NWChem Related Publications

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

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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 48:7828-37.
Armentrout, PB, A Gabriel, and RM Moision. 2009. "An Experimental and Theoretical Study of Alkali Metal Cation/Methionine Interactions." International Journal of Mass Spectrometry 283:56-68.
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 113:6239-52.
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 113:7543-47.
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 5:144-54.
Beste, A, and AC Buchanan. 2009. "Computational Study of Bond Dissociation Enthalpies for Lignin Model Compounds. Substituent Effects in Phenethyl Phenyl Ethers." The Journal of Organic Chemistry 74:2837-41.
Bickmore, BR, et al. 2009. "Bond-Valence Constraints on Liquid Water Structure." The Journal of Physical Chemistry A 113:1847-57.
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 11:8689-97.
Bryantsev, VS, et al. 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 5:1016-26.
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 5:937-48.
Camaioni, DM, B Ginovska, and M Dupuis. 2009. "Modeling the Reaction of Fe Atoms with Ccl4." The Journal of Physical Chemistry C 113:1830-36.
Campbell, S, M Collins, L Xie, and J BelBruno. 2009. "Surface Morphology of Spin-Coated Molecularly Imprinted Polymer Films." Surface and Interface Analysis 41:347-56.
Cappellini G, G Malloci, and G Mulas. 2009. "Electronic Excitations of Oligoacenes: A Time Dependent Density Functional Theory Study." Superlattices and Microstructures 46:14-18.
Castro, ME, A Nio, and C Mu-oz-Caro. 2009. "Gmat. A Software Tool for the Computation of the Rovibrational G Matrix." Computer Physics Communications 180:1183-87.
Cohen, AJ, P Mori-Sanchez, and W Yang. 2009. "Second-Order Perturbation Theory with Fractional Charges and Fractional Spins." Journal of Chemical Theory and Computation 5:786-92.
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 113:2491-99.
Cramer, CJ, and DG Truhlar. 2009. "Reply to Comment On A Universal Approach to Solvation Modeling." Accounts of Chemical Research 42:493-97.
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 48:8012-19.
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.
Crosby, LD, and TL Windus. 2009. "Temperature Scaling Method for Markov Chains." The Journal of Physical Chemistry A 113:607-16.
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 113:5473-77.
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 113:5598-601.
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 113:989-97.
Deskins, NA. 2009. "Ti 3p Electrons: Core or Valence?" Chemical Physics Letters 471:75-79.
Deskins, NA, and M Dupuis. 2009. "Intrinsic Hole Migration Rates in Tio2 from Density Functional Theory." The Journal of Physical Chemistry C 113:346-58.
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 933:169-71.
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.
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 131:3869-71.
Govind, N, et al. 2009. "Excitons in Potassium Bromide: A Study Using Embedded Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods." Chemical Physics Letters 470:353-57.
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 470:353-57.
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 113:6041-43.
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 131:2080-81.
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 113:5519-30.
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.
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 165:10-18.
Justino, LnLG, MLs 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 113:11808-21.
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 113:4570-80.
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 1788:1188-92.
Ke, S-H, W Yang, S Curtarolo, and HU Baranger. 2009. "Thermopower of Molecular Junctions: An Ab Initio Study." Nano Letters 9:1011-14.
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 42:489-92.
Korth, M, and S Grimme. 2009. "Mindless Dft Benchmarking." Journal of Chemical Theory and Computation 5:993-1003.
Leavitt, CM, VS Bryantsev, WAd Jong, MS Diallo, WA Goddard III, GS Groenewold, and MJV Stipdonk. 2009. "Addition of H2o and O2 to Acetone and Dimethylsulfoxide Ligated Uranyl(V) Dioxocations." The Journal of Physical Chemistry A 113:2350-58.
Li, S, JM Hennigan, DA Dixon, and KA Peterson. 2009. "Accurate Thermochemistry for Transition Metal Oxide Clusters." The Journal of Physical Chemistry A 113:7861-77.
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 113:6378-96.
