(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
Released Data Link
Team
Principal Investigator
Team Members
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.