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Title: Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [1]
+ Show Author Affiliations
  1. Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA
  2. Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA, Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, USA
  3. Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1557380
Grant/Contract Number:  
SC0016501
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Mulvihill, Ellen, Gao, Xing, Liu, Yudan, Schubert, Alexander, Dunietz, Barry D., and Geva, Eitan. Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics. United States: N. p., 2019. Web. doi:10.1063/1.5110891.
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Mulvihill, Ellen, Gao, Xing, Liu, Yudan, Schubert, Alexander, Dunietz, Barry D., & Geva, Eitan. Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics. United States. doi:10.1063/1.5110891.
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Mulvihill, Ellen, Gao, Xing, Liu, Yudan, Schubert, Alexander, Dunietz, Barry D., and Geva, Eitan. Wed . "Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics". United States. doi:10.1063/1.5110891.
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@article{osti_1557380,
title = {Combining the mapping Hamiltonian linearized semiclassical approach with the generalized quantum master equation to simulate electronically nonadiabatic molecular dynamics},
author = {Mulvihill, Ellen and Gao, Xing and Liu, Yudan and Schubert, Alexander and Dunietz, Barry D. and Geva, Eitan},
abstractNote = {},
doi = {10.1063/1.5110891},
journal = {Journal of Chemical Physics},
number = 7,
volume = 151,
place = {United States},
year = {2019},
month = {8}
}
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DOI:  10.1063/1.5110891
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Works referenced in this record:

On the adiabatic representation of Meyer-Miller electronic-nuclear dynamics
journal, August 2017

  • Cotton, Stephen J.; Liang, Ruibin; Miller, William H.
  • The Journal of Chemical Physics, Vol. 147, Issue 6
  • DOI: 10.1063/1.4995301

A classical analog for electronic degrees of freedom in nonadiabatic collision processes
journal, April 1979

  • Meyera), Hans‐Dieter; Miller, William H.
  • The Journal of Chemical Physics, Vol. 70, Issue 7
  • DOI: 10.1063/1.437910

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

Application of Redfield theory to optical dephasing and line shape of electronic transitions in molecular mixed crystals
journal, January 1979

  • de Bree, Philippus; Wiersma, Douwe A.
  • The Journal of Chemical Physics, Vol. 70, Issue 2
  • DOI: 10.1063/1.437512

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes
journal, December 2013

  • Cotton, Stephen J.; Miller, William H.
  • The Journal of Chemical Physics, Vol. 139, Issue 23
  • DOI: 10.1063/1.4845235

Coherent Nuclear and Electronic Dynamics in Primary Charge Separation in Photosynthetic Reaction Centers:  A Redfield Theory Approach
journal, June 2004

  • Novoderezhkin, Vladimir I.; Yakovlev, Andrey G.; van Grondelle, Rienk
  • The Journal of Physical Chemistry B, Vol. 108, Issue 22
  • DOI: 10.1021/jp0373346

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

Vibrational Energy Relaxation Rates via the Linearized Semiclassical Approximation:  Applications to Neat Diatomic Liquids and Atomic−Diatomic Liquid Mixtures
journal, June 2005

  • Ka, Being J.; Shi, Qiang; Geva, Eitan
  • The Journal of Physical Chemistry A, Vol. 109, Issue 25
  • DOI: 10.1021/jp051223k

Communication: Partial linearized density matrix dynamics for dissipative, non-adiabatic quantum evolution
journal, November 2011

  • Huo, Pengfei; Coker, David F.
  • The Journal of Chemical Physics, Vol. 135, Issue 20
  • DOI: 10.1063/1.3664763

A comparison between different semiclassical approximations for optical response functions in nonpolar liquid solutions
journal, February 2005

  • Shi, Qiang; Geva, Eitan
  • The Journal of Chemical Physics, Vol. 122, Issue 6
  • DOI: 10.1063/1.1843813

Mapping quantum-classical Liouville equation: Projectors and trajectories
journal, February 2012

  • Kelly, Aaron; van Zon, Ramses; Schofield, Jeremy
  • The Journal of Chemical Physics, Vol. 136, Issue 8
  • DOI: 10.1063/1.3685420

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

On the adequacy of the Redfield equation and related approaches to the study of quantum dynamics in electronic energy transfer
journal, June 2009

  • Ishizaki, Akihito; Fleming, Graham R.
  • The Journal of Chemical Physics, Vol. 130, Issue 23
  • DOI: 10.1063/1.3155214

