Molecular Structure and Dynamics

在这项由NSF理论和计算化学项目资助的教师早期职业发展奖中，加州大学洛杉矶分校化学系的Daniel Neuhauser将研究分子结构和分子动力学三个不同研究领域的问题。所有这三个领域的工作都是基于大型矩阵有效对角化的相关数学方法。第一个区域使用量子蒙特卡罗方法来获得分子体系的精确电子波函数和势能面。第二个领域涉及分子动力学和散射的路径积分模拟的有效解，包括反应性和非反应性。第三个领域涉及蛋白质振动的简正模式的确定。Neuhauser的教学计划包括更加重视本科生研究，并将计算化学项目引入本科生课程。这三个研究领域中的每一个领域的工作都将扩大对许多重要化学反应所依据的基本过程的理解。选择在前两个领域进行初步研究的反应是因为它们与燃烧过程有关。蛋白质正常模式研究的目标之一，即第三个研究领域，是获得模拟光合作用所涉及的反应所需的信息。

In this Faculty Early Career Development Award funded by the Theoretical and Computational Chemistry Program at NSF, Daniel Neuhauser at the Chemistry Department of the University of California at Los Angeles will investigate problems in three distinct research areas in molecular structure and molecular dynamics. The work in all three areas is based on related mathematical approaches for the efficient diagonalization of large matrices. The first area uses a Quantum Monte-Carlo approach to obtain accurate electronic wavefunctions and potential energy surfaces for molecular systems. The second area involves efficient solutions of path-integral simulations of molecular dynamics and scattering, both reactive and non-reactive. The third area involves the determination of the normal modes for the vibrations of proteins. Neuhauser's teaching plans include an increased emphasis on undergraduate research and the introduction of computational chemistry projects into undergraduate coursework. The work in each of these three areas of research will extend the understanding of the fundamental processes which underlie many important chemical reactions. The reactions to be studied initially in the first two areas were chosen because of their relevance to combustion processes. One of the goals of the studies of the normal modes in proteins, the third research area, is to obtain information necessary for the simulation of reactions involved in photosynthesis.