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 40:1-11.
Maslen, E, et al. 2009. "Crocetane: A Potential Marker of Photic Zone Euxinia in Thermally Mature Sediments and Crude Oils of Devonian Age." Organic Geochemistry 40:1-11.
McNelles, P, and FY Naumkin. 2009. "A Small Molecule in Metal Cluster Cages: H2@Mgn (N = 8 to 10)." Physical Chemistry Chemical Physics 11:2858-61.
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 113:9402-15.
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 1788:1404-12.
Neese, F. 2009. "Prediction of Molecular Properties and Molecular Spectroscopy with Density Functional Theory: From Fundamental Theory to Exchange-Coupling." Coordination Chemistry Reviews 253:526-63.
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 Letters 356:98-109.
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 5:491-99.
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 131:5724-25.
Niu, S, and T Ichiye. 2009. "Cleavage of [4fe-4s]-Type Clusters: Breaking the Symmetry." The Journal of Physical Chemistry A 113:5710-17.
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 113:5671-76.
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 5:1361-68.
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 12:385-94.
Oehlke, A, AA Auer, K Schreiter, K Hofmann, F Riedel, and S Spange. 2009. "Electrophilic Substituent Constant ∑ 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 113:9721-26.
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 362:4517-25.
Pedzisa, L, and BP Hay. 2009. "Aliphatic C-H…Anion Hydrogen Bonds: Weak Contacts or Strong Interactions?" The Journal of Organic Chemistry 74:2554-60.
Pittaway, F, LO Paz-Borboion, 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 113:9141-52.
Plumley, JA, and JD Evanseck. 2009. "Periodic Trends and Index of Boron Lewis Acidity." The Journal of Physical Chemistry A 113:5985-92.
Poterya, V, V Profant, M Farnik, L Sistik, P Slavicek, and U Buck. 2009. "Photoinduced Processes in Hydrogen Bonded System: Photodissociation of Imidazole Clusters." The Journal of Physical Chemistry A.
Robinson, D, NA Besley, EAM Lunt, P OShea, and JD Hirst. 2009. "Electronic Structure of 5-Hydroxyindole: From Gas Phase to Explicit Solvation." The Journal of Physical Chemistry B113:2535-41.
Rochefort, A, and JD Wuest. 2009. "Interaction of Substituted Aromatic Compounds with Graphene." Langmuir 25:210-15.
Rochefort, A, DQ Yang, and E Sacher. 2009. "Stabilization of Platinum Nanoparticles on Graphene by Non-Invasive Functionalization." Carbon 47:2233-38.
Rustad, JR. 2009. "Ab Initio Calculation of the Carbon Isotope Signatures of Amino Acids." Organic Geochemistry 40:720-23.
Schenk, S, and M Reiher. 2009. "Ligands for Dinitrogen Fixation at Schrock-Type Catalysts." Inorganic Chemistry 48:1638-48.
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.
Sebetci, A. 2009. "Does Spin-Orbit Coupling Effect Favor Planar Structures for Small Platinum Clusters?" Physical Chemistry Chemical Physics 11:921-25.
Stewart, IC, D Benitez, DJ O Leary, E Tkatchouk, MW Day, WA Goddard, and RH Grubbs. 2009. "Conformations of N-Heterocyclic Carbene Ligands in Ruthenium Complexes Relevant to Olefin Metathesis." Journal of the American Chemical Society 131:1931-38.
Stone, JE, J Saam, DJ Hardy, KL Vandivort, W-mW 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. ACM, Washington, D.C.
Valiev M, R Dâ€™Auria, DJ Tobias, and BC Garrett. 2009. "Interactions of Clâˆ’ and Oh Radical in Aqueous Solution." The Journal of Physical Chemistry A 113:8823-25.
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 113:8823-25.
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 473:206-08.
Villa, O, S Krishnamoorthy, J Nieplocha, and J David M. 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. ACM, Ischia, Italy.
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 113:238-45.
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 113:9579-84.
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 11:3186-200.
