Theoretical thermodynamic and kinetic studies of organic systems of interest

物理有机化学的研究涉及对有机反应的动力学和热力学的理解。这包括研究键断裂和形成的速度，以及在反应物转化为产物之前的顺序，以及在反应结束后，即达到平衡状态时，所有参与物种的比例。例如，如果要开发更好的全球大气污染研究模型，或者要设计或合成新药，这项研究是必不可少的。在尝试解释实验数据时，通常会出现问题，而在大多数情况下，这些数据只能通过高级量子化学方法从理论角度进行处理。化学研究的理论方法也允许对尚未测量的性质进行预测。我的计算物理有机化学研究项目旨在澄清关于某些有机反应在气相和非极性溶剂中的动力学机制的争议问题，并开发通用的方法来计算表征极性溶剂中的化学平衡的常数。

Research in physical organic chemistry involves the kinetic and thermodynamic understanding of organic reactions. This involves the study of how fast bonds are broken and formed, and in which order before reactants are transformed into products, as well as the study of the proportions of all the participating species once the reaction is over, i.e., the equilibrium state is reached. This research is essential if, for example, better models for the study of global atmospheric contamination are to be developed or new drugs are to be designed or synthesized. Questions normally arise in trying to interpret experimental data that in most cases can only be approached from a theoretical perspective by means of high-level quantum-chemical methods. The theoretical approach to research in chemistry also allows the prediction of properties not yet measured. My research program in computational physical organic chemistry aims at clarifying controversial issues regarding the kinetic mechanism of certain organic reactions in the gas phase and in non-polar solvents, and at developing generalized ways of calculating the constants that characterize chemical equilibrium in polar solvents.