Molecular Structure and Dynamics

分子结构和动力学

• 批准号: 9502106
• 负责人: Daniel Neuhauser
• 金额: $ 10.5万
• 依托单位: University of California-Los Angeles
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-04-15 至 1998-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9502106&HistoricalAwards=false
• 关键词: Molecular; Structure; Dynamics

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.

在这个由美国国家科学基金会理论与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。这三个领域的工作都是基于大矩阵有效对角化的相关数学方法。第一个领域使用量子蒙特卡罗方法获得分子系统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决方案，包括反应性和非反应性。第三个领域涉及蛋白质振动的正常模式的确定。Neuhauser的教学计划包括增加对本科生研究的重视，并在本科生课程中引入计算化学项目。这三个研究领域的工作将扩展对许多重要化学反应的基本过程的理解。选择在前两个领域首先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（第三个研究领域）是获得模拟光合作用反应所需的信息。