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


EMSL Project ID
1796

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
1998-05-31
End Date
2001-09-30
Status
Closed

Team

Principal Investigator

Richard Friesner
Institution
Columbia University

Team Members

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

Robert Murphy
Institution
Schrodinger, Inc.

Daniel Mainz
Institution
California Institute of Technology

Benjamin Gherman
Institution
Columbia University

Harry Stern
Institution
Cornell University

Michael Beachy
Institution
Schrodinger, Inc.

William Goddard
Institution
California Institute of Technology

Related Publications

Cagin T, G Zamanakos, DT Mainz, and V Nagarajan. 1999. Recent Advances in Simulation of Dendritic Polymers. , vol. 543, Mat Res Soc, Los Angeles.
Friesner RA, M Baik, BF Gherman, V Guallar, ME Wirstam, RB Murphy, and SJ Lippard. 2003. "How Iron-Containing Proteins Control Dioxygen Chemistry: A Detailed Atomic Level Description Via Accurate Quantum Chemical and Mixed Quantum Mechanics/Molecular Mechanics Calculations.." Coordination Chemistry Reviews 238-239:267-290.
Gherman BF, BD Dunietz, DA Whittington, SJ Lippard, and RA Friesner. 2001. "Activation of the C-H Bond of Methane by Intermediate Q of Methane Monoozygenase: A Theoretical Study." Journal of the American Chemical Society 123(16):3836-3837.
Gherman BF, M Baik, SJ Lippard, and RA Friesner. 2004. "Dioxygen Activation in Methane Monooxygenase: A Theoretical Study." Journal of the American Chemical Society 126(9):2978-2990.
Guallar V, BF Gherman, SJ Lippard, and RA Friesner. 2002. "Dynamics of Alkane Hydroxylation at the Non-Heme Diiron Center in Methane Monooxygenase." Journal of the American Chemical Society 124(13):3377-3384.
Guallar V, BF Gherman, SJ Lippard, and RA Friesner. 2002. "Quantum Chemical Studies of Methane Monooxygenase: Comparision with P450 ." Current Opinion in Chemical Biology 6(2):236-242.
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.
Li Z, DV Potapenko, KT Rim, M Flytzani-Stephanopoulos, G Flynn, R Osgood, X Wen, and ER Batista. 2014. "Reactions of Deuterated Methanol (CD3OD) on Fe3O4(111)." Journal of Physical Chemistry C 119(2):1113-1120. doi:10.1021/jp510821g
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.