Marat Valiev

Computational and FTIR Spectroscopic Studies of Vibrational and Electronic Properties of Transition Metal Mixed-Valence Complexes in Solution

Lead Institution

University of Washington

Principal Investigator

Munira Khalil

Project type

Exploratory Research

Developing a detailed molecular picture of ultrafast photoinduced electron transfer processes in solution will aid the development of new light harvesting technologies. The goal of this project is to…

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…

Ab-initio simulations of the catalytic mechanism in protein kinases

Lead Institution

University of California, San Diego

Principal Investigator

John Weare

Project type

Capability Research

Protein kinase enzymes play an important role in controlling cellular signaling events by catalyzing a phosphorylation reaction in which the gamma-phosphate from an adsorbed ATP in the catalytic…

Studies on 1,2,3-trichloropropane (TCP) and its derivatives

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Large-Scale EMSL Research

The widespread use of 1,2,3-trichloropropane (1,2,3-TCP) as solvents in paint and varnish removal, cleaning and degreasing, etc. has resulted in it becoming an emerging pollutant in the environment …

Linear-response, real-time electron dynamics & high-level excited-state properties of molecules and materials

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Niranjan Govind

This is a three-pronged proposal aimed to address excited state properties in molecules and materials using linear-response TDDFT, real-time electronic dynamics and high-level coupled cluster…

Gas Phase Study of Solution Phase Species and Chemistry Using Variable Temperature Photoelectron Spectrometer

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Xuebin Wang

We propose to investigate solution phase species and chemistry in the gas phase using a recently developed low-temperature photoelectron spectrometer. The subjects include but not limited to,…

Structure and Recognition in Microbial Membranes Proteins, and DNA

Lead Institution

Oak Ridge National Laboratory

Principal Investigator

T. Straatsma

Project type

Capability Research

Developments in simulation methodologies as well as computer hardware have enabled the molecular simulation of biological systems of increasing size and with increasing accuracy, providing molecular…

Thrust Area #2: Molecular modeling of electron transfer in Fe(III) oxides

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kevin Rosso

Project type

Grand Challenge

Molecular modeling and simulation studies in combination with electron transfer theory calculations will be carried out to characterize the cytochrome mediated electron transfer process across the…

Development of 1st principles dynamics with exact exchange and spin-orbit ZORA

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Large-Scale EMSL Research

1st principles methods of dynamical simulation will be developed that can treat the complex chemistry of actinide elements. In developing new solvers, emphasis will be placed on methods that will…

Resonant X-ray spectroscopy of molecules and molecular assemblies using STEX and TDDFT

Lead Institution

University of California, Irvine

Principal Investigator

Shaul Mukamel

Project type

Exploratory Research

This is a three-pronged proposal aimed to address excited state properties in molecules and materials using linear-response TDDFT, real-time electronic dynamics and high-level coupled cluster…

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…

(GC8)Computational Studies in Molecular Geochemistry and Biogeochemistry

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Herman Cho

Project type

Capability Research

The ability to predict the transport and transformations of contaminants within the subsurface is critical for decisions on virtually every waste disposal option, from remediation technologies such…

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…

Computational Chemical Dynamics of Complex Systems

Lead Institution

University of Minnesota

Principal Investigator

Donald Truhlar

Project type

Large-Scale EMSL Research

The ultimate goal of this project is to develop and apply innovative user-friendly high-performance computing techniques and simulation methods for computational chemical dynamics of complex systems…

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…

EMSL Science Overview

Marat Valiev

Projects

Computational and FTIR Spectroscopic Studies of Vibrational and Electronic Properties of Transition Metal Mixed-Valence Complexes in Solution

Biology in Space and Time (BioSaT) Research Campaign

Ab-initio simulations of the catalytic mechanism in protein kinases

Studies on 1,2,3-trichloropropane (TCP) and its derivatives

Linear-response, real-time electron dynamics & high-level excited-state properties of molecules and materials

Gas Phase Study of Solution Phase Species and Chemistry Using Variable Temperature Photoelectron Spectrometer

Structure and Recognition in Microbial Membranes Proteins, and DNA

Thrust Area #2: Molecular modeling of electron transfer in Fe(III) oxides

Development of 1st principles dynamics with exact exchange and spin-orbit ZORA

Resonant X-ray spectroscopy of molecules and molecular assemblies using STEX and TDDFT

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

(GC8)Computational Studies in Molecular Geochemistry and Biogeochemistry

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

Computational Chemical Dynamics of Complex Systems

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