Marat Valiev

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…

Developing a Parallel Blochl Code

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Marat Valiev

Project type

Exploratory Research

This project will develop a massively parallel version of Bloch's PAW method. PAW is an all-electron method that combines the adaptability of linear augmented plane wave methods with the…

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…

The free energy of the HHZn enzyme reaction path from NWChem QM/MM Simulations

Lead Institution

University of California, San Diego

Principal Investigator

John Weare

Project type

Limited Scope

In this program we will collaborate with Marat Valiev (PNNL) to utilize the NWChem QM/MM package to simulate the free energy of the HHZn reaction path. There are a number of tasks that must be…

Using High-Resolution Mass Spectrometry, NMR and Computation to Elucidate Biomolecular Structural Features that Enable Efficient Oxygen Reduction Reaction Catalysis in Fuel Cells

Lead Institution

University of Texas at Austin

Principal Investigator

Yi Lu

Project type

Large-Scale EMSL Research

This proposal addresses a major under-explored area of research in our understanding of foundational principles for predictive biology central to energy production, i.e., the role of post…

Developing a Parallel Blochl Code

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Marat Valiev

Project type

Exploratory Research

This project will develop a massively parallel version of Bloch's PAW method. PAW is an all-electron method that combines the adaptability of linear augmented plane wave methods with the…

Fine-Tuning Ambipolar Charge-Transport Properties of Organic Materials By Computational Design

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Asanga Padmaperuma

Project type

Exploratory Research

We propose to use EMSL computational facilities for developing predictive models which will guide the design of new ambipolar organic charge transporting materials. Designing new materials for flat…

The Mechanism of the Hammerhead Ribozyme RNA Cleavage Reaction: Determining Optimized Free Energy Reaction Paths from QM/MM Simulations

Lead Institution

University of California, San Diego

Principal Investigator

John Weare

Project type

Exploratory Research

Ribonucleic acids (RNA) play a central role in the transmission of genetic information. However, the identification of additional non-coding roles of RNA polymers continues to grow. An important…

Collaborative Access Team: Pacific Northwest Cryo-EM Center (PNCC)

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

James Evans

PNNL will create and operate the Pacific Northwest Center for Cryo-EM (PNCC), a state-of-the-art national center for cryo-electron microscopy (Cryo-EM) that will rapidly and efficiently collect and…

EMSL Science Overview

Marat Valiev

Projects

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

Developing a Parallel Blochl Code

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

The free energy of the HHZn enzyme reaction path from NWChem QM/MM Simulations

Using High-Resolution Mass Spectrometry, NMR and Computation to Elucidate Biomolecular Structural Features that Enable Efficient Oxygen Reduction Reaction Catalysis in Fuel Cells

Developing a Parallel Blochl Code

Fine-Tuning Ambipolar Charge-Transport Properties of Organic Materials By Computational Design

The Mechanism of the Hammerhead Ribozyme RNA Cleavage Reaction: Determining Optimized Free Energy Reaction Paths from QM/MM Simulations

Collaborative Access Team: Pacific Northwest Cryo-EM Center (PNCC)