Department of Chemistry

Theoretical Research

Penn State has a long tradition of excellence in theory and computational chemistry. Currently the research efforts span a range of expertise in basic theory, electronic structure calculations, statistical mechanics and multiscale modeling and cover most of the sub-disciplines within the Chemistry Department. Faculty are engaged in cutting edge research in statistical mechanics, systematic coarse graining, new electronic structure methods, prediction of chemical reaction mechanisms, solvation dynamics, materials simulations, nanophotonics, and modeling of molecular and cellular processes.

theoretical

Theoretical and Computational Chemistry Research Areas:

Computational and Biochemistry  |  Electronic Structure  |  Multiscale Modeling  |  Statistical Mechanics  |  Theoretical Method Development

Faculty
Assistant Professor of Chemistry and of Physics
Courtesy Faculty
Distinguished University Professor of Mechanical Engineering, Chemical Engineering, Engineering Science and Mechanics, Chemistry, Materials Science and Engineering and Director of the Materials Computation Center
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