Theory of Solvation and Chemical Reaction Dynamics in Polar Media

这个女性职业发展研究机会奖项目是在理论化学和计算化学的子领域中的物理化学的一般领域。最近，Ladanyi教授一直在与科罗拉多大学的J.T.Hynes教授和俄勒冈州立大学的G.T.Evans教授合作研究溶液相反应动力学。她对这些项目的贡献主要涉及应用积分方程式方法来评估平衡溶剂化对反应自由能表面的影响。这一奖项将允许她的团队通过将计算机模拟方法应用于静态和动态溶剂化研究，并通过开发和应用分析动力学模型来研究非平衡溶剂化对化学反应速率的影响，从而扩大这项研究的范围。

This Research Opportunities for Women Career Advancement Award project is in the general area of Physical Chemistry in the subfield of Theoretical and Computational Chemistry. Recently Professor Ladanyi has been studying solution phase reaction dynamics in collaboration with Professor J. T. Hynes at the University of Colorado and Professor G. T. Evans at Oregan State University. Her contribution to these projects has mostly dealt with the application of integral equation approaches to evaluate the effects of equilibrium solvation on the reaction free energy surfaces. This award will allow her group to expand the scope of this research by applying computer simulation methods to the study of static and dynamic solvation and by developing and applying analytical dynamical models to the effects of non-equilibrium solvation on chemical reaction rates.