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

A modified approach for simulating electronically nonadiabatic dynamics via the generalized quantum master equation
journal, January 2019

  • Mulvihill, Ellen; Schubert, Alexander; Sun, Xiang
  • The Journal of Chemical Physics, Vol. 150, Issue 3
  • DOI: 10.1063/1.5055756

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

Understanding the Surface Hopping View of Electronic Transitions and Decoherence
journal, May 2016

Influence functionals with semiclassical propagators in combined forward–backward time
journal, January 1999

  • Thompson, Keiran; Makri, Nancy
  • The Journal of Chemical Physics, Vol. 110, Issue 3
  • DOI: 10.1063/1.478011

Quantum-classical Liouville dynamics in the mapping basis
journal, August 2008

  • Kim, Hyojoon; Nassimi, Ali; Kapral, Raymond
  • The Journal of Chemical Physics, Vol. 129, Issue 8
  • DOI: 10.1063/1.2971041

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

Nonadiabatic dynamics in open quantum-classical systems: Forward-backward trajectory solution
journal, December 2012

  • Hsieh, Chang-Yu; Kapral, Raymond
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4736841

Charge transfer in organic molecules for solar cells: theoretical perspective
journal, January 2012

Propagation Methods for Quantum Molecular Dynamics
journal, October 1994

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

Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics
journal, August 2017

  • Greene, Samuel M.; Batista, Victor S.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 9
  • DOI: 10.1021/acs.jctc.7b00608

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 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

A semiclassical generalized quantum master equation for an arbitrary system-bath coupling
journal, June 2004

  • Shi, Qiang; Geva, Eitan
  • The Journal of Chemical Physics, Vol. 120, Issue 22
  • DOI: 10.1063/1.1738109

A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling
journal, October 2016

  • Cotton, Stephen J.; Miller, William H.
  • The Journal of Chemical Physics, Vol. 145, Issue 14
  • DOI: 10.1063/1.4963914

Nonequilibrium Fermi golden rule for electronic transitions through conical intersections
journal, December 2011

  • Izmaylov, Artur F.; Mendive–Tapia, David; Bearpark, Michael J.
  • The Journal of Chemical Physics, Vol. 135, Issue 23
  • DOI: 10.1063/1.3667203

Modeling of ultrafast electron-transfer dynamics: multi-level Redfield theory and validity of approximations
journal, June 2001

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

Semiclassical description of electronically nonadiabatic dynamics via the initial value representation
journal, August 2007

  • Ananth, Nandini; Venkataraman, Charulatha; Miller, William H.
  • The Journal of Chemical Physics, Vol. 127, Issue 8
  • DOI: 10.1063/1.2759932

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

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

Multilevel Redfield description of the dissipative dynamics at conical intersections
journal, January 2002

  • Kühl, Axel; Domcke, Wolfgang
  • The Journal of Chemical Physics, Vol. 116, Issue 1
  • DOI: 10.1063/1.1423326

Recent Progress in Surface Hopping: 2011–2015
journal, May 2016

  • Wang, Linjun; Akimov, Alexey; Prezhdo, Oleg V.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 11
  • DOI: 10.1021/acs.jpclett.6b00710

Vibrational Energy Relaxation of Polyatomic Molecules in Liquid Solution via the Linearized Semiclassical Method
journal, August 2006

  • Ka, Being J.; Geva, Eitan
  • The Journal of Physical Chemistry A, Vol. 110, Issue 31
  • DOI: 10.1021/jp062363c

Vibrational Energy Relaxation in Liquid HCl and DCl via the Linearized Semiclassical Method: Electrostriction versus Quantum Delocalization
journal, September 2011

  • Vázquez, Francisco X.; Talapatra, Surma; Geva, Eitan
  • The Journal of Physical Chemistry A, Vol. 115, Issue 35
  • DOI: 10.1021/jp203302a

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

On the identity of the identity operator in nonadiabatic linearized semiclassical dynamics
journal, February 2019

  • Saller, Maximilian A. C.; Kelly, Aaron; Richardson, Jeremy O.
  • The Journal of Chemical Physics, Vol. 150, Issue 7
  • DOI: 10.1063/1.5082596

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

Ensemble Method in the Theory of Irreversibility
journal, November 1960

  • Zwanzig, Robert
  • The Journal of Chemical Physics, Vol. 33, Issue 5
  • DOI: 10.1063/1.1731409

