Center for Biophysical Modeling and Simulation                                                                                                                            

 Publications

of

GREGORY A. VOTH
(Cont.)

  1. J. Cao and G. A. Voth, "A New Perspective on Quantum Time Correlation Functions", J. Chem. Phys. 99, 10070-10073 (1993).
  2. J. Lobaugh and G. A. Voth, "Quantum Mechanical Calculations of Tunneling Rates in Condensed Phases Systems", in Reaction Dynamics in Clusters and Condensed Phases (Kluwer Academic Publishers, The Netherlands, 1994), pp. 411-422.
  3. D. H. Li and G. A. Voth, "Calculation of ESR Linewidths for Hydrogen Atom Impurities in Solid para-Hydrogen", J. Chem. Phys. 100, 1785-1796 (1994).
  4. Y.-C. Sun, H. Gai, and G. A. Voth, "Vibrational Energy Relaxation Dynamics of C–H Stretching Modes on the Hydrogen-Terminated H/C(111)1´1 Surface", J. Chem. Phys. 100, 3247-3252 (1994).
  5. J. Lobaugh and G. A. Voth, "A Path Integral Study of Electronic Polarization and Nonlinear Coupling Effects in Condensed Phase Proton Transfer Reactions", J. Chem. Phys. 100, 3039-3047 (1994).
  6. 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, 5093-5105 (1994).
  7. 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, 5106-5117 (1994).
  8. D. E. Sagnella, J. Cao, and G. A. Voth, "A Semiclassical Reactive Flux Method for the Calculation of Condensed Phase Activated Rate Constants", Chem. Phys. 180, 167-180 (1994).
  9. H. Gai and G. A. Voth, "First-Principles Molecular Dynamics Study of Surface Vibrations and Vibrational Mode Coupling on the H/Si(111)1´1 Surface", J. Chem. Phys. 101, 1734-1737 (1994).
  10. J. Cao and G. A. Voth, "The Formulation of Quantum Statistical Mechanics Based on the Feynman Path Centroid Density. III. Phase Space Formalism and Analysis of Centroid Molecular Dynamics", J. Chem. Phys. 101, 6157-6167 (1994).
  11. J. Cao and G. A. Voth, "The Formulation of Quantum Statistical Mechanics Based on the Feynman Path Centroid Density. IV. Algorithms for Centroid Molecular Dynamics", J. Chem. Phys. 101, 6168-6183 (1994).
  12. J. Cao and G. A. Voth, "The Formulation of Quantum Statistical Mechanics Based on the Feynman Path Centroid Density. V. Quantum Instantaneous Normal Mode Theory of Liquids", J. Chem. Phys. 101, 6184-6192 (1994).
  13. G. R. Haynes, G. A. Voth, and E. Pollak, "A Theory for the Activated Barrier Crossing Rate Constant in Systems Influenced by Space and Time Dependent Friction", J. Chem. Phys. 101, 7811-7822 (1994).
  14. J. B. Straus, A. Calhoun, and G. A. Voth, "Calculation of Solvent Free Energies for Heterogeneous Electron Transfer at the Water–Metal Interface: Classical versus Quantum Behavior", J. Chem. Phys. 102, 529-539 (1995).
  15. J. Cao and G. A. Voth, "Modeling Physical Systems by Effective Harmonic Oscillators: The Optimized Quadratic Approximation", J. Chem. Phys. 102, 3337-3348 (1995).
  16. J. Cao, C. Minichino, and G. A. Voth, "The Computation of Electron Transfer Rates: The Nonadiabatic Instanton Solution", J. Chem. Phys. 103, 1391-1399 (1995).
  17. G. A. Voth, "A Feynman Path Integral Formulation of Quantum Mechanical Transition State Theory", in New Trends in Kramers' Reaction Rate Theory, P. Talkner and P. Hänggi, eds. (Kluwer Academic Publishers, The Netherlands, 1995). (Invited)
  18. J. Cao and G. A. Voth, "A Theory for Time Correlation Functions in Liquids", J. Chem. Phys. 103, 4211-4220 (1995).
  19. R. Hernandez, J. Cao, and G. A. Voth, "On the Feynman Path Centroid Density as a Phase Space Distribution in Quantum Statistical Mechanics", J. Chem. Phys. 103, 5018-5026 (1995).
