Publications

Geva Group Publications

  1. Wang, Y.; Mulvihill, E.; Hu, Z.; Lyu, N.; Shivpuje, S.; Liu, Y.; Soley, M. B.; Geva, E.; Batista, V. S.; Kais, S.; Simulation of Open Quantum System Dynamics Based on the Generalized Quantum Master Equation on Quantum Computing Devices. J. Chem. Theory Comput., 2023 (in press).
  2. Saller, M. A. C.; Lai, Y.; Geva, E.; Cavity-Modified Fermi's Golden Rule Rate Constants from Cavity-Free Inputs. J. Phys. Chem. C, 2023, 127, 3154-3164.
  3. Lyu, N.; Mulvihill, E.; Soley, M.; Geva, E.; Batista, V.; Tensor-Train Thermo-Field Memory Kernels for Generalized Quantum Master Equations. J. Chem. Theory Comput., 2023, 19, 1111-1129.
  4. Lai, Y.; Geva, E.; Electronic Absorption Spectra from Off-Diagonal Quantum Master Equations. J. Chem. Phys., 2022, 157, 10411-10.
  5. Saller, M. A. C.; Lai, Y.; Geva, E.; An Accurate Linearized Semiclassical Approach for Calculating Cavity-Modified Charge Transfer Rate Constants. J. Phys. Chem. Lett., 2022, 13, 2330-2337.
  6. Mulvihill, E.; Geva, E.; Simulating the Dynamics of Electronic Observables via Reduced-Dimensionality Generalized Quantum Master Equations. J. Chem. Phys., 2022, 156, 044119-17.
  7. Tinnin, J.; Bhandari, S.; Zhang, P.; Geva, E.; Dunietz, B.; Sun, X.; Cheung, M.; Correlating Interfacial Charge Transfer Rates with Interfacial Molecular Structure in the Tetraphenyldibenzoperiflanthene/C70 Organic Photovoltaic System. J. Phys. Chem. Lett., 2022, 13, 763-769.
  8. Lai, Y.; Geva, E.; On Simulating the Dynamics of Electronic Populations and Coherences via the Quantum Master Equations Based on Treating Off-Diagonal Coupling Terms as a Small Perturbation. J. Chem. Phys., 2021, 155, 204101-19.
  9. Mulvihill, E.; Geva, E.; A Road Map to Various Pathways for Calculating the Memory Kernel of the Generalized Quantum Master Equation. J. Phys. Chem. B, 2021, 125, 34, 9834-9852.
  10. Mulvihill, E.; Lenn, K. M.; Gao, X.; Schubert, A.; Dunietz, B. D.; Geva, E.; Simulating Energy Transfer Dynamics in the Fenna-Matthews-Olson Complex via the Modified Generalized Quantum Master Equation. J. Chem. Phys., 2021, 154, 204109.
  11. Tinnin, J.; Aksu, H.; Tong, Z.; Zhang, P.; Geva, E.; Dunietz, B.; Sun, X.; Cheung, M.; CTRAMER: An Open-Source Software Package for Correlating Interfacial Charge Transfer Rate Constants with Donor/Acceptor Geometries in Organic Photovoltaic Materials. J. Chem. Phys., 2021, 154, 214108.
  12. Brian, D.; Liu, Z.; Dunietz, B. D.; Geva, E.; Sun, X.; Three-State Harmonic Models for Photoinduced Charge Transfer. J. Chem. Phys., 2021, 154, 174105.
  13. Saller, M. A. C.; Kelly, A.; Geva, E.; Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Cavity-Modified Molecular Dynamics. J. Phys. Chem. Lett., 2021, 12, 3163-3170.
  14. Gao, X.; Geva, E.; Improving the Accuracy of Quasiclassical Mapping Hamiltonian Methods by Treating the Window Function Width as an Adjustable Parameter. J. Phys. Chem. A, 2021, 124, 11006-11016.
  15. Gao, X.; Geva, E.; A Nonperturbative Methodology for Simulating Multidimensional Spectra of Multiexcitonic Molecular Systems via Quasiclassical Mapping Hamiltonian Methods. J. Chem. Theory Comput., 2020, 16, 6491-6502.
  16. Bhandari, S.; Sarkar, S.; Schubert, A.; Yamada, A.; Payne, J.; Ptaszek, M.; Geva, E.; Dunietz, B.; Intersystem Crossing in Tetrapyrrolic Macrocycles. A First Principles Analysis. J. Phys. Chem. C, 2020 (in press).