Wheeler, SE, and KN Houk. 2009. "Substituent Effects in Cation/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 131:3126-27.
Wheeler, SE, KN Houk, PvR Schleyer, and WD Allen. 2009. "A Hierarchy of Homodesmotic Reactions for Thermochemistry." Journal of the American Chemical Society 131:2547-60.
Wheeler, SE, A Moran, SN Pieniazek, and KN Houk. 2009. "Accurate Reaction Enthalpies and Sources of Error in Dft Thermochemistry for Aldol, Mannich, and Aminoxylation Reactions." The Journal of Physical Chemistry A.
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 113:6356-64.
Windus, TL, EJ Bylaska, K Tsemekhman, J Andzelm, and N Govind. 2009. "Computational Nanoscience with Nwchem." Journal of Computational and Theoretical Nanoscience 6:1297-304.
Wodrich, MD, and Cm Corminboeuf. 2009. "Reaction Enthalpies Using the Neural-Network-Based X1 Approach: The Important Choice of Input Descriptors." The Journal of Physical Chemistry A 113:3285-90.
Yelle, RB, JL Crossland, NK Szymczak, and DR Tyler. 2009. "Theoretical Studies of N2 Reduction to Ammonia in Fe(Dmpe)2n2." Inorganic Chemistry 48:861-71.
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 131:7564-66.
Zaragoza, IP, R Santamaria, and R Salcedo. 2009. "The Interaction of Vanadyl Porphyrin with the Hy Zeolite Surface." Journal of Molecular Catalysis A: Chemical 307:64-70.
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 113:1508-17.
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 113:1976-84.
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 113:5786-99.
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 5:324-33.
Zimmerman, PM, A Paul, Z Zhang, and CB Musgrave. 2009. "Oligomerization and Autocatalysis of Nh2bh2 with Ammonia-Borane." Inorganic Chemistry 48:1069-81.

2008

Alary, F, et al. 2008. "Theoretical Characterization of the Lowest Triplet Excited States of the Tris-(1,4,5,8-Tetraazaphenanthrene) Ruthenium Dication Complex." Inorganic Chemistry 47:5259-66.
Anderson, CD, et al. 2008. "Origin of Enantioselection in Hetero-Dielsa Alder Reactions Catalyzed by Naphthyl-Taddol." Organic Letters 10:2749-52.
Andzelm, J, et al. 2008. "Performance of Dft Methods in the Calculation of Optical Spectra of Chromophores." in DoD HPCMP Users Group Conference, 2008. DOD HPCMP UGC, pp. 235-40.
Armentano, D, et al. 2008. "Self-Assembly of a Chiral Carbonate- and Cytidine-Containing Dodecanuclear Copper(Ii) Complex: A Multiarm-Supplied Globular Capsule." Inorganic Chemistry 47:10229-31.
Armentrout, PB, et al. 2008. "Infrared Multiphoton Dissociation Spectroscopy of Cationized Serine: Effects of Alkali-Metal Cation Size on Gas-Phase Conformation." The Journal of Physical Chemistry A 112:2248-57.
Ayala, R, et al. 2008. "Po(Iv) Hydration: A Quantum Chemical Study." The Journal of Physical Chemistry B 112:5416-22.
Bachrach, SM. 2008. "Computational Organic Chemistry." Annual Reports Section B (Organic Chemistry) 104:394-426.
Beck, EV, et al. 2008. "A Graphical Unitary Group Approach-Based Hybrid Density Functional Theory Multireference Configuration Interaction Method." Chemical Physics 349:158-69.
Bencini, A, and F Totti. 2008. "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 5:144-54.
Bergeron, DE, et al. 2008. "Ligand Exchange Reactions in the Formation of Diphosphine-Protected Gold Clusters." The Journal of Physical Chemistry C 112:12808-14.
Beste, A, AC Buchanan, and RJ Harrison. 2008. "Computational Prediction of ?/? Selectivities in the Pyrolysis of Oxygen-Substituted Phenethyl Phenyl Ethers." The Journal of Physical Chemistry A 112:4982-88.
