Theoretical Study of Environmental Effects in Chemical Reaction Rates

该奖项是张博士化学博士后奖学金的启动资助增量。该研究将发展并应用理论和计算方法来研究不同环境下化学反应的反应动力学。经典动力学和量子动力学将应用于生物系统中质子和氢化物的转移。半经验分子轨道方法将被改进以处理溶液中的反应。描述金属表面大分子的新方法也将利用变分过渡态理论来探索这些系统中反应动力学的细节。从理论上预测环境对化学反应的影响是很重要的，因为它可以使我们更好地了解在环境条件下反应发生的速度。

This award is the starter grant increment of Dr. Truong's Postdoctoral Fellowship in Chemistry. The research will develop and apply theoretical and computational methods to study the reactive dynamics of chemical reactions in different environments. Classical dynamics and quantum dynamics will be applied to proton and hydride transfer in biological systems. Semiempirical molecular orbital methods will be modified to treat reactions in solution. New methods for describing marcromolecules on metallic surfaces will also be developed using a variational transition state theory for the purpose of probing the details of reactive dynamics in these systems. %%% The theoretical prediction of environment effects on chemical reactions is important because it can result in the better understanding of the rate at which reactions occur under environmental conditions.