Rossky, Peter J Ph.D.

Professor of Chemical Engineering
Marvin K. Collie-Welch Regents Chair in Chemistry
Director, Institute for Theoretical Chemistry

photo of Peter Rossy
Office: WEL 3.204A Mailing Address:
Phone: (512) 471-3555 The University of Texas at Austin
Fax: (512) 471-1624 Chem & Biochem Dept
Email: 200 E Dean Keeton St. Stop C0400
UT Mail: A5300 Austin, TX 78712-1589

Research Areas: Advanced Materials, Polymers & Nanotechnology                                                   and Modeling & Simulation

Research Group Website

Presentation for Prospective Graduate Students

Educational Qualifications

Ph.D., Chemical Physics, Harvard University (1978)
M.A., Cornell University, (1972)
B.S. Cornell University (1971)


Condensed phase chemical dynamics
The research in our group is aimed at the elucidation of the fundamental molecular-level origins of chemical behavior in condensed phases. Under these circumstances, the intimate interactions between molecules leads to both a complexity and a richness of phenomena. We emphasize realistic atomistic descriptions of complex molecular systems, and we focus on the development and application of theoretical and computational approaches to structural and dynamic chemical processes. These approaches are founded in classical and quantum statistical mechanics, and in quantum chemistry, as well as in the numerical methods underlying computer simulation.

Current topics of emphasis fall in several areas of chemical physics, biophysical chemistry, and materials science. In each case, establishing close contact with experimental observables is an essential feature of the calculations that we pursue. The chemistry problems that we are focused on include:

  • Chemistry in supercritical solvents
    • supercritical water as a reaction medium: role of solvent density heterogeneity on thermodynamics; reaction activation free energies; transport properties.
    • supercritical CO2-water interfacial systems: (NSF Science and Technology Center for Environmentally Responsible Solvents and Processes) origins of novel surfactant behavior
  • Environmental and intramolecular effects on electronic dynamics
    • electronic excited state dynamics and relaxation in condensed phases. Intramolecular electron transfer in both small molecules and proteins; carrier dynamics in semiconducting polymers; mechanistic photochemistry, interpretation of ultrafast spectroscopy.
  • Aqueous solvation effects on molecular conformation, intersolute interactions, and solute electronic structure, including biomacromolecular solvation.
    Mixed quantum-classical and semiclassical simulation approaches for condensed phase systems. Implementation of algorithms for treating nuclear quantum effects and electronic quantum decoherence.

Selected Publications

    • “Aqueous Ion Transport Properties and Water Reorientation Dynamics from Ambient to Supercritical Conditions”, J. Phys. Chem., 102, 3806 (1998).
    • “Solvent and Intramolecular Effects on the Absorption Spectrum of Betaine-30″, J. Phys. Chem. 104, 899 (2000).
    • “Functional Group Contributions to Partial Molar Compressibilities of Alcohols in Water,” J. Phys. Chem. B 104, 4210 (2000).
    • “Hydration Structure of the a-Chymotrypsin Substrate Binding Pocket: the Impact of Constrained Geometry,” Chemical Physics 258, 415 (2000).


Center for Nano- and Molecular Science and Technology
Institute for Theoretical Chemistry
Texas Institute for Computational and Applied Mathematics
Texas Materials Institute