Beste, A, et al. 2008. "Ab Initio Study of Hydrogen Abstraction Reactions on Toluene and Tetralin." Journal of Molecular Structure: Theochem 851:232-41.
Bryantsev, VS, et al. 2008. "Two-Electron Three-Centered Bond in Side-on Uranyl(V) Superoxo Complexes." The Journal of Physical Chemistry A 112:5777-80.
Chen, W, et al. 2008. "Nanoparticle-Mediated Intervalence Transfer." Journal of the American Chemical Society 130:12156-62.
Chipman, DM. 2008. "Absorption Spectrum of Oh Radical in Water." The Journal of Physical Chemistry A 112:13372-81.
Chuchev, K, and JJ BelBruno. 2008. "Computational Treatment of the Microsolvation of Neutral and Zwitterionic Forms of Alanine." Journal of Molecular Structure: Theochem 850:111-20.
Clark, AE. 2008. "Density Functional and Basis Set Dependence of Hydrated Ln(Iii) Properties." Journal of Chemical Theory and Computation 4:708-18.
Corretja, B, S Evangelisti, and N Suaud. 2008. "A Theoretical Study of Saturated Sp3 Nitrogen Rings." Journal of Molecular Structure: Theochem 863:9-15.
Coskuner, O, and EAA Jarvis. 2008. "Coordination Studies of Al-Edta in Aqueous Solution." The Journal of Physical Chemistry A 112:2628-33.
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.
Crosby, LD, and TL Windus. 2008. "Temperature Scaling Method for Markov Chains." The Journal of Physical Chemistry A 113:607-16.
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.
Dag, S, and L-W Wang. 2008. "Modeling of Nanoscale Morphology of Regioregular Poly(3-Hexylthiophene) on a Zno (101�.0) Surface." Nano Letters 8:4185-90.
Danovich, D, and M Filatov. 2008. "No-Pair Bonding in Coinage Metal Dimers." The Journal of Physical Chemistry A 112:12995-3001.
De Silva, CR, et al. 2008. "Correlation of Calculated Excited-State Energies and Experimental Quantum Yields of Luminescent Tb(Iii) ?-Diketonates." The Journal of Physical Chemistry A 112:4527-30.
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.
Denis, PA. 2008. "Theoretical Investigation of Nitrogen Disubstituted Corannulenes." Journal of Molecular Structure: Theochem 865:8-13.
Deskins, NA, and M Dupuis. 2008. "Intrinsic Hole Migration Rates in Tio2 from Density Functional Theory." The Journal of Physical Chemistry C 113:346-58.
Difley, S, D Beljonne, and T Van Voorhis. 2008. "On the Single-Triplet Splitting of Geminate Electron-Hole Pairs in Organic Semiconductors." Journal of the American Chemical Society 130:3420-27.
Dinescu, A, and AE Clark. 2008. "Thermodynamic and Structural Features of Aqueous Ce(Iii)." The Journal of Physical Chemistry A 112:11198-206.
Dixon, DA, et al. 2008. "Structure and Heats of Formation of Iodine Fluorides and the Respective Closed-Shell Ions from Ccsd(T) Electronic Structure Calculations and Reliable Prediction of the Steric Activity of the Free-Valence Electron Pair in Clf₆^-, Brf₆^-, and If₆^-." Inorganic Chemistry 47:5485-94.
Du, S, and JS Francisco. 2008. "Interaction between Oh Radical and the Water Interface." The Journal of Physical Chemistry A 112:4826-35.
Epifanovsky, E, et al. 2008. "On the Electronically Excited States of Uracil." The Journal of Physical Chemistry A 112:9983-92.
Fadda, E, C-H Yu, and R Pom�s. 2008. "Electrostatic Control of Proton Pumping in Cytochrome C Oxidase." Biochimica et Biophysica Acta (BBA) - Bioenergetics 1777:277-84.
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.
Ferrando, R, A Fortunelli, and RL Johnston. 2008. "Searching for the Optimum Structures of Alloy Nanoclusters." Physical Chemistry Chemical Physics 10:640-49.
