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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.




Igor Aronson Huck Chair Professor of Biomedical Engineering, Chemistry and Mathematics

Experiments and theory of nonequilibrium active materials

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

Stewart A. Mallory Assistant Professor of Chemistry

Computational, Theoretical, Materials.

Mark Maroncelli Distinguished Professor of Chemistry

Solvation and solvent effects on simple dynamics and chemical reactions in conventional solvents and ionic liquids

Lukas Muechler Assistant Professor of Chemistry

Materials, Computational Chemistry, Computational Condensed Matter Physics.

William G. Noid Professor of Chemistry

Statistical mechanics of soft materials and multi-scale modeling

Edward O'Brien Associate Professor of Chemistry and of the Institute for CyberScience

Theory and computation of molecular and cellular processes

Elvira Sayfutyarova Assistant Professor of Chemistry


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