Theoretical and Computational Chemical Dynamics and Energetics

点击翻译按钮获取中文摘要

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