Ferre-Vilaplana, A. 2008. "Storage of Hydrogen Adsorbed on Alkali Metal Doped Single-Layer All-Carbon Materials." The Journal of Physical Chemistry C 112:3998-4004.
Frigato, T, et al. 2008. "Ab Initio Molecular Dynamics Simulation of a Medium-Sized Water Cluster Anion: From an Interior to a Surface-Located Excess Electron Via a Delocalized State." The Journal of Physical Chemistry A 112:6125-33.
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.
Gomes, D, et al. 2008, "Molecular Models to Emulate Confinement Effects on the Internal Dynamics of Organophosphorous Hydrolase." in Advances in Bioinformatics and Computational Biology, pp. 68-78.
Govind, N, J Andzelm, and A Maiti. 2008. "Dissociation Chemistry of Gas Molecules on Carbon Nanotubes Applications to Chemical Sensing." Sensors Journal, IEEE 8:837-41.
Gu, J, et al. 2008. "To Stack or Not to Stack: Performance of a New Density Functional for the Uracil and Thymine Dimers." Chemical Physics Letters 459:164-66.
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.
Hammond, JR, WA de Jong, and K Kowalski. 2008. "Coupled-Cluster Dynamic Polarizabilities Including Triple Excitations." Journal of Chemical Physics 128:11.
Haranczyk, M, et al. 2008. "Cylindrical Projection of Electrostatic Potential and Image Analysis Tools for Damaged DNA: The Substitution of Thymine with Thymine Glycol." The Journal of Physical Chemistry B 112:2198-206.
Harding, ME, et al. 2008. "Parallel Calculation of Ccsd and Ccsd(T) Analytic First and Second Derivatives." Journal of Chemical Theory and Computation 4:64-74.
Hay, BP, and VS Bryantsev. 2008. "Anion-Arene Adducts: C-H Hydrogen Bonding, Anion- Interaction, and Carbon Bonding Motifs." Chemical Communications:2417-28.
Heaton, AL, and PB Armentrout. 2008. "Experimental and Theoretical Studies of Potassium Cation Interactions with the Acidic Amino Acids and Their Amide Derivatives." The Journal of Physical Chemistry B 112:12056-65.
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.
Hellstrom, Pr, et al. 2008. "Study of Potassium "O","O"'-Dibutyldithiophosphate Combining Dft, ³¹p Cp/Mas Nmr and Infrared Spectroscopy." The Journal of Physical Chemistry A 112:11777-83.
Iron, MA, et al. 2008. "Tight-Binding Configuration Interaction (Tbci): A Noniterative Approach to Incorporating Electrostatics into Tight Binding." Journal of Chemical Theory and Computation 4:804-18.
Jackson, VE, et al. 2008. "Prediction of Vibrational Frequencies of Uo22+ at the Ccsd(T) Level." The Journal of Physical Chemistry A 112:4095-99.
Janowski, T, and P Pulay. 2008. "Efficient Parallel Implementation of the Ccsd External Exchange Operator and the Perturbative Triples (T) Energy Calculation." Journal of Chemical Theory and Computation 4:1585-92.
Johansson, MP, J Vaara, and D Sundholm. 2008. "Exploring the Stability of Golden Fullerenes." The Journal of Physical Chemistry C 112:19311-15.
Johnson, BG, and DA Holder. 2008, "A Generalized Formulation of Density Functional Theory with Auxiliary Basis Sets." in The J -Matrix Method, pp. 311-43.
Karczmarzyk, Z, and W Malinka. 2008. "Structural Characterization of Analgesic Isothiazolopyridines of Mannich Base Type; X-Ray Analysis of 2-[(4-Phenylpiperazin-1-Yl)Ethyl]- and 2-[(4-Methylpiperazin-1-Yl)Methyl]-4,6-Dimethylisothiazolo[5,4-B]Pyridin-3(2h)-Ones." Journal of Molecular Structure 888:160-67.
