10154-58.
  • Koizumi, H, et al. 2003. "Collision-Induced Dissociation and Theoretical Studies of Ag+(Methanol)N, N = 1- 4." The Journal of Physical Chemistry A 107:2829-38.
  • Krishnamoorthy, S, et al. 2003. "Efficient Parallel out-of-Core Matrix Transposition." in Cluster Computing, 2003. Proceedings. 2003 IEEE International Conference on, pp. 300-07.
  • Leng, DJ Keffer, and PT Cummings. 2003. "Structure and Dynamics of a Benzenedithiol Monolayer on a Au(111) Surface." The Journal of Physical Chemistry B 107:11940-50.
  • ---. 2003. "Dft Study of Electronic Structure and Geometry of Neutral and Anionic Silver Clusters." Journal of Molecular Structure: Theochem 664-665:291-308.
  • Miller, JH, et al. 2003. "8-Oxoguanine Enhances Bending of DNA That Favors Binding to Glycosylases." Journal of the American Chemical Society 125:6331-36.
  • Nieplocha, J, et al. 2003. "One-Sided Communication on Clusters with Myrinet." Cluster Computing 6:115-24.
  • Niu, S, et al. 2003. "Combined Quantum Chemistry and Photoelectron Spectroscopy Study of the Electronic Structure and Reduction Potentials of Rubredoxin Redox Site Analogues." The Journal of Physical Chemistry A 107:2898-907.
  • Palmer, B, J Nieplocha, and E Apra. 2003. "Shared Memory Mirroring for Reducing Communication Overhead on Commodity Networks." in Cluster Computing, 2003. Proceedings. 2003 IEEE International Conference on, pp. 420-28.
  • ---. 2003. "Derivation of an Interatomic Potential for Germanium- and Silicon-Containing Zeolites and Its Application to the Study of the Structures of Octadecasil, Asu-7, and Asu-9 Materials." Chemistry of Materials 15:1788-96.
  • Sastre, G, et al. 2003. "Computational and Experimental Approach to the Role of Structure-Directing Agents in the Synthesis of Zeolites: The Case of Cyclohexyl Alkyl Pyrrolidinium Salts in the Synthesis of ?, Eu-1, Zsm-11, and Zsm-12 Zeolites." The Journal of Physical Chemistry B 107:5432-40.
  • Schuchardt, KL, et al. 2007. "Basis Set Exchange: A Community Database for Computational Sciences." Journal of Chemical Information and Modeling 47:1045-52.
  • Shroll, RM, and TP Straatsma. 2003. "Molecular Basis for Microbial Adhesion to Geochemical Surfaces: Computer Simulation of Pseudomonas Aeruginosa Adhesion to Goethite." Biophysical Journal 84:1765-72.
  • Smith, DMA, et al. 2003. "Characterization of Electronic Structure and Properties of a Bis(Histidine) Heme Model Complex." Journal of the American Chemical Society 125:2711-17.
  • Sugiki, S-i, et al. 2003. "Fragment Molecular Orbital Method with Density Functional Theory and Diis Convergence Acceleration." Chemical Physics Letters 382:611-17.
  • Tulsky, EG, et al. 2003. "Cluster-to-Metal Magnetic Coupling: Synthesis and Characterization of 25-Electron [Re6-Nosnse8(Cn)6] (5-N)- (N = 1, 2) Clusters and {Re6-Nosnse8[Cncu(Me6tren)]6}9+ (N = 0, 1, 2) Assemblies." Journal of the American Chemical Society 125:15543-53.
  • Vaid, TP, AK Lytton-Jean, and BC Barnes. 2003. "Investigations of the 9,10-Diphenylacridyl Radical as an Isostructural Dopant for the Molecular Semiconductor 9,10-Diphenylanthracene." Chemistry of Materials 15:4292-99.
  • ---. 2003. "The Role of the Putative Catalytic Base in the Phosphoryl Transfer Reaction in a Protein Kinase: First-Principles Calculations." Journal of the American Chemical Society 125:9926-27.
