Aquisition of Computer Systems for Computational Chemistry and Chemical Physics

Emory University, Atlanta GA

Investigators

Abstract

With support from the Major Research Instrumentation (MRI) Program, Emory University will acquire a computer system for computational chemistry and chemical physics. This equipment will enhance research in the following areas: a) computational studies of reactions of O+, N+, O2+, N2+ with neutral molecules; b) photodecomposition reactions of small gas phase molecules; c) interfacing multimode to electronic structure codes; d) hydrocarbon combustion; e) chemistry important to propulsion systems; e) gas-surface reactions on silicon; f) spectroscopy and dynamics of van der Waals complexes; g) calibration and applications of the ONION method to transition metal complexes; h) gas-phase reactions of transition metal atoms, ions and clusters; i) reactions of transition metal complexes and full homogeneous catalytic cycles; j) force-field energy-free conformational analysis; k) friction and nanotribology; l) computational neuroscience; and m) pattern formation. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. These studies will have a significant impact in a number of areas, including biochemistry and materials sciences.