Gregory Schenter

Understanding structure-function relationship in enzymes by designing artificial enzymes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Bojana Ginovska

Project type

Large-Scale EMSL Research

We propose to study how the protein environment affects functionality by designing an artificial enzyme. We will investigate the artificial enzyme Rh-LmrR which comprises an Rh-based molecular…

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…

Molecular Computational Studies In Geochemistry and Environmental Chemistry

Lead Institution

Corning, Inc.

Principal Investigator

James Rustad

Project type

Capability Research

This project is focused on prediction of reaction rates, mechanisms, and associated isotopic fractionation factors of key processes in low-temperature geochemistry. Such processes can play a key role…

(fsd3)A study of massively parallel implementations of quantum statistical mechanics algorithms.

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Gregory Schenter

Project type

Capability Research

We will study the implementation of molecular quantum statistical mechanical algorithms on massively parallel architectures. We will initially investigate the implementation of Monte Carlo Feynman…

(gc1-2002)A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the Troposphere

Lead Institution

Purdue University

Principal Investigator

Joseph Francisco

Project type

Capability Research

An understanding of the mechanisms and kinetics of aerosol formation and ozone production in the troposphere are currently a high priority because they are recognized as two major effects of energy…

Development of Time-Dependent Quantum Reaction Dynamics for Surface Reactions

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Eric Bylaska

Project type

Large-Scale EMSL Research

We propose to develop multi-dimensional, state-of-the-art time-dependent quantum dynamics (TDQD) computational methods for catalytic surface reactions. Our aim is to obtain accurate initial-state…

Quantitative prediction of kink site formation rate on calcite and barite using metadynamics.

Lead Institution

Georgia Institute of Technology

Principal Investigator

Andrew Stack

Project type

Exploratory Research

Quantitative kinetic models in geochemistry are often hindered by a lack of knowledge of likely reaction pathways. Furthermore, experimental data of mineral surface reactions is often ambiguous,…

(gc3564)Nanostructure Formation, Aggregation, and Reactivity

Lead Institution

University at Albany, State University of New York

Principal Investigator

Michel Dupuis

Project type

Capability Research

This project is the outgrowth of several projects currently funded by DOE-BES at PNNL and ANL or new proposals co-authored by the participants and submitted to DOE?s Computational Nanoscience…

Spectroscopic studies of ambiphilic molecular complexes. Activation of small molecules with non-transition metal catalysis

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Thomas Autrey

Project type

Large-Scale EMSL Research

This project will provide fundamental insight into the catalytic activation and transformation of small molecules, e.g., H2, CO2, N2, CH4, by non-metal Lewis pairs in condensed phase environments…

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…

Bio-Inspired Homogeneous Catalysts for Energy Storage and Production

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Molly O'Hagan

Project type

Large-Scale EMSL Research

This proposal is in response to the Energy Materials and Processes Science Theme proposal call requesting resources to support three research programs at PNNL: the DOE Basic Energy Sciences &quot…

The Transformation of Tetrahedral to Octahedral Coordination in Anions of Interest in High-Level Tank Waste

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Jian-zhi Hu

Project type

Large-Scale EMSL Research

We propose to use nuclear magnetic resonance (NMR), Raman and Fourier transform-infrared (FT-IR) spectroscopy in combination with computational modeling to study the conversion of soluble tetrahedral…

Unraveling chemical speciation and interfacial dynamics in complex, heterogeneous
environments to efficiently process high-level radioactive wastes

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Jian-zhi Hu

We propose to use NMR in combination with computational modeling, to study the conversion of soluble tetrahedral aluminum (Al) species to octahedrally coordinated Al-bearing mineral precipitates…

Computational Design of Materials for Hydrogen Storage

Lead Institution

University of Iceland

Principal Investigator

Hannes Jonsson

Project type

Capability Research

We will carry out a series of theoretical calculations related to the storage of hydrogen in condensed matter for mobile applications. The principal goals of the study are to: A. Identify…

EMSL Science Overview

Gregory Schenter

Projects

Understanding structure-function relationship in enzymes by designing artificial enzymes

Computational Chemical Dynamics of Complex Systems

Molecular Computational Studies In Geochemistry and Environmental Chemistry

(fsd3)A study of massively parallel implementations of quantum statistical mechanics algorithms.

(gc1-2002)A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the Troposphere

Development of Time-Dependent Quantum Reaction Dynamics for Surface Reactions

Quantitative prediction of kink site formation rate on calcite and barite using metadynamics.

(gc3564)Nanostructure Formation, Aggregation, and Reactivity

Spectroscopic studies of ambiphilic molecular complexes. Activation of small molecules with non-transition metal catalysis

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

Bio-Inspired Homogeneous Catalysts for Energy Storage and Production

The Transformation of Tetrahedral to Octahedral Coordination in Anions of Interest in High-Level Tank Waste

Unraveling chemical speciation and interfacial dynamics in complex, heterogeneous
environments to efficiently process high-level radioactive wastes

Computational Design of Materials for Hydrogen Storage