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Title: A comparative study of different methods for calculating electronic transition rates

Abstract

We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi’s golden rule, (2) mixed quantum-classical Liouville method, (3) mean-field (Ehrenfest) mixed quantum-classical method, and (4) fewest switches surface-hopping method (in diabatic and adiabatic representations). The comparison is performed on the Garg-Onuchic-Ambegaokar benchmark charge-transfer model, over a broad range of temperatures and electronic coupling strengths, with different nonequilibrium initial states, in the normal and inverted regimes. Under weak to moderate electronic coupling, the nonequilibrium Fermi’s golden rule rates are found to be in good agreement with the rates obtained via the mixed quantum-classical Liouville method that coincides with the fully quantum-mechanically exact results for the model system under study. Furthermore our results suggest that the nonequilibrium Fermi’s golden rule can serve as an inexpensive yet accurate alternative to Ehrenfest and the fewest switches surface-hopping methods.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. of Michigan, Ann Arbor, MI (United States)
  2. Univ. of Michigan, Ann Arbor, MI (United States); Kent State Univ., Kent, OH (United States)
  3. Kent State Univ., Kent, OH (United States)
Publication Date:
Research Org.:
Kent State Univ., Kent, OH (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1511173
Alternate Identifier(s):
OSTI ID: 1377138
Grant/Contract Number:  
SC0016501
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 10; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Kananenka, Alexei A., Sun, Xiang, Schubert, Alexander, Dunietz, Barry D., and Geva, Eitan. A comparative study of different methods for calculating electronic transition rates. United States: N. p., 2017. Web. doi:10.1063/1.4989509.
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Kananenka, Alexei A., Sun, Xiang, Schubert, Alexander, Dunietz, Barry D., & Geva, Eitan. A comparative study of different methods for calculating electronic transition rates. United States. https://doi.org/10.1063/1.4989509
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Kananenka, Alexei A., Sun, Xiang, Schubert, Alexander, Dunietz, Barry D., and Geva, Eitan. Tue . "A comparative study of different methods for calculating electronic transition rates". United States. https://doi.org/10.1063/1.4989509. https://www.osti.gov/servlets/purl/1511173.
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@article{osti_1511173,
title = {A comparative study of different methods for calculating electronic transition rates},
author = {Kananenka, Alexei A. and Sun, Xiang and Schubert, Alexander and Dunietz, Barry D. and Geva, Eitan},
abstractNote = {We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi’s golden rule, (2) mixed quantum-classical Liouville method, (3) mean-field (Ehrenfest) mixed quantum-classical method, and (4) fewest switches surface-hopping method (in diabatic and adiabatic representations). The comparison is performed on the Garg-Onuchic-Ambegaokar benchmark charge-transfer model, over a broad range of temperatures and electronic coupling strengths, with different nonequilibrium initial states, in the normal and inverted regimes. Under weak to moderate electronic coupling, the nonequilibrium Fermi’s golden rule rates are found to be in good agreement with the rates obtained via the mixed quantum-classical Liouville method that coincides with the fully quantum-mechanically exact results for the model system under study. Furthermore our results suggest that the nonequilibrium Fermi’s golden rule can serve as an inexpensive yet accurate alternative to Ehrenfest and the fewest switches surface-hopping methods.},
doi = {10.1063/1.4989509},
journal = {Journal of Chemical Physics},
number = 10,
volume = 148,
place = {United States},
year = {Tue Aug 29 00:00:00 EDT 2017},
month = {Tue Aug 29 00:00:00 EDT 2017}
}
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https://doi.org/10.1063/1.4989509
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Cited by: 15 works
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Figures / Tables:

FIG. 1 FIG. 1: Four nonequilibrium initial states of s ∈ {−1, 1, 3, 5} (orange) are considered in the (a) normal (ωDA = 0.0) and (b) inverted (ωDA = 2.0) regions. The donor (red) and acceptor (blue) PESs are plotted along the GOA model’s primary mode coordinate with a frequency ofmore » Ω = 0.5 and an equilibrium displacement of 2 y0 = 2.« less
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Works referenced in this record:

