Quantum Simulation of Chemical Dynamics in Condensed Phases

University Of Texas At Austin, Austin TX

Investigators

Abstract

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5). Peter Rossky of the University of Texas, Austin, is supported by an award from the Theoretical and Computational Chemistry program to carry out research on quantum mechanical simulation of chemical dynamics in condensed phases. The research focuses on three project areas 1) the study of anionic water clusters, i.e. a water cluster with an extra electron; 2) the further development of an approximate method to include quantum effects in molecular dynamics simulations; 3) the study of the electronic and nuclear dynamics of conjugated organic polymers. The techniques developed by the PI and his research group are enhancing the ability of molecular modeling to be used as a tool in critical areas such as advanced materials design, pharmeceutical discovery and nanoscale enginering. The study of anionic clusters promises to increase our understanding of important atmospheric processes, while the applications to organic polymers provides insights needed to develop new photovoltaic materials.