  • Wang, X-B, et al. 2003. "Probing the Intrinsic Electronic Structure of the Cubane [4fe-4s] Cluster: Nature's Favorite Cluster for Electron Transfer and Storage." Journal of the American Chemical Society 125:14072-81.
  • Welch, EJ, et al. 2003. "New Routes to Transition Metal-Carbido Species: Synthesis and Characterization of the Carbon-Centered Trigonal Prismatic Clusters [W6ccl18]N- (N = 1, 2, 3)." Journal of the American Chemical Society 125:11464-65.
  • Windus, T, et al. 2003, "Nwchem: New Functionality. in Computational Science - Iccs 2003", pp. 168-77.
  • Windus, TL, et al. 2003. "High Performance Computing with Nwchem." Abstracts of Papers of the American Chemical Society 226:007-COMP.
  • Xie, R-H, GW Bryant, and VH Smith. 2003. "Electronic, Vibrational and Magnetic Properties of a Novel C48n12 Aza-Fullerene." Chemical Physics Letters 368:486-94.
  • Xu, Y, et al. 2003. "How Does Huperzine a Enter and Leave the Binding Gorge of Acetylcholinesterase? Steered Molecular Dynamics Simulations." Journal of the American Chemical Society 125:11340-49.
  • ---. 2003. "The Nature and Absolute Hydration Free Energy of the Solvated Electron in Water." The Journal of Physical Chemistry B 107:4403-17.

2002

  • Batista, ER, and RA Friesner. 2002. "A Self-Consistent Charge-Embedding Methodology for Ab Initio Quantum Chemical Cluster Modeling of Ionic Solids and Surfaces: Application to the (001) Surface of Hematite (?-Fe2o3)." The Journal of Physical Chemistry B 106:8136-41.
  • ---. 2002. "A Performance Optimization Framework for Compilation of Tensor Contraction Expressions into Parallel Programs." in Parallel and Distributed Processing Symposium., Proceedings International, IPDPS 2002, Abstracts and CD-ROM, pp. 106-14.
  • ---. 2002. "A High-Level Approach to Synthesis of High-Performance Codes for Quantum Chemistry." in Proceedings of the 2002 ACM/IEEE conference on Supercomputing. IEEE Computer Society Press, Baltimore, Maryland.
  • Cerruela Garcia, G, I Luque Ruiz, and MA Gomez-Nieto. 2002. "Parallel Algorithms for Graph Cycle Extraction Using the Cyclical Conjunction Operator." Journal of Chemical Information and Computer Sciences 42:1398-406.
  • Cioslowski, J, N Rao, and D Moncrieff. 2002. "Electronic Structures and Energetics of [5,5] and [9,0] Single-Walled Carbon Nanotubes." Journal of the American Chemical Society 124:8485-89.
  • Cociorva, D, et al. 2002. "Space-Time Trade-Off Optimization for a Class of Electronic Structure Calculations." Acm Sigplan Notices 37:177-86.
  • Dabkowska, I, J Rak, and M Gutowski. 2002. "Computational Study of Hydrogen-Bonded Complexes between the Most Stable Tautomers of Glycine and Uracil." The Journal of Physical Chemistry A 106:7423-33.
  • Dixon, DA, et al. 2002. "Decomposition Pathways of Peroxynitrous Acid: Gas-Phase and Solution Energetics." The Journal of Physical Chemistry A 106:3191-96.
  • Ducere, J-M, et al. 2002. "Quadratic Hyperpolarizability of Carbomeric Structures." Chemistry of Materials 14:3332-38.
  • Dunning, TH, et al. 2002. "Promise and Challenge of High-Performance Computing, with Examples from Molecular Modelling." Philosophical Transactions of the Royal Society of London Series a-Mathematical Physical and Engineering Sciences 360:1079-105.
  • Feller, D, and DA Dixon. 2002. "Metal Ion Binding: An Electronic Structure Study of M+(Dimethyl Ether)N, M = Cu, Ag, and Au and (N = 1-4), Complexes." The Journal of Physical Chemistry A 106:5136-43.
