Chemical Dynamics at Solid Surfaces

耶鲁大学化学系的John Tully由化学系物理化学项目、多学科活动办公室(OMA)和材料科学系材料理论项目资助，研究固体表面的化学动力学。这个项目的中心是创建先进的理论建模工具，并应用这些工具来研究固体表面上的化学过程的动力学。混合量子-经典方法将被用来研究几个有实际意义的系统，如硅上的吸附，金属上的氢等。这项研究开发的理论工具可能对解释表面催化的实验和机理具有重要的意义，这具有重要的技术意义。

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.