CAREER: Theoretical studies of the dynamics of gas/organic-surface reactions

弗吉尼亚理工学院和州立大学的Diego Troya因对气体/有机表面反应动力学的理论理解的研究而获得了理论和计算化学项目的CAREER奖。该方法基于QM/MM（量子力学/分子力学）技术，其中QM部分使用半经验哈密顿量，比一些第一性原理方法更准确，而且速度更快。这项工作不仅对我们对基本化学反应动力学的理解产生了更广泛的影响，而且通过Troya与佛罗里达州和德克萨斯州的几个西班牙裔服务机构的合作，也产生了更广泛的影响。这个教育项目有两个部分：开发用于这些机构化学实验室的计算模块，以及在Troya所在机构的暑期研究项目中纳入来自这些机构的西班牙裔学生。

Diego Troya of Virginia Polytechnic Institute and State University is supported by a CAREER award from the Theoretical and Computational Chemistry program for research into the theoretical understanding of the dynamics of gas/organic-surface reactions. The work is focused on developing a consistent methodology to generate potential energy surfaces for the description of adiabatic gas radical/organic-surface reactions The method is based on using QM/MM (quantum mechanics/molecular mechanics) techniques in which the QM portion uses semiempirical Hamiltonians that are both more accurate than some first principles methods and orders of magnitude faster. The work is having a broader impact both on our understanding of basic chemical reaction dynamics and through Troya's involvement with several Hispanic serving institutions in Florida and Texas. This educational project has two parts: the development of computational modules for use in chemistry labs in these institutions, and the inclusion of Hispanic students from these institutions in a summer research program at Troya's home institution.