Quantum and Classical Approaches to Chemistry in Condensed Phases

在这个由化学部理论和计算化学计划支持的项目中，施瓦茨将使用量子力学和经典方法研究凝聚相和复杂系统中的化学反应动力学。PI将发展他现有的方法来扩展液体模式，以及量子Kramers方法来研究凝聚相化学反应的动力学。 一个新的酶系统将详细研究使用这种量子方法和经典的方法来发现复杂系统中的速率促进振动。 研究酶反应的动力学和寻找“促进振动”，解决化学和生物系统中的核心问题，例如这种振动的催化重要性。本项目在发展新理论和将其应用于各向同性流体系统以及高度各向异性环境（如酶）中的有趣和重要问题之间取得平衡。 这项研究将提供一种方法来预测量子效应很重要的化学反应的速率。 结果适用于生物系统以及化学和材料科学的其他分支中的系统，其中电子和质子转移反应是重要的。

In this project supported by the Theoretical and Computational Chemistry Program of the Chemistry Division, Schwartz will study chemical reaction dynamics in condensed phases and complex systems using both quantum mechanical and classical methods. The PI will develop his existing approach to extended modes in liquids as well as a quantum Kramers methodology for examining the dynamics of chemical reactions in condensed phases. A new enzymatic system will be studied in detail using both this quantum methodology and a classical approach to discover rate-promoting vibrations in complex systems. The investigation of the dynamics of enzyme reactions and the search for "promoting vibrations" addresses central problems in chemical and biological systems, such as the catalytic importance of such vibrations.This project presents a balance between developing new theory and applying it to interesting and important problems in both isotropic fluid systems as well as in highly anisotropic environments such as enzymes. The proposed research will provide an approach for predicting rates for chemical reactions in which quantum effects are important. The results are applicable to biological systems as well as to systems in other branches of chemistry and materials science where electron- and proton-transfer reactions are important.