Theory of Reactions in Solution and at Surfaces

科罗拉多大学博尔德分校的James(Casey)Hynes获得了化学系化学理论、模型和计算方法计划颁发的奖项，该奖项旨在构建与水本身以及水中和水上的反应和动力学相关的物理化学前沿课题的理论和计算。PI和他的学生将学习1)水、水溶液和水界面上的重定向和相关动力学，2)水中的振动动力学，以及3)水上和水中的化学反应。理论方法包括解析理论发展、分子动力学模拟和电子结构计算。这项研究的一个重要目标是提供对实验的微观解释，例如最近和未来的超快红外光谱实验，这些实验是具有挑战性的，目前了解得很少。这项研究对科学的许多领域都有广泛的影响。第一个主题揭示了与许多化学和生物过程相关的一系列环境中的水-氢键重排动力学，并提供了实用、有用的描述，例如将抗癌药物插入DNA。第二个主题探索用于分析地球表面和大气中的水环境的探测器。第三个主题涉及与天体生物学和太阳能转换相关的反应。这项研究有很大的教育成分，为研究生和博士后助理提供了多方面的技术和思想组合的培训。PI在研究生物理化学课程中纳入了适当的研究内容，在荣誉普通化学课程中，并在适当简化的情况下，在大学为5至15岁的儿童及其家长举办的两年一次的科普讲座中纳入了研究内容。

James (Casey) Hynes of the University of Colorado, Boulder is supported by an award by the Chemical Theory, Models and Computational Methods program in the Chemistry division to construct theories and perform calculations on several frontier topics in physical chemistry related to water itself and to reactions and dynamics within and on water. The PI and his students will study 1) reorientation and related dynamics in water, aqueous solution and at aqueous interfaces, 2) vibrational dynamics in water, and 3) chemical reactions on and in water. Theoretical methodologies include analytic theory development, molecular dynamics simulations and electronic structure calculations. One important goal of the research is to provide the microscopic interpretation of experiments, e.g. recent and future ultrafast infrared spectroscopic experiments, on these challenging and currently poorly understood topics. The research has a broad impact on many areas of science. The first topic sheds light on and provides a practical, useful description for the dynamics of water-hydrogen bond rearrangements in a range of environments relevant to many chemical and biological processes e.g. anti-cancer drug insertion into DNA. The second topic explores probes for the analysis of aqueous environments on the earth's surface and in the atmosphere. The third topic deals with reactions that are relevant to astrobiology and solar energy conversion. The research has a large educational component, providing extensive training of graduate students and postdoctoral associates in a multi-faceted combination of techniques and ideas. The PI incorporates appropriate aspects of the research in graduate physical chemistry courses, in an Honors General Chemistry course, and, with suitable simplification, in his biannual show in the university popular science lectures for children from 5 to 15 and their parents.