Theoretical and Computational Chemical Dynamics and Energetics

Donald Truhlar教授得到了理论与计算化学的资助，继续他在理论与计算化学动力学和能量学方面的研究。他将继续在以下领域进行研究：1)发展改进的处理量子反应散射的方法；2)继续研究硅藻-硅藻体系，包括HF-HF和H2-H2体系；3)建立了非水溶剂的溶剂化模型，并将其应用于溶液反应的变分过渡态处理；4)金属表面反应动力学；5)发展处理振动能量、振动配分函数和自由能的新技术和并行蒙特卡罗路径积分算法。Truhlar的研究目标是在分子水平上对化学动力学和溶剂化的基本理解。这项研究在大气和环境化学领域具有重要的战略意义

Professor Donald Truhlar is supported by a grant from the Theoretical and Computational Chemistry to continue his research in theoretical and computational chemical dynamics and energetics. He will continue his research in the following areas: 1) Development of improved methodologies for treating quantum reactive scattering; 2) Continued work on diatom-diatom systems including HF-HF and H2-H2 systems; 3) Work on solvation models for nonaqueous solvents, and their application to variational transition state treatments of reactions in solution; 4) Dynamics of reactions at metallic surfaces; and 5) Development of new techniques and parallel Monte Carlo path integral algorithms for treatment of vibrational energies, vibrational partition functions and free energies. Truhlar's research is aimed at a basic molecular level understanding of chemical dynamics and solvation. This research has important strategic implications in areas of atmospheric and environmental chemistry