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

华盛顿大学的奥列格·普雷日多得到了理论和计算化学计划的职业资助，该计划开发和使用非绝热分子动力学来研究由于非辐射弛豫导致的气相和溶液之间的化学反应活性的差异。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。作为其教育计划的一部分，Prezhdo将为本科物理化学课程配备统计力学的讲课模板和计算练习，开发研究生级别的专题课程，并与东欧大学在远程学习方面进行合作。与溶液中的化学事件相关的能量流动的分子机制将被用来处理凝聚相模拟的理论方法来研究。这些研究将揭示量子动力学效应在与材料和生物化学相关的过程中的重要性。这项研究与互补的教育活动密切相关，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.