-
1
-
-
11744276220
-
Mixed Quantum/Classical Dynamics of Hydrogen Transfer Reactions
-
Hammes-Schiffer, S. Mixed Quantum/Classical Dynamics of Hydrogen Transfer Reactions J. Phys. Chem. A 1998, 102, 10443-10454
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 10443-10454
-
-
Hammes-Schiffer, S.1
-
2
-
-
84873465375
-
Coherent High-Frequency Vibrational Dynamics in the Excited Electronic State of All-Trans Retinal Derivatives
-
Kraack, J. P.; Buckup, T.; Motzkus, M. Coherent High-Frequency Vibrational Dynamics in the Excited Electronic State of All-Trans Retinal Derivatives J. Phys. Chem. Lett. 2013, 4, 383-387
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 383-387
-
-
Kraack, J.P.1
Buckup, T.2
Motzkus, M.3
-
3
-
-
0001195474
-
On the Adequacy of Mixed Quantum-Classical Dynamics in Condensed Phase Systems
-
Egorov, S. A.; Rabani, E.; Berne, B. J. On the Adequacy of Mixed Quantum-Classical Dynamics in Condensed Phase Systems J. Phys. Chem. B 1999, 103, 10978-10991
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 10978-10991
-
-
Egorov, S.A.1
Rabani, E.2
Berne, B.J.3
-
4
-
-
18744378042
-
Quantum Vibrational State-Dependent Potentials for Classical Many-Body Simulations
-
Riga, J. M.; Fredj, E.; Martens, C. C. Quantum Vibrational State-Dependent Potentials for Classical Many-Body Simulations J. Chem. Phys. 2005, 122, 174107
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 174107
-
-
Riga, J.M.1
Fredj, E.2
Martens, C.C.3
-
5
-
-
70349587651
-
Phonon-Induced Dephasing of Excitons in Semiconductor Quantum Dots: Multiple Exciton Generation, Fission, and Luminescence
-
Madrid, A. B.; Hyeon-Deuk, K.; Habenicht, B. F.; Prezhdo, O. V. Phonon-Induced Dephasing of Excitons in Semiconductor Quantum Dots: Multiple Exciton Generation, Fission, and Luminescence ACS Nano 2009, 3, 2487-2494
-
(2009)
ACS Nano
, vol.3
, pp. 2487-2494
-
-
Madrid, A.B.1
Hyeon-Deuk, K.2
Habenicht, B.F.3
Prezhdo, O.V.4
-
6
-
-
84865960649
-
Memory-Assisted Exciton Diffusion in the Chlorosome Light-Harvesting Antenna of Green Sulfur Bacteria
-
Fujita, T.; Brookes, J. C.; Saikin, S. K.; Aspuru-Guzik, A. Memory-Assisted Exciton Diffusion in the Chlorosome Light-Harvesting Antenna of Green Sulfur Bacteria J. Phys. Chem. Lett. 2012, 3, 2357-2361
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 2357-2361
-
-
Fujita, T.1
Brookes, J.C.2
Saikin, S.K.3
Aspuru-Guzik, A.4
-
7
-
-
84866000621
-
60 Films for Photovoltaics
-
60 Films for Photovoltaics J. Phys. Chem. Lett. 2012, 3, 2367-2373
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 2367-2373
-
-
Fravventura, M.C.1
Hwang, J.2
Suijkerbuijk, J.W.A.3
Erk, P.4
Siebbeles, L.D.A.5
Savenije, T.J.6
-
8
-
-
79959383570
-
Current Theoretical Challenges in Proton-Coupled Electron Transfer: Electron-Proton Nonadiabaticity, Proton Relays, and Ultrafast Dynamics
-
Hammes-Schiffer, S. Current Theoretical Challenges in Proton-Coupled Electron Transfer: Electron-Proton Nonadiabaticity, Proton Relays, and Ultrafast Dynamics J. Phys. Chem. Lett. 2011, 2, 1410-1416
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 1410-1416
-
-
Hammes-Schiffer, S.1
-
9
-
-
81855228638
-
