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(GC10)First Principles Methods for Predicting the Chemistry of Environmentally Relevant Systems


EMSL Project ID
1796a

Abstract

The long term objectives of this project are the development of integrated computational methods and software for modeling the chemistry of environmentally relevant systems. In order to model reactive chemistry in heterogeneous condensed media that characterizes environmentally relevant systems, a number of key core technologies will be developed and validated:

Project Details

Project type
Capability Research
Start Date
2003-09-12
End Date
2003-09-30
Status
Closed

Team

Principal Investigator

Richard Friesner
Institution
Columbia University

Team Members

Zhiyong Zhou
Institution
Columbia University

Valeria Molinero
Institution
California Institute of Technology

Maria Wirstam
Institution
Columbia University

Mu-Hyun Baik
Institution
Columbia University

Mamadou Diallo
Institution
California Institute of Technology

Francesco Faglioni
Institution
California Institute of Technology

Dean Philipp
Institution
California Institute of Technology

Enrique Batista
Institution
Los Alamos National Laboratory

Robert Nielsen
Institution
University of Washington

Yun Jang
Institution
California Institute of Technology

Mario Blanco
Institution
California Institute of Technology

Frank Rittner
Institution
Columbia University

Barry Dunietz
Institution
Columbia University

Richard Muller
Institution
Sandia National Laboratory

Wely Floriano
Institution
California Institute of Technology

Daniel Mainz
Institution
California Institute of Technology

Benjamin Gherman
Institution
Columbia University

William Goddard
Institution
California Institute of Technology

Related Publications

Lin S, M Blanco, and WA Goddard. 2003. "The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids." Journal of Chemical Physics 119(22):11792-11805.
Zhou Z, M Steigerwald, M Hybertsen, L Brus, and RA Friesner. 2004. "Electronic Structure of Tubular Aromatic Molecules Derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube." Journal of the American Chemical Society 126(11):3597-3607.
Zhou Z, RA Friesner, and L Brus. 2003. "Electronic Structure of 1 to 2 nm Diameter Silicon Core/Shell Nanocrystals: Surface Chemistry, Optical Spectra, Charge Transfer, and Doping." Journal of the American Chemical Society 125(50):15599-15607.