Quantum Simulation of Chemical Dynamics in Condensed Phases

该奖项是根据2009年《美国复苏和再投资法案》(公法111-5)提供资金的。得克萨斯大学奥斯汀分校的彼得·罗斯基得到了理论和计算化学项目的支持，他开展了凝聚态化学动力学的量子力学模拟研究。研究集中在三个项目领域：1)阴离子水团簇的研究，即带有额外电子的水团簇；2)进一步发展一种在分子动力学模拟中包括量子效应的近似方法；3)共轭有机聚合物的电子和核动力学研究。PI和他的研究小组开发的技术正在增强分子建模的能力，使其成为先进材料设计、药物发现和纳米工程等关键领域的工具。阴离子团簇的研究有望增加我们对重要大气过程的理解，而在有机聚合物中的应用则为开发新的光伏材料提供了必要的见解。

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.