  • Gervasio, FL, et al. 2002. "Is the T-Shaped Toluene Dimer a Stable Intermolecular Complex?" The Journal of Physical Chemistry A 106:2945-48.
  • Guest, MF, and P Sherwood. 2002. "Computational Chemistry Applications: Performance on High-End and Commodity-Class Computers." in High Performance Computing Systems and Applications, 2002. Proceedings. 16th Annual International Symposium on, pp. 290-301.
  • Henchman, RH, et al. 2002. "Properties of Water Molecules in the Active Site Gorge of Acetylcholinesterase from Computer Simulation." Biophysical Journal 82:2671-82.
  • Kandaswamy, MA, et al. 2002. "An Experimental Evaluation of I/O Optimizations on Different Applications." Parallel and Distributed Systems, IEEE Transactions on 13:1303-19.
  • Kandemir, M, A Choudhary, and J Ramanujam. 2002. "An I/O-Conscious Tiling Strategy for Disk-Resident Data Sets." The Journal of Supercomputing 21:257-84.
  • Kruse, P, et al. 2002. "Patterning of Vinylferrocene on H-Si(100) Via Self-Directed Growth of Molecular Lines and Stm-Induced Decomposition." Nano Letters 2:807-10.
  • Li, H, et al. 2002. "Models for Deep Hydrodesulfurization of Alkylated Benzothiophenes. Reductive Cleavage of C-S Bonds Mediated by Precoordination of Manganese Tricarbonyl to the Carbocyclic Ring." Organometallics 21:1262-70.
  • McCurdy, PR, WP Hess, and SS Xantheas. 2002. "Nitric Acid-Water Complexes: Theoretical Calculations and Comparison to Experiment." The Journal of Physical Chemistry A 106:7628-35.
  • Panek, J, Z Latajka, and J Lundell. 2002. "Dft Calculations of Hrgx (Rg=Rare Gas; X=Halogen) Molecules." Physical Chemistry Chemical Physics 4:2504-10.
  • Sastre, G, V Fornes, and A Corma. 2002. "On the Preferential Location of Al and Proton Siting in Zeolites: A Computational and Infrared Study." The Journal of Physical Chemistry B 106:701-08.
  • Schuchardt, KL, JD Myers, and EG Stephan. 2002. "A Web-Based Data Architecture for Problem-Solving Environments: Application of Distributed Authoring and Versioning to the Extensible Computational Chemistry Environment." Cluster Computing 5:287-96.
  • Shen, T, et al. 2002. "Molecular Dynamics of Acetylcholinesterase." Accounts of Chemical Research 35:332-40.
  • ---. 2002. "Mechanism of Acetylcholinesterase Inhibition by Fasciculin: A 5-Ns Molecular Dynamics Simulation." Journal of the American Chemical Society 124:6153-61.
  • Ugliengo, P, and A Damin. 2002. "Are Dispersive Forces Relevant for Co Adsorption on the Mgo(0 0 1) Surface?" Chemical Physics Letters 366:683-90.
  • van Mourik, T, and LEV Emson. 2002. "A Theoretical Study of the Conformational Landscape of Serotonin." Physical Chemistry Chemical Physics 4:5863-71.
  • ---. 2002. "Conformational Study of the Alanine Dipeptide at the Mp2 and Dft Levels." The Journal of Physical Chemistry A 106:3213-18.
  • ---. 2002. "First-Principles Determination of the Absolute Hydration Free Energy of the Hydroxide Ion." The Journal of Physical Chemistry A 106:9737-44.
  • Zhan, C-G, et al. 2002. "Theoretical Determination of Chromophores in the Chromogenic Effects of Aromatic Neurotoxicants." Journal of the American Chemical Society 124:2744-52.

2001

  • Borisov, YA, et al. 2001. "A Systematic Study of the Reactions of Oh- with Chlorinated Methanes. 1. Benchmark Studies of the Gas-Phase Reactions." The Journal of Physical Chemistry A 105:7724-36.
  • ---. 2001. "Loop Optimization for a Class of Memory-Constrained Computations." in Proceedings of the 15th international conference on Supercomputing. ACM, Sorrento, Italy.
