Center for Biophysical Modeling and Simulation                                                                                                                            

 Publications

of

GREGORY A. VOTH

  1. G. A. Voth, R. A. Marcus, and A. H. Zewail, "The Highly Excited C-H Stretching States of CHD3, CHT3, and CH3D", J. Chem. Phys. 81, 5494-5507 (1984).
  2. G. A. Voth and R. A. Marcus, "Semiclassical Theory of Fermi Resonance Between Stretching and Bending Modes in Polyatomic Molecules", J. Chem. Phys. 82, 4064-4072 (1985).
  3. G. A. Voth and R. A. Marcus, "Semiclassical Dressed State Theory for the Vibrational Excitation of a Morse Oscillator by Radiation", J. Phys. Chem. 89, 2208-2213 (1985).
  4. S. M. Lederman, V. Lopez, G. A. Voth, and R. A. Marcus, "Quantum and Classical Energy Transfer Betweens Ligands of a Heavy Metal Atom", Chem. Phys. Lett. 124, 93-98 (1986).
  5. G. A. Voth and R. A. Marcus, "Adiabatically Reduced Coupled Equations for Intramolecular Dynamics Calculations", J. Chem. Phys. 84, 2254-2261 (1986).
  6. G. A. Voth, "On the Relationship of Classical Resonances to the Quantum Mechanics of Coupled Oscillator Systems", J. Phys. Chem. 90, 3624-3629 (1986).
  7. G. A. Voth, "Approximate Coupled Equations for Multiphoton Processes Induced by One or More Lasers", Chem. Phys. Lett. 129, 315-320 (1986).
  8. S. J. Klippenstein, G. A. Voth, and R. A. Marcus, "Iteratively Determined Effective Hamiltonians for the Adiabatically Reduced Coupled Equations Approach to Intramolecular Dynamics Calculations", J. Chem. Phys. 85, 5019-5026 (1986).
  9. G. A. Voth, "Quasidissipative Intramolecular Dynamics: An Adiabatically Reduced Coupled Equations Approach", J. Chem, Phys. 87, 5272-5279 (1987).
  10. G. A. Voth, "An Effective Golden Rule Decay Rate Expression for Quasidissipative IVR Processes", J. Chem. Phys. 88, 5547-5552 (1988).
  11. G. A. Voth, D. Chandler, and W. H. Miller, "Time Correlation Function and Path Integral Analysis of Quantum Rate Constants", J. Phys. Chem. 93, 7009-7015 (1989).
  12. S. M. Lederman, V. Lopez, V. Fairen, G. A. Voth, and R. A. Marcus, "Vibrational Energy Redistribution Across a Heavy Atom", Chem. Phys. 139, 171-184 (1989).
  13. G. A. Voth, D. Chandler, and W. H. Miller, "Rigorous Formulation of Quantum Transition State Theory and Its Dynamical Corrections", J. Chem. Phys. 91, 7749-7760 (1989).
  14. G. A. Voth, D. Chandler, and W. H. Miller, "A New Perspective on Quantum Mechanical Transition State Theory", in Quantum Simulations of Condensed Matter Phenomena , J. D. Doll and J. E. Gubernatis eds. (World Scientific, Singapore, 1990), pp. 391-400.
  15. G. A. Voth, "Analytic Expression for the Transmission Coefficient in Quantum Mechanical Transition State Theory", Chem. Phys. Lett. 170, 289-296 (1990).
  16. B. G. Sumpter, G. A. Voth, D. W. Noid, and B. Wunderlich, "Infrared Laser Induced Chaos and Conformational Disorder in a Model Polymer Crystal: Melting Versus Ablation", J. Chem. Phys. 93, 6081-6091 (1990).
  17. G. A. Voth, "On the Use of Feynman-Hibbs Effective Potentials to Calculate Quantum Mechanical Free Energies of Activation", J. Chem. Phys. 94, 4095-4098 (1991).
  18. G. A. Voth, "A Feynman Path Integral Approach for Calculating Quantum Rate Constants in Complex Systems", Ber. Bunsenges. Phys. Chem. 95, 393-399 (1991).   
  19. G. A. Voth and E. V. O'Gorman, "An Effective Barrier Model for Describing Quantum Mechanical Activated Rate Processes in Condensed Phases", J. Chem. Phys. 94, 7342-7352 (1991).
  20. D. H. Li and G. A. Voth, "A Feynman Path Integral Approach for Studying Intramolecular Effects in Proton Transfer Reactions", J. Phys. Chem. 95, 10425-10431 (1991).