Quantum consideration of electron transfer solvent control
journal, August 1999

  • Frantsuzov, P. A.
  • The Journal of Chemical Physics, Vol. 111, Issue 5
  • DOI: 10.1063/1.479476

Design of Organic Dyes and Cobalt Polypyridine Redox Mediators for High-Efficiency Dye-Sensitized Solar Cells
journal, November 2010

  • Feldt, Sandra M.; Gibson, Elizabeth A.; Gabrielsson, Erik
  • Journal of the American Chemical Society, Vol. 132, Issue 46
  • DOI: 10.1021/ja1088869

Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance
journal, October 2015

  • Jain, Amber; Subotnik, Joseph E.
  • The Journal of Chemical Physics, Vol. 143, Issue 13
  • DOI: 10.1063/1.4930549

Exploiting Structured Environments for Efficient Energy Transfer: The Phonon Antenna Mechanism
journal, March 2013

  • Rey, Marco del; Chin, Alex W.; Huelga, Susana F.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 6
  • DOI: 10.1021/jz400058a

Photonic Switching of Photoinduced Electron Transfer in a Dithienylethene−Porphyrin−Fullerene Triad Molecule
journal, July 2002

  • Liddell, Paul A.; Kodis, Gerdenis; Moore, Ana L.
  • Journal of the American Chemical Society, Vol. 124, Issue 26
  • DOI: 10.1021/ja026327c

A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism
journal, August 2004

  • Shi, Qiang; Geva, Eitan
  • The Journal of Chemical Physics, Vol. 121, Issue 8
  • DOI: 10.1063/1.1771641

Electronic excitation dynamics in multichromophoric systems described via a polaron-representation master equation
journal, October 2011

  • Kolli, Avinash; Nazir, Ahsan; Olaya-Castro, Alexandra
  • The Journal of Chemical Physics, Vol. 135, Issue 15
  • DOI: 10.1063/1.3652227

Self-Consistent Filtering Scheme for Efficient Calculations of Observables via the Mixed Quantum-Classical Liouville Approach
journal, January 2016

  • Dell’Angelo, David; Hanna, Gabriel
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 2
  • DOI: 10.1021/acs.jctc.5b00991

Calculation of Electron Transfer Rates Using Mixed Quantum Classical Approaches: Nonadiabatic Limit and Beyond
journal, April 2013

  • Xie, Weiwei; Bai, Shuming; Zhu, Lili
  • The Journal of Physical Chemistry A, Vol. 117, Issue 29
  • DOI: 10.1021/jp400462f

Electron Transfer Reactions in Condensed Phases
journal, October 1984

Proton transfer in solution: Molecular dynamics with quantum transitions
journal, September 1994

  • Hammes‐Schiffer, Sharon; Tully, John C.
  • The Journal of Chemical Physics, Vol. 101, Issue 6
  • DOI: 10.1063/1.467455

The fundamental role of quantized vibrations in coherent light harvesting by cryptophyte algae
journal, November 2012

  • Kolli, Avinash; O’Reilly, Edward J.; Scholes, Gregory D.
  • The Journal of Chemical Physics, Vol. 137, Issue 17
  • DOI: 10.1063/1.4764100

Surface-hopping dynamics of a spin-boson system
journal, February 2002

  • Mac Kernan, Donal; Ciccotti, Giovanni; Kapral, Raymond
  • The Journal of Chemical Physics, Vol. 116, Issue 6
  • DOI: 10.1063/1.1433502

Theoretical examination of quantum coherence in a photosynthetic system at physiological temperature
journal, October 2009

  • Ishizaki, A.; Fleming, G. R.
  • Proceedings of the National Academy of Sciences, Vol. 106, Issue 41
  • DOI: 10.1073/pnas.0908989106

Organic Redox Couples and Organic Counter Electrode for Efficient Organic Dye-Sensitized Solar Cells
journal, June 2011

  • Tian, Haining; Yu, Ze; Hagfeldt, Anders
  • Journal of the American Chemical Society, Vol. 133, Issue 24
  • DOI: 10.1021/ja2030933