  • de Jong, WA, RJ Harrison, and DA Dixon. 2001. "Parallel Douglas-Kroll Energy and Gradients in Nwchem: Estimating Scalar Relativistic Effects Using Douglas-Kroll Contracted Basis Sets." Journal of Chemical Physics 114:48-53.
  • Decker, SA, and TR Cundari. 2001. "Dft Study of the Ethylene Hydroformylation Catalytic Cycle Employing a Hrh(Ph3)2(Co) Model Catalyst." Organometallics 20:2827-41.
  • Hay, BP, et al. 2001. "Structural Criteria for the Rational Design of Selective Ligands. 3. Quantitative Structure Stability Relationship for Iron(Iii) Complexation by Tris-Catecholamide Siderophores." Inorganic Chemistry 40:3922-35.
  • Kandemir, M. 2001. "Compiler-Directed Collective-I/O." Parallel and Distributed Systems, IEEE Transactions on 12:1318-31.
  • Kandemir, MT. 2001. "A Compiler Technique for Improving Whole-Program Locality." in Proceedings of the 28th ACM SIGPLAN-SIGACT symposium on Principles of programming languages. ACM, London, United Kingdom.
  • Lins, RD, and TP Straatsma. 2001. "Computer Simulation of the Rough Lipopolysaccharide Membrane of Pseudomonas Aeruginosa." Biophysical Journal 81:1037-46.
  • Lischka, H, et al. 2001. "High-Level Multireference Methods in the Quantum-Chemistry Program System Columbus: Analytic Mr-Cisd and Mr-Aqcc Gradients and Mr-Aqcc-Lrt for Excited States, Guga Spin-Orbit Ci and Parallel Ci Density." Physical Chemistry Chemical Physics 3:664-73.
  • Nieplocha, J, J Jialin, and E Apra. 2001. "One-Sided Communication on the Myrinet-Based Smp Clusters Using the Gm Message-Passing Library." in Parallel and Distributed Processing Symposium., Proceedings 15th International, pp. 1707-16.
  • Niu, S, and MB Hall. 2001. "Modeling the Active Sites in Metalloenzymes 5. The Heterolytic Bond Cleavage of H2 in the [Nife] Hydrogenase of Desulfovibrio Gigas by a Nucleophilic Addition Mechanism." Inorganic Chemistry 40:6201-03.
  • Parthiban, S, G de Oliveira, and JML Martin. 2001. "Benchmark Ab Initio Energy Profiles for the Gas-Phase Sn2 Reactions Y- + Ch3x ? Ch3y + X- (X,Y = F,Cl,Br). Validation of Hybrid Dft Methods." The Journal of Physical Chemistry A 105:895-904.
  • Pulay, P, S Saebo, and K Wolinski. 2001. "Efficient Calculation of Canonical Mp2 Energies." Chemical Physics Letters 344:543-52.
  • Resat, H, et al. 2001. "The Arginine Finger of Rasgap Helps Gln-61 Align the Nucleophilic Water in Gap-Stimulated Hydrolysis of Gtp." Proceedings of the National Academy of Sciences of the United States of America 98:6033-38.
  • Sabater, MJ, and G Sastre. 2001. "A Computational Study on the Templating Ability of the Trispyrrolidinium Cation in the Synthesis of Zsm-18 Zeolite." Chemistry of Materials 13:4520-26.
  • Salcedo, R, LMR Martnez, and JM Mart?nez-Magad?n. 2001. "Theoretical Study of High-Valent Vanadium Oxo-Porphyrins as a Dopant of Crude Oil." Journal of Molecular Structure: Theochem 542:115-21.
  • Straatsma, TP, and JA McCammon. 2001. "Load Balancing of Molecular Dynamics Simulation with Nwchem." IBM Systems Journal 40:328-41.
  • ---. 2001. "Analysis of a 10-Ns Molecular Dynamics Simulation of Mouse Acetylcholinesterase." Biophysical Journal 81:715-24.
