Geva 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. 131, 034511 (2009).
  38. G. Hanna and E. Geva , Multidimensional Spectra via the Mixed Quantum-Classical Liouville Method: Signatures of Nonequilibrium Dynamics, J. Phys. Chem. B 113, 9278 (2009).
  39. P.L. McRobbie, G. Hanna, Q. Shi and E. Geva , Signatures of nonequilibrium solvation dynamics on multi-dimensional spectra, Acc. Chem. Res. 42, 1299 (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. 42, 1395 (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. A. 113, 10425 (2009).
  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.113, 9617 (2009).
  43. F.X. Vazquez, I. Navrotskaya, and E. Geva, Vibrational energy relaxation rates via the linearized semiclassical method without force derivatives, J. Phys. Chem. A.114, 5682 (2010).
  44. G. Hanna, and E. Geva , Computational study of the signature of hydrogen-bond strength on the infrared spectra of a hydrogen-bonded complex dissolved in polar liquid, Chem. Phys.370, 201 (2010).
  45. C.R. Baiz, P.L., K.J. Kubarych and E. Geva , Molecular theory and simulation of coherence transfer in metal carbonyls and its signature on multidimensional infrared spectra, J. Phys. Chem. B. 115, 5322 (2011).
  46. G. Hanna, and E. Geva , Signature of nonadiabatic transitions on the pump-probe infrared spectra of a hydrogen-bonded complex dissolved in a polar solvent: a computational study, J. Phys. Chem. B 115, 5191 (2011).
  47. C.R. Baiz, P.L., K.J. Kubarych, E. Geva, E.L. Sibert , Local-Mode Approach to Modeling Multidimensional Infrared Spectra of Metal Carbonyls, J. Phys. Chem. A. 115, 5354 (2011).
  48. K. Kwac, and E. Geva ,  A Mixed Quantum-Classical Molecular Dynamics Study of the Hydroxyl Stretch in Methanol/Carbon Tetrachloride Mixtures: Equilibrium Hydrogen-Bond Structure and Dynamics at the Ground State and the Infrared Absorption Spectrum, J. Phys. Chem. B 115, 9184 (2011).
  49. F. X. Vazquez, S. Talapatra, and E. Geva, Vibrational Energy Relaxation in Liquid HCl and DCl via the Linearized Semiclassical Method: Electrostriction versus Quantum Delocalization, J. Phys. Chem. A. 115, 9775 (2011).
  50. H. Phillips, S. H. Zheng, A. Hyla, R. Laine T. Goodson, E. Geva, and B. D. Dunietz ,  Ab Initio Calculation of the Electronic Absorption of Functionalized Octahedral Silsesquioxanes via Time-Dependent Density Functional Theory with Range-Separated Hybrid Functionals, J. Phys. Chem. A 116, 1137 (2012).
  51. K. Kwac, and E. Geva , Mixed Quantum-Classical Molecular Dynamics Study of the Hydroxyl Stretch in Methanol/Carbon-Tetrachloride Mixtures II: Excited State Hydrogen Bonding Structure and Dynamics, Infrared Emission Spectrum, and Excited State Lifetime, J. Phys. Chem. B 116, 2856 (2012).
  52. S. Zheng, H. Phillips, E. Geva, B. D. Dunietz. Ab Initio Study of the Emissive Charge Transfer States of Chromophore-Functionalized Silsesquioxanes J. Am. Chem. Soc., 134, 6944 (2012).
  53. H. L. Phillips, E. Geva, and B. D. Dunietz , Calculating Off-Site Excitations in Symmetric Donor-Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density Functionals, J. Chem. Theo. Comp. 8, 2661 (2012).
  54. S. H. Zheng, E. Geva, and B. D. Dunietz , Solvated Charge Transfer States of Functionalized Anthracene and Tetracyanoethylene Dimers: A Computational Study Based on a Range Separated Hybrid Functional and Charge Constrained Self-Consistent Field with Switching Gaussian Polarized Continuum Models, J. Chem. Theo. Comp 9, 1125 (2013).
  55. K. Kwac, and E. Geva , A Mixed Quantum-Classical Molecular Dynamics Study of anti-Tetrol and syn-Tetrol Dissolved in Liquid Chloroform: Hydrogen-Bond Structure and Its Signature on the Infrared Absorption Spectrum, J. Phys. Chem. B (submitted).
  56. M. H. Lee, B. D. Dunietz and E. Geva ,Calculation From First Principles of Intramolecular Golden-Rule Rate Constants for Photo-Induced Electron Transfer in Molecular Donor-Acceptor Systems, J. Phys. Chem. C (submitted).
  57. K. Kwac, and E. Geva ,Solvation dynamics of formylperylene dissolved in methanol-acetonitrile liquid mixtures: A molecular dynamics study, J. Phys. Chem. B (in press).