Simulation of Coherent Nonadiabatic Dynamics Using Classical Trajectories
journal, June 1998

  • Donoso, Arnaldo; Martens, Craig C.
  • The Journal of Physical Chemistry A, Vol. 102, Issue 23
  • DOI: 10.1021/jp980219o

Ring polymer molecular dynamics with surface hopping
journal, December 2012

  • Shushkov, Philip; Li, Richard; Tully, John C.
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4766449

Control of long-range electron transfer in dynamically disordered molecular systems by an external periodic field
journal, March 1997

  • Goychuk, I. A.; Petrov, E. G.; May, V.
  • The Journal of Chemical Physics, Vol. 106, Issue 11
  • DOI: 10.1063/1.473495

Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: Photodynamics of indole in water
journal, August 2011

  • Wohlgemuth, Matthias; Bonačić-Koutecký, Vlasta; Mitrić, Roland
  • The Journal of Chemical Physics, Vol. 135, Issue 5
  • DOI: 10.1063/1.3622563

Decoherence-induced surface hopping
journal, December 2012

  • Jaeger, Heather M.; Fischer, Sean; Prezhdo, Oleg V.
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4757100

Evidence for wavelike energy transfer through quantum coherence in photosynthetic systems
journal, April 2007

  • Engel, Gregory S.; Calhoun, Tessa R.; Read, Elizabeth L.
  • Nature, Vol. 446, Issue 7137
  • DOI: 10.1038/nature05678

Extended spin-boson model for nonadiabatic hydrogen tunneling in the condensed phase
journal, October 2006

  • Ohta, Yasuhito; Soudackov, Alexander V.; Hammes-Schiffer, Sharon
  • The Journal of Chemical Physics, Vol. 125, Issue 14
  • DOI: 10.1063/1.2354500

Mixed quantum-classical surface hopping dynamics
journal, April 2000

  • Nielsen, Steve; Kapral, Raymond; Ciccotti, Giovanni
  • The Journal of Chemical Physics, Vol. 112, Issue 15
  • DOI: 10.1063/1.481225

Mixed quantum–classical dynamics
journal, January 1998

Coherence Dynamics in Photosynthesis: Protein Protection of Excitonic Coherence
journal, June 2007

Sequential short-time propagation of quantum classical dynamics
journal, September 2002

  • MacKernan, Donal; Kapral, Raymond; Ciccotti, Giovanni
  • Journal of Physics: Condensed Matter, Vol. 14, Issue 40
  • DOI: 10.1088/0953-8984/14/40/301

Donor-to-Donor vs Donor-to-Acceptor Interfacial Charge Transfer States in the Phthalocyanine–Fullerene Organic Photovoltaic System
journal, October 2014

  • Lee, Myeong H.; Dunietz, Barry D.; Geva, Eitan
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 21
  • DOI: 10.1021/jz5017203

Energy transfer in structured and unstructured environments: Master equations beyond the Born-Markov approximations
journal, January 2016

  • Iles-Smith, Jake; Dijkstra, Arend G.; Lambert, Neill
  • The Journal of Chemical Physics, Vol. 144, Issue 4
  • DOI: 10.1063/1.4940218

Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes
journal, February 2015

  • Ouyang, Wenjun; Dou, Wenjie; Subotnik, Joseph E.
  • The Journal of Chemical Physics, Vol. 142, Issue 8
  • DOI: 10.1063/1.4908032

Quantum-classical Liouville dynamics of nonadiabatic proton transfer
journal, June 2005

  • Hanna, Gabriel; Kapral, Raymond
  • The Journal of Chemical Physics, Vol. 122, Issue 24
  • DOI: 10.1063/1.1940051

Quantum decoherence in mixed quantum‐classical systems: Nonadiabatic processes
journal, November 1995

  • Bittner, Eric R.; Rossky, Peter J.
  • The Journal of Chemical Physics, Vol. 103, Issue 18
  • DOI: 10.1063/1.470177