  • son, JD, P Winget, and DG Truhlar. 2001. "Midix Basis Set for the Lithium Atom: Accurate Geometries and Atomic Partial Charges for Lithium Compounds with Minimal Computational Cost." PhysChemComm 4:72-77.
  • Trout, BL. 2001, "Car-Parrinello Methods in Chemical Engineering: Their Scope and Potential." in Advances in Chemical Engineering, Vol Volume 28, pp. 353-97. Academic Press.
  • ---. 2001. "A Theoretical Study of Uracil-(H2o)N, N= 2 to 4." Physical Chemistry Chemical Physics 3:2886-92.
  • Vargas, R, et al. 2001. "C(Sp2)-C(Aryl) Bond Rotation Barrier in N-Methylbenzamide." The Journal of Physical Chemistry A 105:774-78.
  • ---. 2001. "Strength of the Nh??Oc and Ch???Oc Bonds in Formamide and N-Methylacetamide Dimers." The Journal of Physical Chemistry A 105:4963-68.
  • Wang, Q, and RM Pitzer. 2001. "Structure and Spectra of Uo2f2 and Its Hydrated Species." The Journal of Physical Chemistry A 105:8370-75.
  • ---. 2001. "Experimental and Theoretical Investigations of the Stability, Energetics, and Structures of H2po4-, H2p2o72-, and H3p3o102- in the Gas Phase." The Journal of Physical Chemistry A 105:10468-74.
  • Zhan, C-G, and DA Dixon. 2001. "Absolute Hydration Free Energy of the Proton from First-Principles Electronic Structure Calculations." The Journal of Physical Chemistry A 105:11534-40.

2000

  • Alfonso, DR, et al. 2000. "First-Principles Studies of Adsorption of Co on the Na(100) Surface." Surface Science 453:130-36.
  • Bernholdt, DE. 2000. "Scalability of Correlated Electronic Structure Calculations on Parallel Computers: A Case Study of the Ri-Mp2 Method." Parallel Computing 26:945-63.
  • Bylaska, EJ, DA Dixon, and AR Felmy. 2000. "The Free Energies of Reactions of Chlorinated Methanes with Aqueous Monovalent Anions: Application of Ab Initio Electronic Structure Theory." The Journal of Physical Chemistry A 104:610-17.
  • Carlson, HA, et al. 2000. "Developing a Dynamic Pharmacophore Model for Hiv-1 Integrase." Journal of Medicinal Chemistry 43:2100-14.
  • Deutsch, H, et al. 2000. "Theoretical Determination of Absolute Electron-Impact Ionization Cross Sections of Molecules." International Journal of Mass Spectrometry 197:37-69.
  • Dixon, DA, KA Peterson, and JS Francisco. 2000. "The Molecular Structures and Energetics of Cl2co, Clco, Br2co, and Brco." The Journal of Physical Chemistry A 104:6227-32.
  • Feller, D. 2000. "A Complete Basis Set Estimate of Cation-[Pi] Bond Strengths: Na+(Ethylene) and Na+(Benzene)." Chemical Physics Letters 322:543-48.
  • ---. 2000. "Predicting the Heats of Formation of Model Hydrocarbons up to Benzene." The Journal of Physical Chemistry A 104:3048-56.
  • Feller, D, DA Dixon, and JB Nicholas. 2000. "Binding Enthalpies for Alkali Cation-Benzene Complexes Revisited." The Journal of Physical Chemistry A 104:11414-19.
  • Feller, D, and KD Jordan. 2000. "Estimating the Strength of the Water/Single-Layer Graphite Interaction." The Journal of Physical Chemistry A 104:9971-75.
  • Garza, J, JA Nichols, and DA Dixon. 2000. "The Optimized Effective Potential and the Self-Interaction Correction in Density Functional Theory: Application to Molecules." Journal of Chemical Physics 112:7880-90.
  • Hay, BP, JB Nicholas, and D Feller. 2000. "Novel Binding Modes in Tetramethoxycalix[4]Arene: Implications for Ligand Design." Journal of the American Chemical Society 122:10083-89.
