John C. Tully

Yale University

Election Year: 1997
Primary Section: 14, Chemistry
Secondary Section: 33, Applied Physical Sciences
Membership Type: Member

Research Interests

The objective of my research is to achieve a theoretical understanding, at the molecular level, of dynamical processes such as energy transfer and chemical reaction at surfaces and in gas phase, condensed phase, and biological environments. This requires both the development of new theoretical and computational tools, and the application of these tools to complex chemical problems, with direct coupling to experiment wherever possible. One class of theoretical tools is mixed quantum-classical dynamics, which allow the extension of conventional molecular dynamics simulation methods to processes involving electronic transitions or quantum atomic motion. The development of mixed quantum-classical methods centers on the issue of self-consistent feedback between quantum and classical motions. Examples of applications of these techniques include the rates and pathways of energy flow in condensed phases and at surfaces, electron transfer reactions in liquids or at the liquid-solid interface, electron and proton transfer reactions in biological systems, and the competition between thermal and non-thermal reaction pathways in photochemistry.

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