  20. C. P. Ursenbach and G. A. Voth, "Effect of Solvent on Semiconductor Surface Electronic States: A First-Principles Study", J. Chem. Phys. 103, 7569-7575 (1995).
  21. Y.-C. Sun, H. Gai, and G. A. Voth, "Vibrational Energy Relaxation Dynamics of Si–H Stretching Modes on Stepped H/Si(111)1´1 Surfaces", Chem. Phys. 200, 357-368 (1995).
  22. G. R. Haynes and G. A. Voth, "Reaction Coordinate Dependent Friction in Classical Activated Barrier Crossing Dynamics: When It Matters and When It Doesn't", J. Chem. Phys. 103, 10176-10182 (1995).
  23. J. Cao and G. A. Voth, "Semiclassical Approximations to Quantum Dynamical Time Correlation Functions" J. Chem. Phys. 104, 273-285 (1996).
  24. J. Lobaugh and G. A. Voth, "The Quantum Dynamics of an Excess Proton in Water", J. Chem. Phys.  104, 2056-2069 (1996).
  25. J. Cao, L. Ungar, and G. A. Voth, "A Novel Method for Simulating Quantum Dissipative Systems", J. Chem. Phys. 104, 4189-4197 (1996).
  26. G. A. Voth, "Path Integral Centroid Methods in Quantum Statistical Mechanics and Dynamics", Adv. Chem. Phys. 93, 135-218 (1996). (Invited)
  27. M. Pavese and G. A. Voth, "Pseudopotentials for Centroid Molecular Dynamics: Application to Self-Diffusion in Liquid para-Hydrogen", Chem. Phys. Lett.  249, 231-236 (1996).
  28. Y. Boroda and G. A. Voth, "A Theory for Adiabatic Electron Transfer Processes Across the Semiconductor/Electrolyte Interface", J. Chem. Phys. 104, 6168-6183 (1996).
  29. D. E. Sagnella and G. A. Voth, "The Structure and Dynamics of Hydronium in the Gramicidin Ion Channel", Biophys. J.  70, 2043-2051 (1996).
  30. G. A. Voth and R. M. Hochstrasser, "Transition State Dynamics and Relaxation Processes in Solution: A Frontier of Physical Chemistry", J. Phys. Chem. 100, 13034-13049 (1996) (Centennial Issue).
  31. A. Calhoun and G. A. Voth, "Electron Transfer Across the Electrode/Electrolyte Interface: Influence of Redox Ion Mobility and Counterions", J. Phys. Chem. 100, 10746-10753 (1996).
  32. J. Cao and G. A. Voth, "A Theory for the Quantum Activated Rate Constant in Dissipative Systems", Chem. Phys. Lett. 261, 111-116 (1996).
  33. A. Calhoun, M. Pavese, and G. A. Voth, "Hyper-Parallel Algorithms for Centroid Molecular Dynamics: Application to Liquid para–Hydrogen", Chem. Phys. Lett. 262, 415-420 (1996).
  34. J. Cao and G. A. Voth, "A Unified Framework for Quantum Activated Rate Processes: I. General Theory", J. Chem. Phys. 105, 6856-6870 (1996).
  35. L. W. Ungar, N. F. Scherer, and G. A. Voth, "Classical Molecular Dynamics Simulation of the Photoinduced Electron Transfer Dynamics of Plastocyanin", Biophys. J. 72, 5-17 (1997).
  36. J. Lobaugh and G. A. Voth, "A Quantum Model for Water: Equilibrium and Dynamical Properties", J. Chem. Phys. 106, 2400-2410 (1997).
  37. M. J. Murphy, G. A. Voth, and A. L. R. Bug, "Classical and Quantum Transition State Theory for the Diffusion of Helium in Silica Sodalite", J. Phys. Chem. 101, 491-503 (1997).
  38. J. Cao and G. A. Voth, "A Unified Framework for Quantum Activated Rate Processes: II. The Nonadiabatic Limit", J. Chem. Phys. 106, 1769-1779 (1997).
  39. C. P. Ursenbach, A. Calhoun, and G. A. Voth, "A First-Principles Simulation of the Water/Semiconductor Interface", J. Chem. Phys. 106, 2811-2818 (1997).
  40. C. Minichino and G. A. Voth, "Potential Energy Surfaces for Chemical Reactions: An Analytical Representation from Coarse Grained Data with an Application to Proton Transfer in Water", J. Phys. Chem.  101, 4544-4552 (1997).

 

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