Mixed quantum-classical dynamics
journal, May 1999

  • Kapral, Raymond; Ciccotti, Giovanni
  • The Journal of Chemical Physics, Vol. 110, Issue 18
  • DOI: 10.1063/1.478811

Contemporary Issues in Electron Transfer Research
journal, January 1996

  • Barbara, Paul F.; Meyer, Thomas J.; Ratner, Mark A.
  • The Journal of Physical Chemistry, Vol. 100, Issue 31
  • DOI: 10.1021/jp9605663

Sampling of quantum dynamics at long time
journal, March 2010

Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics
journal, July 2013

  • Kelly, Aaron; Markland, Thomas E.
  • The Journal of Chemical Physics, Vol. 139, Issue 1
  • DOI: 10.1063/1.4812355

Metal-Free Organic Dyes for Dye-Sensitized Solar Cells: From Structure: Property Relationships to Design Rules
journal, March 2009

  • Mishra, Amaresh; Fischer, Markus K. R.; Bäuerle, Peter
  • Angewandte Chemie International Edition, Vol. 48, Issue 14
  • DOI: 10.1002/anie.200804709

A variational solution of the time-dependent Schrodinger equation
journal, January 1964

Chemical and Electrochemical Electron-Transfer Theory
journal, October 1964

A mixed quantum-classical Liouville study of the population dynamics in a model photo-induced condensed phase electron transfer reaction
journal, April 2013

  • Rekik, Najeh; Hsieh, Chang-Yu; Freedman, Holly
  • The Journal of Chemical Physics, Vol. 138, Issue 14
  • DOI: 10.1063/1.4799272

Communication: The correct interpretation of surface hopping trajectories: How to calculate electronic properties
journal, December 2013

  • Landry, Brian R.; Falk, Martin J.; Subotnik, Joseph E.
  • The Journal of Chemical Physics, Vol. 139, Issue 21
  • DOI: 10.1063/1.4837795

Calculation from First Principles of Intramolecular Golden-Rule Rate Constants for Photo-Induced Electron Transfer in Molecular Donor–Acceptor Systems
journal, October 2013

  • Lee, Myeong H.; Dunietz, Barry D.; Geva, Eitan
  • The Journal of Physical Chemistry C, Vol. 117, Issue 44
  • DOI: 10.1021/jp4081417

Communication: Proper treatment of classically forbidden electronic transitions significantly improves detailed balance in surface hopping
journal, June 2016

  • Sifain, Andrew E.; Wang, Linjun; Prezhdo, Oleg V.
  • The Journal of Chemical Physics, Vol. 144, Issue 21
  • DOI: 10.1063/1.4953444

Nonadiabatic Trajectories at an Exhibition
journal, August 2000

  • Hack, Michael D.; Truhlar, Donald G.
  • The Journal of Physical Chemistry A, Vol. 104, Issue 34
  • DOI: 10.1021/jp001629r

A new approach to decoherence and momentum rescaling in the surface hopping algorithm
journal, January 2011

  • Subotnik, Joseph E.; Shenvi, Neil
  • The Journal of Chemical Physics, Vol. 134, Issue 2
  • DOI: 10.1063/1.3506779

Incorporating backflow into a relaxation theory treatment of the dynamics of nonequilibrium nonadiabatic transition processes
journal, April 1995

  • Evans, Deborah G.; Coalson, Rob D.
  • The Journal of Chemical Physics, Vol. 102, Issue 14
  • DOI: 10.1063/1.469297

Electron tunneling in solid-state electron-transfer reactions
journal, February 1987

  • Mikkelsen, Kurt V.; Ratner, Mark A.
  • Chemical Reviews, Vol. 87, Issue 1
  • DOI: 10.1021/cr00077a007

A Simple Solution to the Trivial Crossing Problem in Surface Hopping
journal, January 2014

  • Wang, Linjun; Prezhdo, Oleg V.
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 4
  • DOI: 10.1021/jz500025c

Non-Condon nonequilibrium Fermi’s golden rule rates from the linearized semiclassical method
journal, August 2016

  • Sun, Xiang; Geva, Eitan
  • The Journal of Chemical Physics, Vol. 145, Issue 6
  • DOI: 10.1063/1.4960337

Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics
journal, June 2014

  • Wang, Linjun; Trivedi, Dhara; Prezhdo, Oleg V.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 9
  • DOI: 10.1021/ct5003835

Filtering schemes in the quantum-classical Liouville approach to nonadiabatic dynamics
journal, September 2013

Surface-hopping modeling of photoinduced relaxation dynamics on coupled potential-energy surfaces
journal, October 1997

  • Müller, Uwe; Stock, Gerhard
  • The Journal of Chemical Physics, Vol. 107, Issue 16
  • DOI: 10.1063/1.474288

Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics
journal, May 2016

  • Montoya-Castillo, Andrés; Reichman, David R.
  • The Journal of Chemical Physics, Vol. 144, Issue 18
  • DOI: 10.1063/1.4948408

Compact MCTDH Wave Functions for High-Dimensional System-Bath Quantum Dynamics
journal, September 2012

  • Bonfanti, M.; Tantardini, G. F.; Hughes, K. H.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 46
  • DOI: 10.1021/jp3064504

Quantum-classical Liouville approach to molecular dynamics: Surface hopping Gaussian phase-space packets
journal, December 2002

  • Horenko, Illia; Salzmann, Christian; Schmidt, Burkhard
  • The Journal of Chemical Physics, Vol. 117, Issue 24
  • DOI: 10.1063/1.1522712

Mean-field dynamics with stochastic decoherence (MF-SD): A new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence
journal, December 2005

  • Bedard-Hearn, Michael J.; Larsen, Ross E.; Schwartz, Benjamin J.
  • The Journal of Chemical Physics, Vol. 123, Issue 23
  • DOI: 10.1063/1.2131056

BEYOND BORN-OPPENHEIMER: Molecular Dynamics Through a Conical Intersection
journal, June 2004

Generalized forward–backward initial value representation for the calculation of correlation functions in complex systems
journal, June 2001

  • Thoss, Michael; Wang, Haobin; Miller, William H.
  • The Journal of Chemical Physics, Vol. 114, Issue 21
  • DOI: 10.1063/1.1359242

Coherent Intrachain Energy Migration in a Conjugated Polymer at Room Temperature
journal, January 2009

Non-Condon equilibrium Fermi’s golden rule electronic transition rate constants via the linearized semiclassical method
journal, June 2016

  • Sun, Xiang; Geva, Eitan
  • The Journal of Chemical Physics, Vol. 144, Issue 24
  • DOI: 10.1063/1.4954509

Entropic Changes Control the Charge Separation Process in Triads Mimicking Photosynthetic Charge Separation
journal, May 2008

  • Rizzi, Alberto C.; van Gastel, Maurice; Liddell, Paul A.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 18
  • DOI: 10.1021/jp712008b

Nonequilibrium quantum dynamics in the condensed phase via the generalized quantum master equation
journal, July 2006

  • Zhang, Ming-Liang; Ka, Being J.; Geva, Eitan
  • The Journal of Chemical Physics, Vol. 125, Issue 4
  • DOI: 10.1063/1.2218342

Multistate electron transfer dynamics in the condensed phase: Exact calculations from the reduced hierarchy equations of motion approach
journal, June 2010

  • Tanaka, Midori; Tanimura, Yoshitaka
  • The Journal of Chemical Physics, Vol. 132, Issue 21
  • DOI: 10.1063/1.3428674

A nonequilibrium golden rule formula for electronic state populations in nonadiabatically coupled systems
journal, July 1994

  • Coalson, Rob D.; Evans, Deborah G.; Nitzan, Abraham
  • The Journal of Chemical Physics, Vol. 101, Issue 1
  • DOI: 10.1063/1.468153

Charge-Transfer and Energy-Transfer Processes in π-Conjugated Oligomers and Polymers:  A Molecular Picture
journal, November 2004

  • Brédas, Jean-Luc; Beljonne, David; Coropceanu, Veaceslav
  • Chemical Reviews, Vol. 104, Issue 11
  • DOI: 10.1021/cr040084k

