Geva Group Publications

 

  1. 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.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. 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.
  7. 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.
  8. 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.
  9. 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.
  10. 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.
  11. 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.
  12. 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.
  13. 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.
  14. 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.
  15. 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.
  16. 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.
  17. 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.
  18. Phillips, H.; Zhang, 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.
  19. 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.
  20. 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.
  21. 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.
  22. 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.
  23. 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.
  24. 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.
  25. 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.
  26. 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.
  27. 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.
  28. 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.
  29. 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.
  30. McRobbie, P. L.; Hanna, G.; Shi, Q.; Geva, E. Signatures of Nonequilibrium Solvation Dynamics on Multidimensional Spectra. Acc. Chem. Res. 2009, 42, 1299–1309.
  31. 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.
  32. 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.
  33. 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.
  34. 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.
  35. 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.
  36. 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.
  37. 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.
  38. Shang, J.; Geva, E. Computational Study of a Single Surface-Immobilized Two-Stranded Coiled-Coil Polypeptide. J. Phys. Chem. B 2007, 111, 4178–4188.
  39. 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.
  40. Ka, B. J.; Geva, E. Classical vs Quantum Vibrational Energy Relaxation Pathways in Solvated Polyatomic Molecules. J. Phys. Chem. A 2006, 110, 13131–13138.
  41. Ka, B. J.; Geva, E. A Nonperturbative Calculation of Nonlinear Spectroscopic Signals in Liquid Solution. J. Chem. Phys. 2006, 125, 214501.
  42. 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.
  43. 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.
  44. Navrotskaya, I.; Geva, E. The Influence of Nonbilinear System-Bath Coupling on Quantum-Mechanical Activated Rate Processes. Chem. Phys. 2006, 322, 223–235.
  45. 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.
  46. 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.
  47. Shi, Q.; Geva, E. A Comparison Between Different Semiclassical Approximations for Optical Response Functions in Nonpolar Liquid Solutions. J. Chem. Phys. 2005, 122, 064506.
  48. Wang, D.; Geva, E. Protein Structure and Dynamics from Single-Molecule Fluorescence-Resonance Energy Transfer. J. Phys. Chem. B 2005, 109, 1626-1634.
  49. 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.
  50. 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.
  51. Shi, Q.; Geva, E. A Semiclassical Generalized Quantum Master Equation for an Arbitrary System-Bath Coupling. J. Chem. Phys. 2004, 120, 10647-10658.
  52. 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.
  53. Shi, Q.; Geva, E. Stimulated Raman Adiabatic Passage in the Presence of Dephasing. J. Phys. Chem. 2003, 119, 11773-11787.
  54. 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.
  55. Shi, Q.; Geva, E. Vibrational Energy Relaxation in Liquid Oxygen from a Semiclassical Molecular Dynamics Simulation. J. Phys. Chem. A 2003, 107, 9070-9078.
  56. Shi, Q.; Geva, E. Semiclassical Theory of Vibrational Energy Relaxation in the Condensed Phase. J. Phys. Chem A 2003, 107, 9059-9069.
  57. Shi, Q.; Geva, E. A Relationship Between Semiclassical and Centroid Correlation Functions. J. Chem. Phys. 2003, 118, 8173-8184.
  58. Shi, Q.; Geva, E. Vibrational Energy Relaxation Rate Constants from Linear Response Theory. J. Chem. Phys. 2003, 118, 7562-7571.
  59. 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.
  60. 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.
  61. Geva, E. Optimization of Laser-Driven Intramolecular Hydrogen Transfer in the Presence of Dephasing. J. Chem Phys. 2002, 116, 1629-1635.
  62. Geva, E.; Shi, Q.; Voth, G. A. Quantum-Mechanical Reaction Rate Constants from Centroid Molecular Dynamics Simulations. J. Chem. Phys. 2001, 115, 9209-9222.