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New theoretical developments and computational studies of complex processes in environmental chemistry, waste containment, and biochemistry


EMSL Project ID
9597

Abstract

The proposed project brings together projects from different fields that share common theoretical and computational challenges. The grand challenge of the project is represented by (1) the scale of the problem that requires cutting edge computational technology, (2) the development of modern methods to study complex interactions, and (3) development of universal tools inspired by the broad mix of collaborators. The project is divided up into theoretical development and computational studies where current methods and new developments will be used to study complex problems in (1) Environmental chemistry; (2) Waste containment; and (3) Biochemistry. The theoretical developments will be in adding self-interaction corrections, using density functionals including self-exchange, implementing hybrid OEP and Meta-GGA functionals, exploring the time-dependent DFT and GW approximation, and building QM/MM schemes. The projects include redox reactions at transition metal oxide surfaces, chemical reactions at the interface between transition metals and solvated environments, self-trapped excitons mediated diffusion in amorphous silica and zirconia, chemical processes of bioactive glasses, large-scale simulations of ?nontherm? processes due to excited states in insulators, and protein-protien interfaces in solvents. The objective is to better characterize complex processes by providing an accurate description of the local electronic structure in a wide range of molecular environments.

Project Details

Project type
Capability Research
Start Date
2005-10-01
End Date
2008-10-05
Status
Closed

Team

Principal Investigator

L. Corrales
Institution
University of Arizona

Team Members

Pedro Augusto Franco Pinheiro Moreira
Institution
Universidade Estadual De Campinas

Nicholas Singh-Miller
Institution
Massachusetts Institute of Technology

Timo Thonhauser
Institution
Wake Forest University

James Knibloe
Institution
University of Arizona

Boris Kozinsky
Institution
Massachusetts Institute of Technology

Maxim Losev
Institution
St. Petersburg State University

Sergei Chumakov
Institution
Los Alamos National Laboratory

Aurora Clark
Institution
Washington State University

Nicola Bonini
Institution
Massachusetts Institute of Technology

Heather Kulik
Institution
Massachusetts Institute of Technology

Matthew Wander
Institution
Drexel University

Alastair Cormack
Institution
Alfred University

Nicola Marzari
Institution
Massachusetts Institute of Technology

Jincheng Du
Institution
University of North Texas

Andrei Panin
Institution
St. Petersburg State University

William Schief
Institution
University of Washington

Kieron Burke
Institution
Rutgers University

Margaret Gabriel
Institution
University of Washington

Alexandre Morozov
Institution
The Rockefeller University

Ram Devanathan
Institution
Pacific Northwest National Laboratory

David Baker
Institution
University of Washington

Eric Bylaska
Institution
Pacific Northwest National Laboratory

Hannes Jonsson
Institution
University of Iceland

Kiril Tsemekhman
Institution
University of Washington

Fei Gao
Institution
Pacific Northwest National Laboratory

Andrei Bandura
Institution
St. Petersburg State University

Robert Evarestov
Institution
St. Petersburg State University

Alain Chartier
Institution
Commissariat a L'Energie Nucleair