Theory of Chemical Reactions in Solution and at Surfaces

科罗拉多大学博尔德分校的James T. (Casey) Hynes获得了理论与计算化学项目的一项奖励，致力于研究溶液和表面化学反应的理论和计算方法的发展。正在研究三个主题：正在研究环境对锥形交叉路口的影响；正在研究离子附近和DNA凹槽中的水分子动力学；在天体生物学领域中，对冰粒表面氨基酸分子形成的模拟正在进行。这项工作正在对许多科学领域产生更广泛的影响，从生物学到天体生物学，以及通过培养研究生研究人员。主题1将阐明并提供一个实用的、有用的描述激发态到基态的转变，通过两极环境中的锥形交叉点，这是一个非常普遍的现象，在化学的所有领域，包括生物光化学现象，如视觉。主题2：水合壳和DNA凹槽中的水动力学将为氢键动力学以及离子反应和药物插入DNA等微观细节带来新的见解。主题3涉及具有天体生物学和环境意义的气溶胶，它们分别与星际介质中氨基酸合成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的多方面技术组合的培训，并且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.