CAREER: Theoretical Investigation of Non-adiabatic Chemical Dynamics in Solution

华盛顿大学的Oleg Prezhdo得到了理论和计算化学计划的CAREER资助，以开发和使用非绝热分子动力学来研究由于非辐射弛豫而导致的气相和溶液相之间的化学反应性差异。 应用包括顺式二苯乙烯的光异构化和环化，以及与平流层臭氧消耗有关的二氧化氯的光化学。 作为他教育计划的一部分，Prezhdo将为本科物理化学课程配备统计力学的演讲模板和计算练习，开发研究生级别的专题课程，并与东欧大学合作进行远程学习。与溶液中的化学事件相关联的能量流的分子机制将被研究的理论方法开发来处理凝聚相模拟。 这些研究将揭示量子动力学效应在材料和生物化学相关过程中的重要性。 这项研究与补充教育活动密切相关，包括课程开发和国际合作。

Oleg Prezhdo of the University of Washington is supported by a CAREER grant from the Theoretical and Computational Chemistry Program to develop and employ nonadiabatic molecular dynamics to study differences in chemical reactivity between gas- and solution-phase due to nonradiative relaxation. Applications include the photoisomerization and cyclization of cis-stilbene, and the photochemistry of chlorine dioxide relevant to stratospheric ozone depletion. As part of his education plan, Prezhdo will equip undergraduate physical chemistry courses with lecture templates and computational exercises in statistical mechanics, develop a graduate-level special topics class, and collaborate with Eastern European universities on distance learning. Molecular mechanisms of energy flow associated with chemical events in solution will be investigated by theoretical methods developed to treat condensed phase simulations. These studies will reveal the importance of quantum dynamical effects in processes of relevance to materials and biochemistry. This research is closely aligned with complementary educational activities including course development and international cooperation.