Group Publications

 

 

  1. E. Geva and Q. Shi, Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations, J. Chem. Phys., Vol. 115, p. 9209 (2001)
  2. E. Geva, Optimization of Laser-Driven Intramolecular Hydrogen Transfer in The Presence of Dephasing, J. Chem. Phys., 116,1629(2002)
  3. Q. Shi and E. Geva, Centroid-based methods for calculating quantum reaction rate constants: Centroid sampling vs. centroid dynamics, J. Chem. Phys., 116, 3223 (2002).
  4. E. Geva, On the irreversible performance of a quantum heat engine, J. Mod. Optics, Vol. 49, p. 635 (2002).
  5. Q. Shi and E. Geva, Vibrational energy relaxation rate constants from linear response theory; J. Chem. Phys., 118, 7563 (2003).
  6. I. Navrotskaya, Q. Shi and E. Geva, Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations: Barrier crossing in an asymmetrical double-well, Israeli J. Chem. {42}, 225 (2002).
  7. Q. Shi and E. Geva, A relationship between semiclassical and centroid correlation functions, J. Chem. Phys. 118, 8173 (2003).
  8. Q. Shi and E. Geva, A semiclassical theory of vibrational energy relaxation in the condensed phase. J. Phys. Chem. A, 107 9059 (2003).
  9. Q. Shi and E. Geva, Vibrational energy relaxation in liquid oxygen from a semiclassical molecular dynamics simulation. J. Phys. Chem. A, 107 9070 (2003).
  10. Q. Shi and E. Geva, On the calculation of vibrational energy relaxation rate constants from centroid molecular dynamics simulations. Journal of Chemical Physics, 119 9030 (2003).
  11. Q. Shi and E. Geva, Stimulated Raman adiabatic passage in the presence of dephasing. Journal of Chemical Physics, 119 11773 (2003).
  12. Q. Shi and E. Geva, A new approach to calculating the memory kernel of the generalized quantum master equation for an arbitrary system-bath coupling. J. Chem. Phys.,119, 12063 (2003).
  13. Q. Shi and E. Geva, A semiclassical generalized quantum master equation for an arbitrary system-bath coupling, J. Chem. Phys., 120, 10647 (2004).
  14. Q. Shi and E. Geva, A derivation of the mixed quantum-classical Liouville equation from the inuence functional formalism, J. Chem. Phys., 121, 3393 (2004).
  15. Q. Shi and E. Geva, Nonradiative electronic relaxation rate constants from approximations based on linearizing the path-integral forward-backward action, J. Phys. Chem. A., 108, 6109 (2004).
  16. E. Geva, S. Jang and G. A. Voth, Quantum Rate Theory: A path integral centroid perspective, in Handbook on Material modeling, Volume 1, S. Yip (Editor).
  17. D. Wang and E. Geva, Protein structure and dynamics from single-molecule uorescence-resonance energy transfer, J. Phys. Chem. B., 109, 1626 (2005).
  18. Q. Shi and E. Geva, A comparison between different semiclassical approximations for optical response functions in nonpolar liquid solutions, J. Chem. Phys., 122, 064506 (2005).
  19. B. J. Ka, Q. Shi, E. Geva, Vibrational energy relaxation rates via the linearized semiclassical approximation: Applications to neat diatomic liquids and atomic-diatomic liquid mixtures, J. Phys. Chem., 109, 5527 (2005).
  20. J. Shang and E. Geva, A computational study of the correlations between structure and dynamics in free and surface-immobilized polymer chains, J. Phys. Chem. B 109, 16340 (2006).
  21. I. Navrotskaya and E. Geva, The influence of nonbilinear system-bath coupling on quantum-mechanical activated rate processes, Chem. Phys. 322 (2006), [Invited paper for a special issue on Real time dynamics in complex systems].
  22. B. J. Ka and E. Geva, Vibrational energy relaxation of polyatomic molecules in liquid solution via the linearized semiclassical method, J. Phys. Chem. A 110, 9555 (2006).
  23. M-L Zhang, B. J. Ka, and E. Geva, Nonequilibrium quantum dynamics in the condensed phase via the generalized quantum master equation, J. Chem. Phys. 125, 044106 (2006).
