Chemical Dynamics at Solid Surfaces

耶鲁大学化学系的约翰·塔利（John Tully）得到了 化学部的物理化学计划，由办公室 多学科活动（OMA）和材料理论计划 研究固体化学动力学 表面。该项目的中心是建立先进的理论 建模工具和应用这些工具来研究动态 固体表面的化学过程。混合量子-经典方法 将被用来研究几个系统的实际利益，如 吸附在硅上，氢吸附在金属上等。 在这项研究中开发的理论工具很可能是 在解释实验和表面机制的重要性 催化，这是非常技术相关性。

John Tully of the Chemistry Department of Yale University is funded by the Physical Chemistry Program of the Chemistry Division, by the Office of Multidisciplinary Activities (OMA) and by the Materials Theory program of the Division of Material Sciences to study chemical dynamics at solid surfaces. This project centers on the creation of advanced theoretical modeling tools and the application of these tools to study the dynamics of chemical processes at solid surfaces. Mixed quantum-classical methods will be used to study several systems of practical interest, such as adsorbates on silicon, hydrogen on metals and others. The theoretical tools developed in this research are likely to be of importance in the interpretation of experiments and mechanisms of surface catalysis, which is of great technological relevance.