  17. Han, J.; Zhang, P.; Aksu, H.; Maiti, B.; Sun, X.; Geva, E.; Dunietz, B. D.; Cheung, M. S.; On the Interplay Between Electronic Structure and Polarizable Force Fields when Calculating Solution-Phase Charge Transfer Rates. J. Chem. Theory Comput., 2020, 16, 6481-6490.
  18. Gao, X.; Lai, Y.; Geva, E.; Simulating Absorption Spectra of Multi-Excitonic Systems via Quasiclassical Mapping Hamiltonian Methods. J. Chem. Theory Comput. 2020, 16, 6465-6480.
  19. Hu, Z.; Tong, Z.; Cheung, M.; Dunietz, B.; Geva, E.; Sun, X.; Photoinduced Charge Transfer Dynamics in Carotenoid-Porphyrin-C60 Triad via the Linearized Semiclassical Nonequilibrium Fermi's Golden Rule. J. Phys. Chem. B 2021, 124, 6579-6591.
  20. Tong, Z.; Gao, X.; Cheung, M. S.; Dunietz, B. D.; Geva, E.; Sun, X.; Charge transfer rate constants for the carotenoid-porphyrin-C60 molecular triad dissolved in tetrahydrofuran: The spin-boson model vs the linearized semiclassical approximation. J. Chem. Phys. 2021, 65YET2021, 044105.
  21. Tinnin, J.; Bhandari, S.; Zhang,P.; Aksu, H.; Maiti, B.; Geva, E.; Dunietz, B. D.; Sun, X.; Cheung, M. S.; Molecular-Level Exploration of the Structure-Function Relations Underlying Interfacial Charge Transfer in the Subphthalocyanine/C60 Organic Photovoltaic System. Phys. Rev. Applied 2020, 13, 054075.
  22. Liu, Y.; Gao, X.; Lai, Y.; Mulvihill, E.; Geva, E.; Electronic Dynamics through Conical Intersections via Quasiclassical Mapping Hamiltonian Methods. J. Chem. Theory Comput. 2020, 16, 7, 4479-4488.
  23. Gao, X.; Saller, M. A. C.; Liu, Y.; Kelly, A.; Richardson, J. O.; Geva, E.; Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Electronically Nonadiabatic Molecular Dynamics. J. Chem. Theory Comput. 2020, 16, 5, 2883-2895.
  24. Aksu, H.; Schubert, A.; Bhandari, S.; Yamada, A.; Geva, E.; Dunietz, B. D.; On the Role of the Special Pair in Photosystems as a Charge Transfer Rectifier. J. Phys. Chem. B 2020, 124, 10, 1987-1994.
  25. Song, Y.; Schubert, A.; Liu, X.; Bhandari, S.; Forrest, S. R.; Dunietz, B. D.; Geva, E.; Ogilvie, J. P.; Efficient Charge Generation via Hole Transfer in Dilute Organic Donor–Fullerene Blends. J. Phys. Chem. Lett. 2020, 11, 6, 2203-2210.
  26. Aksu, H.; Schubert, A.; Geva, E.; Dunietz, B. D.; Explaining Spectral Asymmetries and Excitonic Characters of the Core Pigment Pairs in the Bacterial Reaction Center Using a Screened Range-Separated Hybrid Functional. J. Phys. Chem. B 2019, 123, 42, 8970-8975.
  27. Mulvihill, E.; Gao, X.; Liu, Y.; Schubert, A.; Dunietz, B. D.; Geva, E.; Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics. J. Chem. Phys. 2019, 151, 074103.
  28. Mulvihill, E.; Schubert, A.; Sun, X.; Dunietz, B. D.; Geva, E. A Modified Approach for Simulating Electronically Nonadiabatic Dynamics via the Generalized Quantum Master Equation. J. Chem. Phys. 2019, 150, 034101.
  29. Sun, X; Zhang, P.; Lai, Y.; Williams, K. L.; Cheung, M.; Dunietz, B. D.; Geva, E. A Computational Study of Charge Transfer Dynamics in The Carotenoid-Porphyrin-C60 Molecular Triad Solvated in Explicit Tetrahydrofuran And Its Spectroscopic Signature. J. Phys. Chem. C 2018, 122 (21), 11288-11299.
  30. Kananenka, A.; Sun, X.; Schubert, A.; Dunietz, B.; Geva, E. A Comparative Study of Different Methods for Calculating Electronic Transition Rates. J. Chem. Phys. 2017, 148, 102304.
