研究领域

查看导师新发文章 （温馨提示：请注意重名现象，建议点开原文通过作者单位确认）

Physical theoretical and computational chemistry, chemical physics, reaction dynamics I am interested in theoretical methodologies and related computational algorithms for describing fundamental molecular physics. One research project involves the development of numerical strategies for representing molecular potential energy surfaces. Such surfaces are an important prerequisite for essentially all types of chemical dynamics simulation. Molecular potential surfaces may be generated from accurate, so-called ab initio, electronic structure calculations. The objective of the project is to develop robust numerical methods that take the raw ab initio data and construct interpolating mathematical models. Students involved in this work would gain experience in molecular and electronic structure theory, numerical methods, computer programing, and high performance computing. Another project involves the development of methods for describing reactive molecular collisions at the most detailed level possible in terms of quantum scattering theory. One aspect of this work, for example, is to calculate the probability of reaction given a certain distribution of energy among the reactants and products. Such probabilities, in turn, are used to calculate kinetic rate constants for elementary reaction steps.