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John Stanton, Acting Director
Department of Chemistry & Biochemistry, A5300
Welch Hall, Room 3.208A
The University of Texas at Austin
Austin, Texas 78712

TEL: (512)471-5903
FAX: (512)471-8839
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benzeneThe Institute for Theoretical Chemistry was established within the College of Natural Sciences in 1979 to provide a focal point for theoretical and computational chemistry research at The University of Texas at Austin in Austin, Texas. The Institute is comprised of faculty members from both the Department of Chemistry & Biochemistry and the Department of Chemical Engineering, along with their research groups of visiting scientists, postdoctoral fellows, and graduate students.


betaine-30The Institute enhances research effectiveness and education via interchange of ideas and expertise through regular seminars and group meetings, exposing all members to the diverse set of chemical problems and theoretical methods pursued by the Institute faculty. Advanced computing is facilitated by the high performance computing facility on the Austin campus, the Texas Advanced Computing Center, a member of the National Partnership for Advanced Computational Infrastructure, sponsored by the National Science Foundation.


Associated Research Groups

bluebottonJames E. Boggs

  • Applications of molecular quantum intramolecular vibrational dynamics.
bluebottonRoger T. Bonnecaze

  • Interfacial phenomena, multiphase flows, particle deposition from fluids, microfluidics, nanoscale self-assembly.
bluebottonJames R. Chelikowsky

  • Computational Materials Science: advanced computational approaches to the structural and electronic properties of electronic materials such as semiconductor or metal films, nanoparticles and quantum dots, and dielectrics.
bluebottonVenkat Ganesan

  • Theoretical and computational studies of advanced materials; molecular mechanisms underlying the design of materials; thermodynamics and dynamics of self-assembly.
bluebottonGraeme Henkelman

  • Condensed matter dynamics: computational material science, chemical reaction pathways, algorithms for multiscale dynamics.
bluebottonGyeong S. Hwang

  • Development of strategies for multiscale modeling and simulation of materials processing with applications to microelectronics, nanotechnology, and fuel cells; gas-surface interactions; defect, dopant dynamics in semiconductors; solid-solid interfaces.
bluebottonDmitrii E. Makarov

  • Theory and computer simulation of quantum dynamics in condensed phases and polyatomic molecules; single molecule spectroscopy; quantum rate theory.
bluebottonF. Albert Matsen

  • Quantum theory of molecules and solids; superconductivity.
bluebottonPeter J. Rossky

  • Structure and dynamics in liquids/solutions; electronic dynamics in condensed phases; solvent effects in supercritical fluid chemistry; biomacromolecular hydration.
bluebottonIsaac C. Sanchez

  • Statistical thermodynamics of bulk and interfacial phenomena in polymer liquids, solutions and blends; solubility of fluids in polymers; computer simulation of polymer properties.
bluebottonJohn F. Stanton

  • Development and implementation of accurate methods, focusing on quantum many-body methods; application to molecular excited state structure, potential surfaces, and spectroscopy.
bluebottonThomas M. Truskett

  • Hydrophobic hydration and ordering in aqueous solution; nano-confined phases; complex fluids; granular packings and disordered media.
bluebottonRobert E. Wyatt

  • Chemical dynamics of molecular systems; quantum theory of chemical reactions; intramolecular energy redistribution; spectroscopy at high energies; numerical methods for large scale computational chemical dynamics.
bluebottonMuhammad H. Zaman

  • Statistical mechanics of protein-protein interactions; multiscale modeling and simulation of cellular and molecular dynamics.

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