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迭戈·特罗亚获得了理论和计算化学项目颁发的职业奖，以表彰他对气体/有机表面反应动力学的理论理解。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，并且速度快数量级。这项工作对我们对基本化学反应动力学的理解以及特洛亚与佛罗里达州和德克萨斯州的几个拉美裔服务机构的参与都产生了更广泛的影响。这一教育项目包括两个部分：开发用于这些机构化学实验室的计算模块，以及将这些机构的西班牙裔学生纳入特罗亚所在机构的暑期研究项目。

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.