Ke, S-H, W Yang, and HU Baranger. 2008. "Quantum-Interference-Controlled Molecular Electronics." Nano Letters 8:3257-61.
Kim, H, YJ Choi, and YS Lee. 2008. "Spin-Orbit and Electron Correlation Effects on the Structure of Ef3 (E = I, at, and Element 117)." The Journal of Physical Chemistry B 112:16021-29.
Kirov, MV, GS Fanourgakis, and SS Xantheas. 2008. "Identifying the Most Stable Networks in Polyhedral Water Clusters." Chemical Physics Letters 461:180-88.
Kostler, H, et al. 2008. "A Parallel Multigrid Accelerated Poisson Solver for Ab Initio Molecular Dynamics Applications." Computing and Visualization in Science 11:115-22.
Kovesi, In, et al. 2008. "Interaction of Antagonists with Calmodulin: Insights from Molecular Dynamics Simulations." Journal of Medicinal Chemistry 51:3081-93.
Kowalski, K, and M Valiev. 2008. "Application of High-Level Iterative Coupled-Cluster Methods to the Cytosine Molecule." The Journal of Physical Chemistry A 112:5538-41.
Kratochvilova, I, et al. 2008. "New Organic Fet-Like Photoactive Device, Experiments and Dft Modeling." The European Physical Journal E: Soft Matter and Biological Physics 25:299-307.
Krenske, EH, et al. 2008. "Cyclic 1,3-Dipoles or Acyclic Phosphonium Ylides? Electronic Characterization of "Montralones"." Journal of the American Chemical Society 130:10052-53.
Kubicki, JD. 2008, "Transition State Theory and Molecular Orbital Calculations Applied to Rates and Reaction Mechanisms in Geochemical Kinetics." in Kinetics of Water-Rock Interaction, pp. 39-72.
Kundrat, MD, and J Autschbach. 2008. "Computational Modeling of the Optical Rotation of Amino Acids: A New Look at an Old Rule for Ph Dependence of Optical Rotation." Journal of the American Chemical Society 130:4404-14.
Laskin, J, Z Yang, and IK Chu. 2008. "Energetics and Dynamics of Electron Transfer and Proton Transfer in Dissociation of Metalⁱⁱⁱ(Salen)-Peptide Complexes in the Gas Phase." Journal of the American Chemical Society 130:3218-30.
Lee, D-K, et al. 2008. "Relativistic Effects on the Ground State Properties of Group 1 and Group 11 Cyanides Estimated from Quantum Chemical Calculations." International Journal of Mass Spectrometry 271:22-29.
Li, B, A Michaelides, and M Scheffler. 2008. "How Strong Is the Bond between Water and Salt?" Surface Science 602:L135-L38.
Lins, RD, et al. 2008. "Computer Simulation of Uranyl Uptake by the Rough Lipopolysaccharide Membrane of Pseudomonas Aeruginosa." Biomacromolecules 9:29-35.
Lipton, AS, et al. 2008. "Residue Ionization in Lpxc Directly Observed by 67zn Nmr Spectroscopy." Journal of the American Chemical Society 130:12671-79.
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 赵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 ₃^2- -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@Sn₁₈^4-: 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.
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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 Ti^iv 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 Pk_a 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 W₃o_n^- and W₃o_n (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.
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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.
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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.
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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.
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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.
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Zhou, M, et al. 2006. "Formation and Characterization of the Xeoo+ Cation in Solid Argon." Journal of the American Chemical Society 128:2504-05.
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2005

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.
---. 2005. "Unusual Properties of Water at Hydrophilic/Hydrophobic Interfaces. Advances in Colloid and Interface Science 118:125-72.
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.
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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 [Re_6-Nos_nse₈(Cn)₆]^(5-N)- (N = 1, 2) Clusters and {Re_6-Nos_nse₈[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 S_n2 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 Nh᷷�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.
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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.
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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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Computing Capability Steward (NWChem):Bert deJong | Wibe.DeJong@pnl.gov, 509-371-6445