(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
Released Data Link
Team
Principal Investigator
Team Members
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.