Chemical Dynamics in Condensed Phases and at Surfaces

该奖项由2009年美国复苏和再投资法案(公法111-5)资助。耶鲁大学的John Tully得到化学系理论和计算化学项目的支持，从事研究，以促进我们对大分子、固体表面和凝聚相中动力学过程的原子水平的理解。该程序开发了新的理论和计算方法，并将它们应用于阐明感兴趣的有源电流复杂系统中的化学行为。环聚合物路径积分理论被用于将量子力学引入新一代分子动力学模拟技术中，包括发生在多个势能面上的过程。这一研究对光化学、催化、材料加工和生物学等许多重要科学领域产生了广泛的影响。妇女、代表性不足的少数群体成员和本科生积极参与这一研究方案。

This award is funded under the American Recovery and Reinvestment Act of 2009 (Public Law 111-5).John Tully of Yale University is supported by an award from the Theoretical and Computational Chemistry program within the Division of Chemistry to engage in research to advance our atomic-level understanding of dynamical processes in large molecules, at solid surfaces and in the condensed phase. The program develops new theoretical and computational methods, and applies them to elucidate chemical behavior in complex systems of active current interest. Ring polymer path integral theory is used to introduce quantum mechanics into the next generation of molecular dynamics simulation techniques, including processes that occurs on multiple potential energy surfaces.The research is having a broad impact on many important areas of science including photochemistry, catalysis, materials processing and biology. Women, members of under-represented minority gruops and undergradutes are actively involved in this research program.