  31. Maiti, B.; Schubert, A.; Sarkar, S.; Bhandari, S.; Wang, K.; Li, Z.; Geva, E.; Twieg, R. J.; Dunietz, B. Enhancing Charge Mobilities in Organic Semiconductors by Selective Fluorination: A Design Approach Based on a Quantum Mechanical Perspective. Chem. Sci. 2017, 8, 6947-6953.
  32. Jafari, M.; Welden, A.; Williams, K.; Winograd, B.; Mulvihill, E.; Hendrickson, H. P.; Lenard, M.; Gottfried, A.; Geva, E. Compute-to-Learn: Authentic Learning via Development of Interactive Computer Demonstrations within a Peer-Led Studio Environment. J. Chem. Educ. 2017, 94, 1896-1903.
  33. Sarkar, S.; Hendrickson, H. P.; Lee, D.; DeVine, F.; Jung, J.; Geva, E.; Kim, J.; Dunietz, B. Phosphorescence in Bromobenzaldehyde Can be Enhanced Through Intramolecular Heavy Atom Effect. J. Phys. Chem. C 2017, 121, 3771-3777.
  34. Kananenka, A.; Hsieh, C.-Y.; Cao, J.; Geva, E. Accurate Long-Time Mixed Quantum-Classical Liouville Dynamics via the Transfer Tensor Method. J. Phys. Chem. Lett. 2016, 7, 4809-4814.
  35. McRobbie, P.; Geva, E. Coherent Control of Population Transfer via Linear Chirp in Liquid Solution: The Role of Motional Narrowing. J. Phys. Chem. A 2016, 120, 3015-3022.
  36. Lee, M.; Geva, E.; Dunietz, B. The Effect of Disorder on Interfacial Charge-Transfer States in the Phthalocyanine/Fullerene Organic Photovoltaic System. J. Phys. Chem. A 2016, 120, 2970-2975.
  37. Geva, E.; Ruhman, S. Tribute to Ronnie Kosloff. J. Phys. Chem. A 2016, 120, 2941−2942.
  38. Sun, X.; Geva, E. Non-Condon Nonequilibrium Fermi's Golden Rule Rates from the Linearized Semiclassical Method. J. Chem. Phys. 2016, 145, 064109.
  39. Sun, X.; Geva, E. Non-Condon Equilibrium Fermi's Golden Rule Electronic Transition Rate Constants via the Linearized Semiclassical Method. J. Chem. Phys. 2016, 144, 244105.
  40. Sun, X.; Geva, E. Nonequilibrium Fermi’s Golden Rule Charge Transfer Rates via the Linearized Semiclassical Method. J. Chem. Theory Comput. 2016, 12, 2926-2941.
  41. Sun, X.; Geva, E. Exact vs. Asymptotic Spectral Densities in The Garg-Onuchic-Ambegaokar Charge Transfer Model and its Effect on Fermi's Golden Rule Rate Constants. J. Chem. Phys. 2016, 144, 044106.
  42. Sun, X.; Geva, E. Equilibrium Fermi’s Golden Rule Charge Transfer Rate Constants in the Condensed Phase: The Linearized Semiclassical Method vs Classical Marcus Theory. J. Phys. Chem. A 2016, 120, 2976-2990.
  43. Wilcox, D.; Lee, M.; Sykes, M.; Niedringhaus, A.; Geva, E.; Dunietz, B.; Shtein, M.; Ogilvie, J. Ultrafast Charge-Transfer Dynamics at the Boron Subphthalocyanine Chloride/C60 Heterojunction: Comparison between Experiment and Theory. J. Phys. Chem. Lett. 2015, 6, 569–575.
  44. Talapatra, S.; Geva, E. Vibrational Lifetimes of Cyanide Ion in Aqueous Solution from Molecular Dynamics Simulations: Intermolecular vs Intramolecular Accepting Modes. J. Phys. Chem. B 2014, 118, 7395–7404.
  45. Lee, M.; Geva, E.; Dunietz, B. Donor-to-Donor vs. Donor-to-Acceptor Interfacial Charge Transfer States in the Phthalocyanine-Fullerene Organic Photovoltaic System. J. Phys. Chem. Lett. 2014, 5, 3810-3816.
  46. Talapatra, S.; Geva E. Vibrational Lifetimes of Cyanide Ion in Aqueous Solution From Molecular Dynamics Simulations: Intermolecular vs. Intramolecular Accepting Modes. J. Phys. Chem. B 2014, 118, 7395-7404.
