Gregory A. Voth
THEORETICAL & PHYSICAL CHEMISTRY
Professor and Director, Henry Eyring Center for Theoretical Chemistry (b.1959)
B. S. University of Kansas, 1981
Ph.D. California Institute of Technology, 1987
IBM Post-doctoral Fellow, University of California,Berkeley, 1987-89.
Phone: (801) 581-7272

voth@chem.utah.edu

U of U Chemistry Faculty


Activities & Awards 

John Simon Guggenheim Memorial Fellowship, 2004-2005
Miller Visiting Professorship, University of California, Berkeley, 2003
University of Utah Faculty Fellow Award, 2000
Reilly Lecturer, University of Notre Dame, 1999
Frontiers of Chemistry Lecturer, Wayne State University, 1999
Elected Fellow of the American Association for the Advancement of Science, 1999
Elected Fellow of the American Physical Society, 1997
IBM Research Award 1997, 2003
Elected Fellow of the American Physical Society 1997 IBM Research Award 1997 Camille Dreyfus Teacher-Scholar Award, 1994-1999
Alfred P. Sloan Foundation Research Fellow, 1992-94
National Science Foundation Presidential Young Investigator Award, 1991-96
David and Lucile Packard Fellowship in Science & Engineering, 1990-95
Lilly Foundation Teaching Fellowship, 1990-91
Camille and Henry Dreyfus Distinguished New Faculty Award, 1989
Francis and Milton Clauser Doctoral Prize, California Institute of Technology, 1987
Herbert Newby McCoy Award, California Institute of Technology, 1986
Procter and Gamble Award, ACS, 1985

Research Interests 
Our research involves fundamental theoretical studies of the dynamics of complex, condensed matter systems. A primary goal of this research is the formulation of predictive mathematical theories to characterize important condensed phase dynamical problems. A second-and equally important-goal is to develop new theoretical methods which allow one to maximize the potential of the computer as a research tool. The latter methods are developed to probe complex phenomena through large-scale computer simulation. The overall goal of our effort is to advance the frontier of theoretical methodology in physical chemistry, while at the same time applying that methodology to highly complex systems of chemical, biological, material, and environmental relevance. The breadth and depth of research topics in our group is too great to be adequately described in the limited space allowed for this brochure. Please see the URL http://voth.hec.utah.edu for further information or contact our group directly.

Selected Publications

  • S. Jang and G. A. Voth, "Path Integral Centroid Variables and the Formulation of Their Exact Real Time Dynamics," J. Chem. Phys. 111, 2357-2370 (1999).
  • S. Jang and G. A. Voth, "A Derivation of Centroid Molecular Dynamics and Other Approximate Time Evolution Methods for Path Integral Centroid Variables," J. Chem. Phys. 111, 2371-2384 (1999)
 

Selected Publications (contin)

  • S. Jang and G. A. Voth, "A Derivation of Centroid Molecular Dynamics and Other Approximate Time Evolution Methods for Path Integral Centroid Variables," J. Chem. Phys. 111 , 2371-2384 (1999).

  • S. Jang and G. A. Voth, "Path Integral Centroid Variables and the Formulation of Their Exact Real Time Dynamics," J. Chem. Phys. 111 , 2357-2370 (1999).

  • U. W. Schmitt and G. A. Voth, "The Computer Simulation of Proton Transport in Water," J. Chem. Phys. 111, 9361-9381 (1999).
  • D. Matyushov and G. A. Voth, "Modeling the Free Energy Surfaces of Electron Transfer in Condensed Phases," J. Chem. Phys. 113, 5413-5424 (2000).
  • G. Ayton, S. Bardenhagen, P. McMurtry, D. Sulsky, and G. A. Voth, "Interfacing Continuum and Molecular Dynamics: An Application to Lipid Bilayers," J. Chem. Phys. 114, 6913-6924 (2001).
  • H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch, " Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals," J. Chem; Phys. 114, 9758-9763 (2001).
  • S. S. Iyengar, H. B. Schlegel, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, "Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. II. Generalization based on Mass-weighting, Idempotency, Energy Conservation, and Choice of Initial Conditions," J. Chem. Phys. 115, 10291-10302 (2001).
  • G. Ayton, A. M. Smondyrev, S. G. Bardenhagen, P. McMurtry, and G. A. Voth, "Calculating the Bulk Modulus for a Lipid Bilayer with Non-Equilibrium Molecular Dynamics Simulation," Biophys. J. 82, 1226-1238 (2002).
  • A. M. Smondyrev and G. A. Voth, "Molecular Dynamics Simulation of Proton Transport Near the Surface of a Phospholipid Membrane," Biophys. J. 82, 1460-1468 (2002).
  • A. M. Smondyrev and G. A. Voth, "Molecular Dynamics Simulation of Proton Transport Near the Surface of a Phospholipid Membrane," Biophys. J. 82 , 1460-1468 (2002).
  • G. Ayton and G. A. Voth, "Bridging Microscopic and Mesoscopic Simulations of Lipid Bilayers," Biophys. J. (in press, 2002).
  • Y. Wu and G. A. Voth, "A Computer Simulation Study of the Hydrated Proton in a Synthetic Proton Channel," Biophys. J. 85 , 864-875 (2003).
  • M . G. Del Popolo and G. A. Voth, "On the Structure and Dynamics of Ionic Liquids," J. Phys. Chem. B 108 , 1744-1752 (2004).
  • B. Ilan, E. Tajkhorshid, K. Schulten, and G. A. Voth, "The Mechanism of Proton Exclusion in Aquaporin Channels," Proteins: Structure, Function, and Bioinformatics 55 , 223-228 ( 2004).
  • S. Izvekov, M. Parrinello, C. J. Burnham, and G. A. Voth, "Effective Force Fields for Condensed Phase Systems from Ab Initio Molecular Dynamics: A New Method for Force-Matching," J. Chem. Phys. 120 , 10896-10913 (2004).
     
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