Donald G. Truhlar

University of Minnesota, Minneapolis


Election Year: 2009
Primary Section: 14, Chemistry
Secondary Section: 13, Physics
Membership Type: Member

Research Interests

My research is in theoretical and computational physical chemistry with special emphases on reaction dynamics and quantum mechanics. I have studied the quantum mechanical, semiclassical, and classical treatment of chemical reactions and energy transfer processes and new methods for molecular modeling. We have spent considerable effort developing variational transition state theory and multidimensional tunneling methods for calculating reaction rates, algebraic variational methods for accurate quantum mechanical calculations of rearrangement scattering, and semiclassical methods for including coherence and decoherence in photochemical dyanamics. I have also studied electronic structure methods-both wave function theory and density functional theory-for calculating the potential energy surfaces and couplings needed for Born-Oppenheimer and electronically nonadiabatic processes. A special interest is the use of direct dynamics and efficient interfaces between electronic structure and dynamics. These methods have been applied to processes in the gas phase, in clusters, on metal surfaces, in solution, and in enzymes. Applications have been made to specific systems of both fundamental and practical importance, including problems in thermochemistry, combustion, photochemistry, atmospheric chemistry and the aqueous environment, catalysis, biochemistry, medicinal chemistry, neuroscience, and nanoparticles.

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