  21. G. A. Voth, "Calculation of Equilibrium Averages with Feynman-Hibbs Effective Classical Potentials and Similar Variational Approximations", Phys. Rev. A 44, 5302-5305 (1991).
  22. H. Gai and G. A. Voth, "A Computer Simulation Method for Studying the Ablation of Polymer Surfaces by Ultraviolet Laser Radiation", J. Appl. Phys.  71, 1415-1420 (1992).
  23. J. B. Straus and G. A. Voth, "Studies on the Influence of Nonlinearity in Classical Activated Rate Processes", J. Chem. Phys. 96, 5460-5470 (1992).
  24. D. H. Li and G. A. Voth, "A Path Integral Einstein Model for Characterizing the Equilibrium States of Low Temperature Solids", J. Chem. Phys. 96, 5340-5353 (1992).
  25. G. R. Haynes and G. A. Voth, "Effect of Nonlinear Dissipation on Quantum Activated Rate Processes in Condensed Phases ", Phys. Rev. A15 46, 2143-2146 (1992).
  26. J. Lobaugh and G. A. Voth, "A Partial Averaging Strategy for Low Temperature Fourier Path Integral Monte Carlo Calculations", J. Chem. Phys. 97, 4205-4214 (1992).
  27. R. P. McRae, G. K. Schenter, B. C. Garrett, G. R. Haynes, G. A. Voth, and G. C. Schatz, "Critical Comparison of Approximate and Accurate Quantum Mechanical Calculations of Reaction Rates for a Model Activated Reaction in Solution", J. Chem. Phys. 97, 7392-7404 (1992).
  28. A. L. R. Bug, A. Wilson, and G. A. Voth, "Nonlinear Vibrational Dynamics of a Neon Atom in C60", J. Phys. Chem. 96, 7864-7869 (1992).
  29. J. Lobaugh and G. A. Voth, "Calculation of Quantum Activation Free Energies for Proton Transfer Reactions in Polar Solvents", Chem. Phys. Lett. 198, 311-315 (1992).
  30. G. A. Voth, "A Theory for Treating Spatially–Dependent Friction in Classical Activated Rate Processes", J. Chem. Phys. 97, 5908-5910 (1992).
  31. J. B. Straus, J. M. Gomez-Llorente, and G. A. Voth, "Manifestations of Spatially-Dependent Friction in Classical Activated Rate Processes", J. Chem. Phys.  98, 4082-4097 (1993).
  32. D. H. Li and G. A. Voth, "A Variational Model for the Thermodynamical and Structural Properties of Impurities in Low Temperature Solids", J. Chem. Phys. 98, 5734-5746 (1993).
  33. Y.–C. Sun and G. A. Voth, "Path Integral Calculation of Hydrogen Diffusion Rates on Metal Surfaces", J. Chem. Phys. 98, 7451-7458 (1993).
  34. G. R. Haynes, G. A. Voth, and E. Pollak, "A Theory for the Thermally Activated Rate Constant in Systems with Spatially Dependent Friction", Chem. Phys. Lett. 207, 309-316 (1993).
  35. H. Gai and G. A. Voth, "Vibrational Energy Relaxation Dynamics of Si–H Stretching Modes on the H/Si(111)1´1 Surface", J. Chem. Phys. 99, 740-743 (1993).
  36. J. B. Straus and G. A. Voth, "A Computer Simulation Study of Free Energy Curves in Heterogeneous Electron Transfer", J. Phys. Chem. 97, 7388-7391 (1993).
  37. G. A. Voth, "Feynman Path Integral Formulation of Quantum Mechanical Transition State Theory", J. Phys. Chem. 97, 8365-8377 (1993). (Invited Feature Article)
  38. D. Scharf, G. J. Martyna, D. H. Li, G. A. Voth, and M. L. Klein, "Nature of Lithium Trapping Sites in the Quantum Solids para-Hydrogen and ortho-Deuterium", J. Chem. Phys. 99, 9013-9020 (1993).
  39. I. Bhattacharya-Kodali and G. A. Voth, "Integral Equation Calculation of Solvent Activation Free Energies for Electron and Proton Transfer Reactions", J. Phys. Chem. 97, 11253-11257 (1993).
  40. G. R. Haynes and G. A. Voth, "The Dependence of the Potential of Mean Force on the Solvent Friction: Consequences for Condensed Phase Activated Rate Theories", J. Chem. Phys. 99, 8005-8008 (1993).

 

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