  24. B. J. Ka, M-L Zhang, and E. Geva, Homogeneity and Markovity of electronic dephasing in liquid solutions, J. Chem. Phys. 125, 124509 (2006).
  25. B. J. Ka and E. Geva, Classical vs. quantum vibrational energy relaxation pathways in solvated polyatomic molecules, J. Phys. Chem. A 110, 13131 (2006).
  26. B. J. Ka and E. Geva, A nonperturbative calculation of nonlinear spectroscopic signals in liquid solution, J. Chem. Phys. 125, 214501 (2006).
  27. I. Navrotskaya and E. Geva, Vibrational energy relaxation rates of  H2 and D2  in liquid argon via the linearized semiclassical method, J. Phys. Chem. A 111, 460. (2007)
  28. J. Shang and E. Geva, A computational study of a single surface-immobilized two-stranded coiled-coil polypeptide, J. Phys. Chem. B 111, 4178. (2007)
  29. J. Shang and E. Geva, Extracting the time scales of conformational dynamics from single-molecule single-photon fluorescence statistics, J. Phys. Chem. B 111, 4220
  30. I. Navrotskaya and E. Geva , A comparison between the Landau-Teller and flux-flux methods for computing vibrational energy relaxation rate constants in the condensed phase, J. Chem. Phys.  127, 054504 (2007) .
  31. E. Geva , Calculation of vibrational energy relaxation rates in liquid solution via the linearized semiclassical method, in Dynamics of Open Quantum Systems, Hughs (Editor), 2007.
  32. G. Hanna and E. Geva , Isotope Effects on the Vibrational Relaxation and Multidimensional Infrared Spectra of the Hydrogen Stretch in a Hydrogen-Bonded Complex Dissolved in a Polar Liquid , J. Phys. Chem. B 112, 15793 (2008).
  33. Q. Shi and E. Geva , A Comparison between different semiclassical approximations for optical response functions in nonpolar liquid solution. II. The signature of excited state dynamics on two-dimensional spectra, J. Chem. Phys. 129, 124505 (2008).
  34. G. Hanna and E. Geva , Computational Study of the One and Two Dimensional Spectra of a Vibrational Mode Strongly Coupled to Its Environment: Beyond the Cumulant and Condon Approximations, J. Phys. Chem. B 112, 12991 (2008).
  35. G. Hanna and E. Geva , Vibrational Energy Relaxation of a Hydrogen-Bonded Complex Dissolved in a Polar Liquid via the Mixed Quantum-Classical Liouville Method, J. Phys. Chem. B 112, 4048 (2008).
  36. E. Geva and J. Shang , Conformational structure and dynamics from single-molecule FRET, in Springer Series, Chem. Phys., Volume 93, 2008.
  37. Q. Shi and E. Geva , A self-consistent treatment of electron transfer in the limit of strong friction via the mixed quantum classical Liouville method, J. Chem. Phys., Volume XX, 2009.
  38. G. Hanna and E. Geva , Multidimensional Spectra via the Mixed Quantum-Classical Liouville Method: Signatures of Nonequilibrium Dynamics, J. Phys. Chem. B, Volume XX, 2009.
  39. P.L. McRobbie, G. Hanna, Q. Shi and E. Geva , Signatures of nonequilibrium solvation dynamics on multi-dimensional spectra, Acc. Chem. Res., Volume XX, 2009.
  40. C.R. Baiz, P.L. McRobbie, J.M. Anna, E. Geva and K.J. Kubarych , Two-Dimensional Infrared Spectroscopy of Metal Carbonyls, Acc. Chem. Res., Volume XX, 2009.
  41. P.L. McRobbie and E. Geva , A benchmark study of different methods for calculating one- and two-dimensional optical spectra, J. Phys. Chem. B. (Submitted).
  42. C.R. Baiz, P.L. McRobbie, N.K. Preketes, K.J. Kubarych and E. Geva , Two-dimensional infrared spectroscopy of dimanganese decacarbonyl and its photoproducts: An ab-inito study, J. Phys. Chem. A. (Submitted).

Copyright © 2001, 2002 Eitan Geva
Professor Eitan Geva, Department of Chemistry, University of Michigan
930 N. University, Ann Arbor MI, 48109-1055, U.S.A.
Phone: (734) 763-8012 (W), Fax: (734) 647-4865, E-mail: eitan@umich.edu