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

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

Vibrational Energy Relaxation Rates via the Linearized Semiclassical Method without Force Derivatives
journal, May 2010

  • Vázquez, Francisco X.; Navrotskaya, Irina; Geva, Eitan
  • The Journal of Physical Chemistry A, Vol. 114, Issue 18
  • DOI: 10.1021/jp1010499

Time-convolutionless master equation for mesoscopic electron-phonon systems
journal, September 2006

  • Pereverzev, Andrey; Bittner, Eric R.
  • The Journal of Chemical Physics, Vol. 125, Issue 10
  • DOI: 10.1063/1.2348869

Flow of zero-point energy and exploration of phase space in classical simulations of quantum relaxation dynamics
journal, July 1999

  • Stock, Gerhard; Müller, Uwe
  • The Journal of Chemical Physics, Vol. 111, Issue 1
  • DOI: 10.1063/1.479254

Accurate Long-Time Mixed Quantum-Classical Liouville Dynamics via the Transfer Tensor Method
journal, November 2016

  • Kananenka, Alexei A.; Hsieh, Chang-Yu; Cao, Jianshu
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 23
  • DOI: 10.1021/acs.jpclett.6b02389

A Symmetrical Quasi-Classical Spin-Mapping Model for the Electronic Degrees of Freedom in Non-Adiabatic Processes
journal, August 2015

  • Cotton, Stephen J.; Miller, William H.
  • The Journal of Physical Chemistry A, Vol. 119, Issue 50
  • DOI: 10.1021/acs.jpca.5b05906

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electron transfer
journal, August 2014

  • Cotton, Stephen J.; Igumenshchev, Kirill; Miller, William H.
  • The Journal of Chemical Physics, Vol. 141, Issue 8
  • DOI: 10.1063/1.4893345

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

Exact calculation of the time convolutionless master equation generator: Application to the nonequilibrium resonant level model
journal, December 2015

  • Kidon, Lyran; Wilner, Eli Y.; Rabani, Eran
  • The Journal of Chemical Physics, Vol. 143, Issue 23
  • DOI: 10.1063/1.4937396

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

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

A Benchmark Study of Different Methods for Calculating One- And Two-Dimensional Optical Spectra
journal, October 2009

  • McRobbie, Porscha L.; Geva, Eitan
  • The Journal of Physical Chemistry A, Vol. 113, Issue 39
  • DOI: 10.1021/jp905305t

Accurate nonadiabatic quantum dynamics on the cheap: Making the most of mean field theory with master equations
journal, March 2015

  • Kelly, Aaron; Brackbill, Nora; Markland, Thomas E.
  • The Journal of Chemical Physics, Vol. 142, Issue 9
  • DOI: 10.1063/1.4913686

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 Coherence in Photosynthetic Light Harvesting
journal, March 2012

The Symmetrical Quasi-Classical Model for Electronically Non-Adiabatic Processes Applied to Energy Transfer Dynamics in Site-Exciton Models of Light-Harvesting Complexes
journal, February 2016

  • Cotton, Stephen J.; Miller, William H.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 3
  • DOI: 10.1021/acs.jctc.5b01178

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

Solution of the Redfield equation for the dissipative quantum dynamics of multilevel systems
journal, April 1994

  • Pollard, W. Thomas; Friesner, Richard A.
  • The Journal of Chemical Physics, Vol. 100, Issue 7
  • DOI: 10.1063/1.467222

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

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

A unified theoretical framework for mapping models for the multi-state Hamiltonian
journal, November 2016

  • Liu, Jian
  • The Journal of Chemical Physics, Vol. 145, Issue 20
  • DOI: 10.1063/1.4967815

Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations
journal, March 2013

  • Cotton, Stephen J.; Miller, William H.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 32
  • DOI: 10.1021/jp401078u

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

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

Semiclassical theory of electronically nonadiabatic dynamics: Results of a linearized approximation to the initial value representation
journal, November 1998

  • Sun, Xiong; Wang, Haobin; Miller, William H.
  • The Journal of Chemical Physics, Vol. 109, Issue 17
  • DOI: 10.1063/1.477389

Vibrational Energy Relaxation in Liquid Oxygen from a Semiclassical Molecular Dynamics Simulation
journal, October 2003

  • Shi, Qiang; Geva, Eitan
  • The Journal of Physical Chemistry A, Vol. 107, Issue 43
  • DOI: 10.1021/jp0304982
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