People
Last update: 4 February 2004

Gregory Voth

Email: voth@chemistry.utah.edu
Website: www.chem.utah.edu/faculty/voth
Group Website: voth.hec.utah.edu

Chemistry Professor, University of Utah
Director, Henry Eyring Center for Theoretical Chemistry
Ph.D., California Institute of Technology
Post-doctoral research fellowship, University of California, Berkeley

Contributions to Gaussian:
Lending expertise to areas where dynamic molecular properties are of importance.

• Theory and Simulation of Condensed Phase Dynamical Processes
• Proton and Electron Transport in Biological and Solution Phase Systems
• Muti-scale Simulation of Biomolecular Systems
• Charge Transfer Phenomena across Solid/Liquid Interfaces
• Ab initio Molecular Dynamics

A. M. Smondyrev and G. A. Voth, "Molecular Dynamics Simulation of Proton Transport Through the Influenza A Virus M2 Channel," Biophys. J., 83, (2002), 1987-1996

H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, "Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. III. Comparison with Born-Oppenheimer Dynamics," J. Chem. Phys. 117, (2002), 8694-8704

S. Izvekov, A. Mazzolo, K. VanOpdorp, and G. A. Voth, “ Ab initio Molecular Dynamics Simulation of the Cu(110)–Water Interface,” J. Chem. Phys. 114, (2001), 3248

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, (2001), 6913-6924

L. W. Ungar, M. D. Newton, and G. A. Voth, "Classical and Quantum Simulation of Electron Transfer Through a Polypeptide," J. Phys. Chem. 34 (1999) 7367.

U. W. Schmitt and G. A. Voth, "The Computer Simulation of Proton Transport in Water," J. Chem. Phys. 111, (1999), 9361-9381

C. D. Schwieters and G. A. Voth, "An Extension of Path Integral Quantum Transition State Theory to the Case of Nonadiabatic Activated Dynamics," J. Chem. Phys. 111 (1999) 2869.

D. Lu and G. A. Voth, "Molecular Dynamics Simulations of Human Carbonic Anhydrase II: Insights into Experimental Results and the Role of Solvation," Proteins, 33, (1998), 119-134

J. Cao and G. A. Voth, "The Formulation of Quantum Statistical Mechanics Based on the Feynman Path Centroid Density. II. Dynamical Properties", J. Chem. Phys. 100, (1994) 5106.

J. Cao and G. A. Voth, "The Formulation of Quantum Statistical Mechanics Based on the Feynman Path Centroid Density. I. Equilibrium Properties", J. Chem. Phys. 100, (1994) 5093.