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Department of Chemistry
Theoretical Research
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.



Lasse Jensen Professor of Chemistry
Molecular plasmonics, surface/resonance enhanced vibrational spectroscopy, nonlinear optical properties

Gerald Knizia Assistant Professor of Chemistry
Theoretical electronic structure methods, reaction mechanisms

Mark Maroncelli Distinguished Professor of Chemistry
Solvation and solvent effects on simple dynamics and chemical reactions in conventional solvents and ionic liquids

William G. Noid Professor of Chemistry
Statistical mechanics of unfolded proteins

Edward P. O'Brien Associate Professor of Chemistry and of the Institute for CyberScience
Theory and computation of molecular and cellular processes

Courtesy Faculty

Vincent H. Crespi Distinguished Professor of Physics, of Materials Science and Engineering, and of Chemistry
Materials theory

Nikolay V. Dokholyan Vice Chair for Research and G. Thomas Passananti Professor of Pharmacology, of Biochemistry & Molecular Biology, and of Medicine
Molecular structural modeling and dynamic simulations of biological systems.

O C. Denise Okafor Assistant Professor of Biochemistry & Molecular Biology
Structural mechanisms of signaling and regulation in protein complexes 

Susan Sinnott Department Head Materials Science and Engineering Professor Materials Science and Engineering and of Chemistry
Computational modeling of 2D and solid materials

Adrianus van Duin Kenneth Kuan-Yun Kuo Early Career Professor of Mechanical and Nuclear Engineering and of Chemistry
Development and application of reactive force field methods