  47. Zheng, Z.; Manna, A.; Hendrickson, H. P.; Hammer, M.; Song, C.; Geva, E.; Dunietz, B. Molecular Structure, Spectroscopy and Photo-Induced Kinetics in Tri-Nuclear Cyanide Bridged Complex in Solution: A First Principle Perspective. J. Am. Chem. Soc. 2014, 136, 16954–16957.
  48. Lee, M.; Geva, E.; Dunietz, B. Calculation from First Principles of Golden-Rule Rate Constants for Photo-Induce Subphthalocyanine/Fullerene Interfacial Charge Transfer and Recombination in Organic Photovoltaic Cells. J. Phys. Chem. C 2014, 118, 9780-9789.
  49. Vazquez, F. X.; Talapatra, S.; Sension, R. J.; Geva, E. The Entropic Origin of Solvent Effects on the Single Bond cZt-tZt Isomerization Rate Constant of 1,3,5-cis-Hexatriene in Alkane and Alcohol Solvents: A Molecular Dynamics Study. J. Phys. Chem. B 2014, 118, 7395-7404.
  50. Phillips, H.; Zheng, Z.; Geva, E.; Dunietz, B. D. Orbital Gap Predictions for Rational Design of Organic Photovoltaic Materials. Organic Electronics 2014, 15, 1509-1520.
  51. Kwac, K.; Geva, E. A Mixed Quantum-Classical Molecular Dynamics Study of anti-Tetrol and syn-Tetrol Dissolved in Liquid Chloroform II: Infrared Emission Spectra, Vibrational Excited-State Lifetimes, and Nonequilibrium Hydrogen-Bond Dynamics. J. Phys. Chem. B 2013, 117, 14457-14467.
  52. Kwac, K.; Geva, E. 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 2013, 117, 16493-16505.
  53. Lee, M.; Dunietz, B. D.; Geva, E. Calculation from First Principles of Intramolecular Golden-Rule Rate Constants for Photo-Induced Electron Transfer in Molecular Donor-Acceptor Systems. J. Phys. Chem. C 2013, 117, 23391-23401.
  54. Kwac, K.; Geva, E. Solvation Dynamics of Formylperylene Dissolved in Methanol-Acetonitrile Liquid Mixtures: A Molecular Dynamics Study. J. Phys. Chem. B 2013, 117, 9996-10006.
  55. Kwac, K.; Geva E. A Mixed Quantum-Classical Molecular Dynamics Study of the Hydroxyl Stretch in Methanol/Carbon-Tetrachloride Mixtures III: Nonequilibrium Hydrogen-Bond Dynamics and Infrared Pump-Probe Spectra. J. Phys. Chem. B 2013, 117, 7737-7749.
  56. Zheng, S.; Geva, E.; Dunietz, B. D. 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. Theory Comput. 2013, 9, 1125-1131.
  57. Phillips, H.; Geva, E.; Dunietz, B. D. Calculating Off-Site Excitations in Symmetric Donor–Acceptor Systems via Time-Dependent Density Functional Theory with Range-Separated Density Functionals. J. Chem. Theory Comput. 2012, 8, 2661-2668.
  58. Zheng, S.; Phillips, H.; Geva, E.; Dunietz, B. D. Ab Initio Study of the Emissive Charge-Transfer States of Solvated Chromophore-Functionalized Silsesquioxanes. J. Am. Chem. Soc. 2012, 134, 6944–6947.
  59. Kwac, K.; Geva, E. 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 2012, 116, 2856–2866.
  60. Phillips, H.; Zheng, S.; Hyla, A.; Laine, R.; Goodson, T.; Geva, E.; Dunietz, B. D. 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 2011, 116, 1137–1145.
  61. Kwac, K.; Geva, E. 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 2011, 115, 9184–9194.
  62. Vazquez, F. X.; Talapatra, S.; Geva, E. Vibrational Energy Relaxation in Liquid HCl and DCl via the Linearized Semiclassical Method: Electrostriction versus Quantum Delocalization. J. Phys. Chem. A 2011, 115, 9775–9781.
  63. Baiz, C. R.; Kubarych, K. J.; Geva, E.; Silbert, III, E. L. Local-Mode Approach to Modeling Multidimensional Infrared Spectra of Metal Carbonyls. J. Phys. Chem. A 2011, 115, 5354–5363.
