Theoretical Study of Environmental Effects in Chemical Reaction Rates

这个奖项是张博士的启动补助金增量。 化学博士后奖学金。这项研究将发展 并应用理论和计算方法来研究 化学反应动力学在不同的 环境.经典动力学和量子动力学 应用于生物系统中的质子和氢化物转移。 半经验分子轨道方法将被修改， 在溶液中处理反应。描述的新方法 金属表面上的大分子也将被开发出来 使用变分过渡态理论， 探索这些系统中反应动力学的细节。 %%% 化学品环境效应的理论预测 反应是重要的，因为它可以导致更好的 了解反应发生的速率， 环境条件

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.