Theory of Reactions in Solution and at Surfaces

科罗拉多大学博尔德分校的詹姆斯（凯西）海因斯（James Hynes）获得了化学系化学理论、模型和计算方法项目的支持，他在与水本身以及水内和水上的反应和动力学相关的物理化学中的几个前沿课题上构建理论并进行计算。 PI和他的学生将学习1）水，水溶液和水界面中的重定向和相关动力学，2）水中的振动动力学，以及3）水中和水中的化学反应。 理论方法包括分析理论发展、分子动力学模拟和电子结构计算。研究的一个重要目标是提供实验的微观解释，例如最近和未来的超快红外光谱实验，这些具有挑战性和目前知之甚少的主题。 这项研究对许多科学领域产生了广泛的影响。 第一个主题揭示并提供了一个实用的，有用的描述水-氢键重排的动力学在一系列的环境相关的许多化学和生物过程，如抗癌药物插入DNA。 第二个主题探讨了用于分析地球表面和大气中水环境的探测器。第三个主题涉及与天体生物学和太阳能转换有关的反应。该研究具有很大的教育成分，为研究生和博士后提供广泛的技术和思想多方面结合的培训。PI将研究的适当方面纳入研究生物理化学课程，荣誉普通化学课程，并适当简化，在他的半年期节目中为5至15岁的儿童及其父母举办的大学科普讲座。

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.