Karol Kowalski | Environmental Molecular Sciences Laboratory

Development, validation, and applications of parallel implementations of multireference coupled cluster theories

Lead Institution

Brookhaven National Laboratory

Principal Investigator

Hubertus Van Dam

In this project we are requesting copious amounts of computer time to develop, test, and apply a new generation of highly scalable multireference coupled cluster (MRCC) codes for high-precision …

Development of computational pipeline to integrate protein structure/function discovery with genome scale model

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Marat Valiev

The project is focused on developing a computational pipeline that connects genome scale model to protein structure/function at the molecular level. It addresses an immediate need of the Subcellular…

Experimental and Computational Characterization of the Structure and Electronic Properties of Novel Porphyrins for Solar Cells

Lead Institution

Portland State University

Principal Investigator

Carl Wamser

Project type

Exploratory Research

The proposed project will be primarily computational studies carried out in collaboration with Dr. Niri Govind, Dr. Kenneth Lopata, and Dr. Karol Kowalski (PNNL/EMSL Molecular Science Computing). …

Molecular modeling of nanoscale and sub-nanoscale processes relevant to subcellular, intercellular and extracellular strategic science areas electronic structure methods in NWChem

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

We propose to use the array of quantum mechanical methods and integrated modeling framework in NWChem to elucidate the molecular scale (nanoscale and sub-nanoscale) processes like structure, bonding…

Kinetics Study of the Oxidation of Nitrogen-Containing Compounds by Multireference Second-Order Perturbation Theory and Multireference Coupled-Cluster Theory

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

The multireference coupled cluster methods are used to describe the kinetics of the oxidation of nitrogen-containing compounds. Highly accurate ab-initio methods are needed to describe reaction of…

Development of advanced computational methods for molecular level characterization of complex biological, earth, and environmental systems using NWChem

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Marat Valiev

Our project is focused on development of advanced computational capabilities to support molecular level simulations of biological, biogeochemical, and physical processes. These capabilities are…

Catalyzed Adsorption at Carbon Nanotube Defects: Studies using Multireference Coupled Cluster Methods

Lead Institution

Brookhaven National Laboratory

Principal Investigator

Hubertus Van Dam

In this project we apply the recently developed multireference coupled cluster capabilities in NWChem to the study of physical and chemical processes in the adsorption of gas molecules to carbon…

Non-covalent interactions of atmospherically and geologically important species

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Sotiris Xantheas

We will rely on the highly scalable (T) module of NWChem's CCSD(T) electronic structure method to derive accurate interaction potentials between C60 molecules. These will be used to obtain an ab…

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

The goal of this project is to apply powerful new simulation techniques to tackle computationally challenging problems in chemical dynamics, with special emphasis on electrochemistry, heterogeneous…

Theoretical Modeling of Valence and Core Spectroscopies of Molecular and Materials Systems in Complex Environments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a multi-pronged proposal aimed at theoretical development and modeling of a variety of spectroscopies (UV/Vis, XAS, EELS, NMR, EPR, Raman, Mössbauer). This effort will be a combination of…

Development of Computational Chemistry Tools for Aerosol Chemistry and Molecular-Level Characterization of Secondary Organic Aerosol particles

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Edoardo Apra

Our project is focused on the development of advanced quantum chemistry capabilities to enable molecular level characterization of secondary organic aerosol (SOA) particles and aerosol chemistry. The…

First Principles Multiscale Analysis of Biochemical Processes: Signal Transduction and Spectroscopic Analysis of Local Structure-Folding Relations in Membrane Proteins

Lead Institution

University of California, San Diego

Principal Investigator

John Weare

Project type

Capability Research

We propose computational work in two application areas: first principles simulation of posttranslation modification in signal transduction in eukaryote cells and the use of spectroscopic methods to…

Kinetics Study on the Pyrolysis and Oxidation of Energetic Materials by Multireference Second-Order Perturbation Theory and Multireference Coupled-Cluster Theory

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

Ignition is undoubtedly one of the most critical events governing the satisfactory performance of many combustion devices including rocket engines that launch national security payloads by the three…

High Accuracy Modeling of Frequency Dependent Polarizabilities: Exploring the Cutting Edge Limits of NWChem

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

To demonstrate the value of this new NWChem capability we propose to calculate the frequency dependent and static dipole polarizability for a selected series of very large molecular systems using…

Kinetics Study on the Pyrolysis and Oxidation of Energetic Materials by Multireference Second-Order Perturbation Theory and Multireference Coupled-Cluster Theory

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

Ignition is undoubtedly one of the most critical events governing the satisfactory performance of many combustion devices including rocket engines that launch national security payloads by the three…

Accurate Embedded-Cluster Modeling of Insulators: Applications to Metal Oxide Surface Chemistry & Surface Excitation Processes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