  64. Baiz, C. R.; Kubarych, K. J.; Geva, E. Molecular Theory and Simulation of Coherence Transfer in Metal Carbonyls and Its Signature on Multidimensional Infrared Spectra. J. Phys. Chem. B 2011, 115, 5322–5339.
  65. Hanna, G.; Geva, E. 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 2011, 115, 5191–5200.
  66. Vazquez, F. X.; Navrotskaya, I.; Geva, E. Vibrational Energy Relaxation Rates via the Linearized Semiclassical Method without Force Derivatives. J. Phys. Chem. A 2010, 114, 5682–5688.
  67. Hanna, G.; Geva, E. Computational Study of the Signature of Hydrogen-Bond Strength on the Infrared Spectra of a Hydrogen-Bonded Complex Dissolved in a Polar Liquid. Chem. Phys. 2010, 370, 201–207.
  68. Baiz, C. R.; McRobbie, P. L.; Preketes, N. K.; Kubarych, K. J.; Geva, E. Two-Dimensional Infrared Spectroscopy of Dimanganese Decacarbonyl and Its Photoproducts: An Ab Initio Study. J. Phys. Chem. A 2009, 113, 9617–9623.
  69. McRobbie, P. L.; Geva, E. A Benchmark Study of Different Methods for Calculating One- And Two-Dimensional Optical Spectra. J. Phys. Chem. A 2009, 113, 10425–10434.
  70. Shi, Q.; Geva, E. A Self-Consistent Treatment of Electron Transfer in the Limit of Strong Friction via the Mixed Quantum Classical Liouville Method. J. Chem. Phys. 2009, 131, 034511.
  71. Hanna, G.; Geva, E. Multidimensional Spectra via the Mixed Quantum-Classical Liouville Method: Signatures of Nonequilibrium Dynamics. J. Phys. Chem. B 2009, 113, 9278–9288.
  72. McRobbie, P. L.; Hanna, G.; Shi, Q.; Geva, E. Signatures of Nonequilibrium Solvation Dynamics on Multidimensional Spectra. Acc. Chem. Res. 2009, 42, 1299–1309.
  73. Baiz, C.; McRobbie, P. L.; Anna, J.; Geva, E.; Kubarych, K. J. Two-Dimensional Infrared Spectroscopy of Metal Carbonyls. Acc. Chem. Res. 2009, 42, 1395–1404.
  74. Hanna, G.; Geva, E. 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 2008, 112, 15793–15800.
  75. Shi, Q.; Geva, E. 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. 2008, 129, 124505.
  76. Hanna, G.; Geva, E. Computational Study of the One and Two Dimensional Infrared Spectra of a Vibrational Mode Strongly Coupled to Its Environment: Beyond the Cumulant and Condon Approximations. J. Phys. Chem. B 2008, 112, 12991–13004.
  77. Hanna, G.; Geva, E. Vibrational Energy Relaxation of a Hydrogen-Bonded Complex Dissolved in a Polar Liquid via the Mixed Quantum−Classical Liouville Method. J. Phys. Chem. B 2008, 112, 4048–4058.
  78. Navrotskaya, I.; Geva, E. Comparison Between the Landau–Teller and Flux-Flux Methods for Computing Vibrational Energy Relaxation Rate Constants in the Condensed Phase. J. Chem. Phys. 2007, 127, 054504.
  79. Shang, J.; Geva, E. Extracting the Time Scales of Conformational Dynamics from Single-Molecule Single-Photon Fluorescence Statistics. J. Phys. Chem. B 2007, 111, 4220–4226.
  80. Shang, J.; Geva, E. Computational Study of a Single Surface-Immobilized Two-Stranded Coiled-Coil Polypeptide. J. Phys. Chem. B 2007, 111, 4178–4188.
  81. Navrotskaya, I.; Geva, E. Vibrational Energy Relaxation Rates of H2 and D2 in Liquid Argon via the Linearized Semiclassical Method. J. Phys. Chem. A 2007, 111, 460–467.
  82. Ka, B. J.; Geva, E. Classical vs Quantum Vibrational Energy Relaxation Pathways in Solvated Polyatomic Molecules. J. Phys. Chem. A 2006, 110, 13131–13138.
  83. Ka, B. J.; Geva, E. A Nonperturbative Calculation of Nonlinear Spectroscopic Signals in Liquid Solution. J. Chem. Phys. 2006, 125, 214501.
