Theory of Chemical Reactions in Solution and at Surfaces

科罗拉多博尔德大学的詹姆斯·T(凯西)·海因斯获得了理论和计算化学项目颁发的奖项的支持，该奖项旨在开展研究溶液和表面化学反应的理论和计算方法的开发。正在研究三个主题：正在研究环境对锥形交叉点的影响；正在研究离子附近和DNA凹槽中的水分子动力学；正在进行对冰粒表面氨基酸分子形成的模拟，这是天体生物学领域感兴趣的。这项工作正在对从生物学到天体生物学的许多科学领域以及通过研究生研究人员的培训产生更广泛的影响。主题1将阐明并提供实用、有用的描述，通过极地环境中的锥形交叉点从激发态到基态的跃迁，这是化学的所有领域中的一种非常普遍的现象，包括视觉等生物光化学现象。主题2关于水化壳层和DNA沟槽中的水动力学将带来对氢键动力学以及离子反应和向DNA中插入药物的微观细节的新见解。专题3涉及具有天体生物学和环境意义的气溶胶，分别与在星际介质中合成氨基酸的可能机制和大气臭氧消耗有关。每个主题都将为学生提供处理复杂凝聚相反应性所需技术的多方面组合培训，每个主题都提供适合纳入以物理化学为中心的现代跨学科课程的特征。

James T. (Casey) Hynes of the University of Colorado Boulder is supported by an award from the Theoretical and Computational Chemistry program to carry out research on the development of theoretical and computational methods for the investigation of chemical reactions in solutions and at surfaces. Three topics are being investigated: the environment's influence on conical intersections is being studied; water molecule dynamics near ions and in the grooves of DNA are being investigated; and a simulation of the formation of amino acid molecules on the surface of icy particles, of interest in the field of astrobiology, is being carried out.This work is having a broader impact on many areas of science from biology to astrobiology as well as through the training of graduate student researchers. Topic 1 will shed light on and provide a practical, useful description for excited to ground state transitions via conical intersections in polar environments, a very general phenomenon in all areas of chemistry, including biophotochemical phenomena such as vision. Topic 2 on water dynamics in hydration shells and DNA grooves will bring new insight into hydrogen bond dynamics and the microscopic details of e.g. ionic reactions and drug insertion into DNA. Topic 3 deals with aerosols of astrobiological and environmental significance, respectively related to a possible mechanism for synthesizing amino acids in the Interstellar Medium and to atmospheric ozone depletion. Each topic will provide training of students in the multi-faceted combination of techniques necessary to deal with complex condensed phase reactivity, and each provides features suitable for incorporation into modern interdisciplinary courses centered on physical chemistry.