The accurate characterization of adsorbate reactivity and surface excitation processes at surfaces like metal oxide interfaces is key to understanding, controlling, and designing molecular…

Valence and Core-Level Excited State and Magnetic Resonance Spectroscopy Studies of Molecules and Materials in Complex Environments

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a multi-pronged proposal aimed at theoretical developments and modeling of a variety of spectroscopies (UV/Vis, XAS, EELS, NMR, EPR, Raman), ultrafast electron (de)localization dynamics and…

Combined Theoretical and Experimental Studies of Laser Desorption from Metal Oxide Surfaces

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Petr Sushko

Project type

Large-Scale EMSL Research

Laser ablation and desorption techniques are used to produce novel materials, perform sophisticated chemical analysis, and modify nanostructured materials. Although laser ablation/desorption…

Mesoscale Quantum Chemistry - Benchmarking, Parameterization and Application to Biomass Pyrolysis

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Donald Baer

A critical problem in computational chemistry is how to extend rigorous quantum and molecular calculations to the large time and spatial scales needed for relevant applications. For example, solvent…

Development of accurate force fields for aqueous biological environments using a massively parallel multiscale approach

Lead Institution

Intel Corporation

Principal Investigator

Jeffrey Hammond

Project type

Capability Research

The ability to calculate accurate energies and properties of large molecules with massively-parallel computers presents an extraordinary opportunity to develop new models for bonded and non-bonded…

Development of efficient implementations of many-body electronic structure methods for the Intel MIC

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

We propose to modernize the NWChem suite of computational chemistry codes towards effective utilization of the emergent hybrid parallel computer systems based on the Intel Many Integrated Core…

Theoretical Modeling of Fluorescence Properties in Biological Systems

Lead Institution

Temple University

Principal Investigator

Spiridoula Matsika

Project type

Capability Research

In this project high level ab initio methods will be used to study photophysical properties of nucleic acid bases and their fluorescent analogs. The natural nucleobases have ultrashort excited state…

Development of efficient implementations of many-body electronic structure methods for the Intel MIC

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

We propose to modernize the NWChem suite of computational chemistry codes towards effective utilization of the emergent hybrid parallel computer systems based on the Intel Many Integrated Core…

Ultra-high accuracy simulations for large molecular systems: Exploring the Cutting Edge Limits of NWChem

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

The main goal of the proposed proposal is to test and apply a new generation of highly scalable electronic structure methods to cutting edge problems that can be viewed as an excellent target for…

Biology in Space and Time (BioSaT) Research Campaign

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Scott Baker

Significant research effort is currently aimed at developing cost effective plant biomass deconstruction for biofuel production. Moreover, the recalcitrance of plant cell walls to rapid degradation…

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Capability Research

The objective of this project is to develop and apply innovative high-performance computing techniques and simulation methods in order to address computationally challenging problems in chemical…

Identifying the mechanism of bacterial extracellular electron transfer via conductive pili proteins

Lead Institution

Yale University

Principal Investigator

Nikhil Malvankar

Project type

Exploratory Research

Microbial metabolism plays an important role in the global cycling of carbon, nutrients, and metals. Recent discovery of microorganisms sharing energy using direct electrical connections might…

Theoretical Modeling of Fluorescence Properties in Biological Systems

Lead Institution

Temple University

Principal Investigator

Spiridoula Matsika

Project type

Capability Research

In this project high level ab initio methods will be used to study photophysical properties of nucleic acid bases and their fluorescent analogs. The natural nucleobases have ultrashort excited state…

Biology in Space and Time (BioSaT) Research Campaign

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Scott Baker

Significant research effort is currently aimed at developing cost effective plant biomass deconstruction for biofuel production. Moreover, the recalcitrance of plant cell walls to rapid degradation…

Real-time electron dynamics & linear-response excited-state properties of molecules and materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a two-pronged proposal aimed to address excited state properties in molecules and materials using real-time electronic dynamics and linear response based excited-state approaches in…

Development and testing of efficient off-loading strategies for many-body electronic structure methods

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

We propose to further modernize the NWChem suite of computational chemistry codes towards effective utilization of the emergent hybrid parallel computer systems based on the Intel Many Integrated…

Unveiling the structure, dynamics and spectral properties of aqueous clusters: A new theoretical approach

Lead Institution

University of California, Berkeley

Principal Investigator

Martin Head-Gordon

Project type

Exploratory Research

Elucidating the nature of aqueous solvation and in particular of hydrogen bonding are important for understanding chemical reactions in the atmosphere and at aqueous interfaces. Infrared (IR) and …

Development and testing of efficient off-loading strategies for many-body electronic structure methods: implementations of efficient decomposition techniques for two-electron integrals

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Karol Kowalski

We propose to modernize the NWChem suite of computational chemistry codes towards effective utilization of the emergent hybrid parallel computer systems based on the Intel Many Integrated Core…

Projects