  84. Ka, B. J.; Zhang, M.-L.; Geva, E. Nonequilibrium Quantum Dynamics in the Condensed Phase via the Generalized Quantum Master Equation. J. Chem. Phys. 2006, 125, 044106.
  85. Ka, B. J.; Geva, E. Vibrational Energy Relaxation of Polyatomic Molecules in Liquid Solution via the Linearized Semiclassical Method. J. Chem. Phys. A 2006, 110, 9555–9567.
  86. Navrotskaya, I.; Geva, E. The Influence of Nonbilinear System-Bath Coupling on Quantum-Mechanical Activated Rate Processes. Chem. Phys. 2006, 322, 223–235.
  87. Shang, J.; Geva, E. A Computational Study of the Correlations between Structure and Dynamics in Free and Surface-Immobilized Single Polymer Chains. J. Phys. Chem. B 2005, 109, 16340–16349.
  88. Ka, B. J.; Shi, Q.; Geva, E. Vibrational Energy Relaxation Rates via the Linearized Semiclassical Approximation:  Applications to Neat Diatomic Liquids and Atomic−Diatomic Liquid Mixtures. J. Phys. Chem. A 2005, 109, 5527–5536.
  89. Shi, Q.; Geva, E. A Comparison Between Different Semiclassical Approximations for Optical Response Functions in Nonpolar Liquid Solutions. J. Chem. Phys. 2005, 122, 064506.
  90. Wang, D.; Geva, E. Protein Structure and Dynamics from Single-Molecule Fluorescence-Resonance Energy Transfer. J. Phys. Chem. B 2005, 109, 1626-1634.
  91. Shi, Q.; Geva, E. Nonradiative Electronic Relaxation Rate Constants from Approximations Based on Linearizing the Path-Integral Forward-Backward Action. J. Phys. Chem. A 2004, 108, 6109-6116.
  92. Shi, Q.; Geva, E. A Derivation of the Mixed Quantum-Classical Liouville Equation from the Influence Functional Formalism. J. Chem. Phys. 2004, 121, 3393-3403.
  93. Shi, Q.; Geva, E. A Semiclassical Generalized Quantum Master Equation for an Arbitrary System-Bath Coupling. J. Chem. Phys. 2004, 120, 10647-10658.
  94. Shi, Q.; Geva, E. A New Approach to Calculating the Memory Kernel of the Generalized Quantum Master Equation for an Arbitrary System–Bath Coupling. J. Chem. Phys. 2003, 119, 12063-12076.
  95. Shi, Q.; Geva, E. Stimulated Raman Adiabatic Passage in the Presence of Dephasing. J. Phys. Chem. 2003, 119, 11773-11787.
  96. Shi, Q.; Geva, E. On the Calculation of Vibrational Energy Relaxation Rate Constants from Centroid Molecular Dynamics Simulations. J. Phys. Chem. 2003, 119, 9030-9046.
  97. Shi, Q.; Geva, E. Vibrational Energy Relaxation in Liquid Oxygen from a Semiclassical Molecular Dynamics Simulation. J. Phys. Chem. A 2003, 107, 9070-9078.
  98. Shi, Q.; Geva, E. Semiclassical Theory of Vibrational Energy Relaxation in the Condensed Phase. J. Phys. Chem A 2003, 107, 9059-9069.
  99. Shi, Q.; Geva, E. A Relationship Between Semiclassical and Centroid Correlation Functions. J. Chem. Phys. 2003, 118, 8173-8184.
  100. Shi, Q.; Geva, E. Vibrational Energy Relaxation Rate Constants from Linear Response Theory. J. Chem. Phys. 2003, 118, 7562-7571.
  101. Navrotskaya, I.; Shi, Q.; Geva, E. Quantum-Mechanical Reaction Rate Constants from Centroid Molecular Dynamics Simulations: Barrier Crossing in an Asymmetrical Double-Well. Isr. J. Chem. 2002, 42, 225-236.
  102. Shi, Q.; Geva, E. Centroid-Based Methods for Calculating Quantum Reaction Rate Constants: Centroid Sampling Versus Centroid Dynamics. J. Chem. Phys. 2002, 116, 3223-3233.
  103. Geva, E. Optimization of Laser-Driven Intramolecular Hydrogen Transfer in the Presence of Dephasing. J. Chem Phys. 2002, 116, 1629-1635.
  104. Geva, E.; Shi, Q.; Voth, G. A. Quantum-Mechanical Reaction Rate Constants from Centroid Molecular Dynamics Simulations. J. Chem. Phys. 2001, 115, 9209-9222.