Contact Information

Office: WEL: 3.237
Phone: 512-471-3555

Peter J. Rossky

Professor, Faculty

Marvin K. Collie-Welch Regents Chair in Chemistry

Research Group

Rossky Group


PhD (Chemical Physics), Harvard University, 1978
BA, Cornell University, 1971


Fellow of the American Physical Society, the American Association for the Advancement of Science, and the American Academy of Arts & Sciences.


ACS Physical Division Award in Theoretical Chemistry


ACS Hildebrand Award in the Experimental and Theoretical Chemistry of Liquids


Member, U.S. National Academy of Sciences



Institute for Computational and Engineering Sciences; Center for Nano- and Molecular Science and Technology; Institute for Theoretical Chemistry; Department of Chemical Engineering; Texas Materials Institute

Condensed phase chemical dynamics

Research efforts are aimed at the elucidation of the fundamental molecular-level origins of chemical behavior in condensed phases and clusters. While most chemistry occurs in a condensed environment, a detailed mechanistic understanding presents a challenge since intimate interactions exist between many molecules, challenging theoretical and computational capabilities. Current specific research thrusts include topics with elements in chemical physics, biophysical chemistry, and materials science. These include:

  • Solvation effects on molecular conformations and solute electronic structure, including biomolecular hydration.
  • Molecular structure and exciton dynamics in electronically active molecular materials, particularly organic photovoltaics.
  • Theory and computational algorithms for quantum dynamics - electronic excited state relaxation in condensed phases; mechanistic photochemistry; nuclear quantum dynamics.

To realize this research plan, we emphasize realistic atomistic descriptions of complex molecular systems, and we focus on the development of both theoretical and computational approaches, founded in classical and quantum statistical mechanics and in electronic structure theory. Applications involve the development of algorithms and the implementation of numerical methods underlying effective computational solutions.

Representative Publications

A. E. Jailaubekov, A. Willard, J. R. Tritsch, W.-L. Chan, N. Sai, I. R. Gearba, L. G. Kaake, K. J. Williams, K. Leung, P. J. Rossky, X.-Y. Zhu, "Hot Charge Transfer Excitons Set the Time Limit for Charge Separation at Donor/Acceptor Interfaces in Organic Photovoltaics", Nature Materials 12, 66 (2013).


L. Mones, P. J. Rossky, and L. Turi,  “Quantum-Classical Simulation of Electron Localization in Negatively Charged Methanol Clusters”, J. Chem. Phys. 135, Art. Nbr. 084501 (2011).


M. J. Bedard-Hearn, F. Sterpone, P. J. Rossky, “Nonadiabatic Simulations of Exciton Dissociation in Poly-p-phenylenevinylene Oligomers, J. Phys. Chem. A 114, 7661 (2010).