Molecular Structure and Dynamics

在这个教师早期职业发展奖资助的理论 和计算化学计划，丹尼尔诺伊豪泽在 位于洛杉矶的加州大学化学系将 研究分子生物学中三个不同研究领域的问题 结构和分子动力学。这三个领域的工作都是基于 有效对角化的相关数学方法 大矩阵第一个领域使用量子蒙特-卡罗方法， 获得精确的电子波函数和势能面 对于分子系统。第二个领域涉及有效的解决方案， 分子动力学和散射的路径积分模拟， 反应性和非反应性。第三个领域涉及确定 蛋白质振动的正常模式。 诺伊豪泽学说 计划包括更加重视本科生的研究， 将计算化学课题引入本科教学 课程作业 这三个研究领域的工作将扩大 理解的基本过程，其中许多重要的基础 化学反应。第一阶段初步研究的反应 选择了两个领域，因为它们与燃烧过程有关。 研究蛋白质的正常模式的目的之一， 第三个研究领域，是获得必要的信息， 光合作用中反应的模拟。

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.