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Michel Dupuis

Institution
University at Albany, State University of New York

Projects

(GC-2) Computational Thermochemistry and Benchmarking of Reliable Methods

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
David Feller
Project type
Capability Research
There is a critical need for thermodynamic data in the design of energy efficient processes in the chemical industry, as well as at U.S. Department of Energy (DOE) sites that are safe and have…

Experimental and Theoretical Studies of Reaction Pathways for the Breakdown of Chlorinated Hydrocarbon Molecules by Metal and Metal Oxide Nanoparticles(including PNNL Scope # 42184/44076, Baer/Amonette/Tratnyek Nano-Fe BES/EMSP project)

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
James Amonette
Project type
Large-Scale EMSL Research
Metal and metal-oxide nanoparticles have been shown to have high reactivity towards a variety of chemical species, including chlorinated hydrocarbons and reducible oxyanions that frequently…

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…

Electronic Transfer Calculations for the Hemes of Flavocytochrome c3

Lead Institution
Intel Corporation
Principal Investigator
Dayle Smith
Project type
Exploratory Research
As part of the DOE Office of Science Program Notice 01-21 for Advanced Modeling and Simulation of Biological Systems, we have received funding for development of new large-scale electron transfer…

(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…

(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…

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…

(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…

(EMSL34)Parameter Development and Initial MD Simulation of Flavocytochrome Ifc3

Lead Institution
Environmental Molecular Sciences Laboratory
Principal Investigator
Erich Vorpagel
Project type
Capability Research
As part of the DOE Office of Science Program Notice 01-21 for Advanced Modeling and Simulation of Biological Systems, we have received funding for development of new modeling capabilities for the…

(gc3564)Nanostructure Formation, Aggregation, and Reactivity

Lead Institution
Argonne National Laboratory
Principal Investigator
Larry Curtiss
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…

Molecular Energetics of Clustered Damage Sites in DNA

Lead Institution
Heriot-Watt University
Principal Investigator
Maciej Gutowski
Project type
Capability Research
The objective of this project is to use state-of-the-art computational chemistry models to obtain molecular insight and characterization of the structure, energetics, and spectroscopy of singly and…

Controlling the Thermal and Non-Thermal Reactivities of Metal Oxide Structures Through Nanoscaling - Controlling Reactivities of Metal Oxide Strcutures(Mike Henderson's BES Project - 43626)

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Michael Henderson
Project type
Exploratory Research
The constrained dimensions in nanoscaled materials produces unique chemical properties that will form the basis for important new technologies. A key scientific challenge is to understand how to…

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 …

Charge Transfer, Transport, and Reactivity in Complex Molecular Environments

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Ram Devanathan
Project type
Large-Scale EMSL Research
Proton transport in polymer electrolyte membranes (PEMs) for fuel cells is of fundamental scientific interest and holds practical importance, because of the efficient conversion of fuel chemical…

Proton Transport in Polymer Electrolyte Membranes

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
Ram Devanathan
Project type
Capability Research
This multi-disciplinary theory program aims to develop, implement and apply new theoretical and computational methods to advance our understanding of proton transport in polymer membranes. The…