  • Hill, SE, and D Feller. 2000. "Theoretical Conformational Analysis of Thiacrown Macrocycles." The Journal of Physical Chemistry A 104:652-60.
  • Kendall, RA, et al. 2000. "High Performance Computational Chemistry: An Overview of Nwchem a Distributed Parallel Application." Computer Physics Communications 128:260-83.
  • Lill, MA, MC Hutter, and V Helms. 2000. "Accounting for Environmental Effects in Ab Initio Calculations of Proton Transfer Barriers." The Journal of Physical Chemistry A 104:8283-89.
  • Manaa, MR. 2000. "Toward New Energy-Rich Molecular Systems: From N10 to N60." Chemical Physics Letters 331:262-68.
  • Nobes, RH, AP Rendell, and J Nieplocha. 2000. "Computational Chemistry on Fujitsu Vector-Parallel Processors: Hardware and Programming Environment." Parallel Computing 26:869-86.
  • Panek, J, and Z Latajka. 2000. "A Theoretical Study of No2 Complexes with Aluminium and Gallium Based on Topological Analysis of Electron Density and Electron Localization Function." Chemical Physics Letters 332:617-23.
  • Piecuch, P, and JI Landman. 2000. "Parallelization of Multi-Reference Coupled-Cluster Method." Parallel Computing 26:913-43.
  • Redfern, PC, et al. 2000. "Assessment of Gaussian-3 and Density Functional Theories for Enthalpies of Formation of C1-C16 Alkanes." The Journal of Physical Chemistry A 104:5850-54.
  • Snyder, JA, et al. 2000. "Periodic Density Functional Lda and Gga Study of Co Adsorption at the (001) Surface of Mgo." The Journal of Physical Chemistry B 104:4717-22.
  • ---. 2000. "Adsorption of Co on Mgo Supported Alkali Monolayers: A Periodic Density Functional Local Density Approximation and Generalized Gradient Approximation Study." Surface Science 445:495-505.
  • Straatsma, TP, M Philippopoulos, and JA McCammon. 2000. "Nwchem: Exploiting Parallelism in Molecular Simulations." Computer Physics Communications 128:377-85.
  • van Mourik, T, SL Price, and DC Clary. 2000. "Ab Initio Calculations on Indole-Water, 1-Methylindole-Water and Indole-(Water)2." Chemical Physics Letters 331:253-61.
  • ---. 2000. "Conformational Analysis of N,N,N?,N?-Tetramethylsuccinamide: The Role of C-H???O Hydrogen Bonds." The Journal of Physical Chemistry A 104:5115-21.
  • Weber, W, PH Hunenberger, and JA McCammon. 2000. "Molecular Dynamics Simulations of a Polyalanine Octapeptide under Ewald Boundary Conditions: Influence of Artificial Periodicity on Peptide Conformation." The Journal of Physical Chemistry B 104:3668-75.
  • Wong, AT, et al. 2000. "Esp: A System Utilization Benchmark." in Proceedings of the 2000 ACM/IEEE conference on Supercomputing (CDROM). IEEE Computer Society, Dallas, Texas, United States.

1999

  • Cremonesi, P, et al. 1999. "Performance Evaluation of Parallel Systems." Parallel Computing 25:1677-98.
  • Dixon, DA, and D Feller. 1999. "Computational Chemistry and Process Design." Chemical Engineering Science 54:1929-39.
  • Dixon, DA, D Feller, and G Sandrone. 1999. "Heats of Formation of Simple Perfluorinated Carbon Compounds." The Journal of Physical Chemistry A 103:4744-51.
  • ---. 1999. "Strength of the Benzene-Water Hydrogen Bond." The Journal of Physical Chemistry A 103:7558-61.
  • Helms, V, TP Straatsma, and JA McCammon. 1999. "Internal Dynamics of Green Fluorescent Protein." The Journal of Physical Chemistry B 103:3263-69.
  • Kandemir, M, et al. 1999. "An Integer Linear Programming Approach for Optimizing Cache Locality." in Proceedings of the 13th international conference on Supercomputing. ACM, Rhodes, Greece.
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