Quantum Dissipative Dynamics of Electron Transfer Reaction System: Nonperturbative Hierarchy Equations Approach
journal, July 2009

  • Tanaka, Midori; Tanimura, Yoshitaka
  • Journal of the Physical Society of Japan, Vol. 78, Issue 7
  • DOI: 10.1143/jpsj.78.073802

Proton-Coupled Electron Transfer
journal, October 1998

A new approach to calculating the memory kernel of the generalized quantum master equation for an arbitrary system–bath coupling
journal, December 2003

  • Shi, Qiang; Geva, Eitan
  • The Journal of Chemical Physics, Vol. 119, Issue 23
  • DOI: 10.1063/1.1624830

Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H + with D 2
journal, July 1971

  • Tully, John C.; Preston, Richard K.
  • The Journal of Chemical Physics, Vol. 55, Issue 2
  • DOI: 10.1063/1.1675788

Trotter-Based Simulation of Quantum-Classical Dynamics †
journal, January 2008

  • Mac Kernan, Dónal; Ciccotti, Giovanni; Kapral, Raymond
  • The Journal of Physical Chemistry B, Vol. 112, Issue 2
  • DOI: 10.1021/jp0761416

Nonradiative Electronic Relaxation Rate Constants from Approximations Based on Linearizing the Path-Integral Forward−Backward Action
journal, July 2004

  • Shi, Qiang; Geva, Eitan
  • The Journal of Physical Chemistry A, Vol. 108, Issue 29
  • DOI: 10.1021/jp049547g

Proton-Coupled Electron Transfer in Solution, Proteins, and Electrochemistry †
journal, November 2008

  • Hammes-Schiffer, Sharon; Soudackov, Alexander V.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 45
  • DOI: 10.1021/jp805876e

Nonequilibrium Fermi’s Golden Rule Charge Transfer Rates via the Linearized Semiclassical Method
journal, May 2016

Effect of friction on electron transfer in biomolecules
journal, November 1985

  • Garg, Anupam; Onuchic, José Nelson; Ambegaokar, Vinay
  • The Journal of Chemical Physics, Vol. 83, Issue 9
  • DOI: 10.1063/1.449017

Application of trajectory surface hopping to vibrational predissociation
journal, December 1997

Molecular dynamics with electronic transitions
journal, July 1990

  • Tully, John C.
  • The Journal of Chemical Physics, Vol. 93, Issue 2
  • DOI: 10.1063/1.459170

Bridge‐assisted electron transfer driven by dichotomically fluctuating tunneling coupling
journal, September 1995

  • Goychuk, I. A.; Petrov, E. G.; May, V.
  • The Journal of Chemical Physics, Vol. 103, Issue 12
  • DOI: 10.1063/1.470630

Photoinduced Charge Separation and Charge Recombination to a Triplet State in a Carotene−Porphyrin−Fullerene Triad
journal, February 1997

  • Liddell, Paul A.; Kuciauskas, Darius; Sumida, John P.
  • Journal of the American Chemical Society, Vol. 119, Issue 6
  • DOI: 10.1021/ja9631054

Evaluation of quantum transition rates from quantum-classical molecular dynamics simulations
journal, October 1997

  • Prezhdo, Oleg V.; Rossky, Peter J.
  • The Journal of Chemical Physics, Vol. 107, Issue 15
  • DOI: 10.1063/1.474312

Semiclassical-limit molecular dynamics on multiple electronic surfaces
journal, March 1997

  • Martens, Craig C.; Fang, Jian-Yun
  • The Journal of Chemical Physics, Vol. 106, Issue 12
  • DOI: 10.1063/1.473541

Simulating quantum dynamics in classical environments
journal, September 2003

  • Sergi, Alessandro; Kernan, Donal Mac; Ciccotti, Giovanni
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 110, Issue 2
  • DOI: 10.1007/s00214-003-0456-0

Surface Hopping by Consensus
journal, June 2016

PROTON-COUPLED ELECTRON TRANSFER: A Reaction Chemist's View
journal, June 2004

Chemical Dynamics in Condensed Phases
book, April 2006

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