Communication: Standard Surface Hopping Predicts Incorrect Scaling for Marcus' Golden-Rule Rate: The Decoherence Problem Cannot be Ignored
-
Landry, B. R.; Subotnik, J. E. Communication: Standard Surface Hopping Predicts Incorrect Scaling for Marcus' Golden-Rule Rate: The Decoherence Problem Cannot be Ignored J. Chem. Phys. 2011, 135, 191101
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 191101
-
-
Landry, B.R.1
Subotnik, J.E.2
-
10
-
-
84880767075
-
Calculation of Electron Transfer Rates Using Mixed Quantum Classical Approaches: Nonadiabatic Limit and beyond
-
Xie, W.; Bai, S.; Zhu, L.; Shi, Q. Calculation of Electron Transfer Rates Using Mixed Quantum Classical Approaches: Nonadiabatic Limit and Beyond J. Phys. Chem. A 2013, 117, 6196-6204
-
(2013)
J. Phys. Chem. A
, vol.117
, pp. 6196-6204
-
-
Xie, W.1
Bai, S.2
Zhu, L.3
Shi, Q.4
-
11
-
-
84879080540
-
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
-
Akimov, A. V.; Neukirch, A. J.; Prezhdo, O. V. Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces Chem. Rev. 2013, 113, 4496-4565
-
(2013)
Chem. Rev.
, vol.113
, pp. 4496-4565
-
-
Akimov, A.V.1
Neukirch, A.J.2
Prezhdo, O.V.3
-
12
-
-
84879222270
-
Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-like Transport in Organic Crystals
-
Wang, L. J.; Beljonne, D. Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-like Transport in Organic Crystals J. Phys. Chem. Lett. 2013, 4, 1888-1894
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 1888-1894
-
-
Wang, L.J.1
Beljonne, D.2
-
13
-
-
79954620318
-
Charge Transport in High Mobility Molecular Semiconductors: Classical Models and New Theories
-
Troisi, A. Charge Transport in High Mobility Molecular Semiconductors: Classical Models and New Theories Chem. Soc. Rev. 2011, 40, 2347-2358
-
(2011)
Chem. Soc. Rev.
, vol.40
, pp. 2347-2358
-
-
Troisi, A.1
-
14
-
-
33646737290
-
Progress in the Theory of Mixed Quantum-Classical Dynamics
-
Kapral, R. Progress in the Theory of Mixed Quantum-Classical Dynamics Annu. Rev. Phys. Chem. 2006, 57, 129-157
-
(2006)
Annu. Rev. Phys. Chem.
, vol.57
, pp. 129-157
-
-
Kapral, R.1
-
15
-
-
13044304431
-
Molecular Dynamics with Electronic Transitions
-
Tully, J. C. Molecular Dynamics with Electronic Transitions J. Chem. Phys. 1990, 93, 1061-1071
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 1061-1071
-
-
Tully, J.C.1
-
16
-
-
0000341962
-
Basics of Surface Hopping in Mixed Quantum/Classical Simulations
-
Drukker, K. Basics of Surface Hopping in Mixed Quantum/Classical Simulations J. Comput. Chem. 1999, 153, 225-272
-
(1999)
J. Comput. Chem.
, vol.153
, pp. 225-272
-
-
Drukker, K.1
-
17
-
-
80053997931
-
Nonadiabatic Dynamics with Trajectory Surface Hopping Method
-
Barbatti, M. Nonadiabatic Dynamics with Trajectory Surface Hopping Method WIREs Comput. Mol. Sci. 2011, 1, 620-633
-
(2011)
WIREs Comput. Mol. Sci.
, vol.1
, pp. 620-633
-
-
Barbatti, M.1
-
18
-
-
84871210384
-
Perspective: Nonadiabatic Dynamics Theory
-
Tully, J. C. Perspective: Nonadiabatic Dynamics Theory J. Chem. Phys. 2012, 137, 22A301
-
(2012)
J. Chem. Phys.
, vol.137
-
-
Tully, J.C.1
-
19
-
-
83755182801
-
A Scheme to Interpolate Potential Energy Surfaces and Derivative Coupling Vectors without Performing a Global Diabatization
-
Evenhuis, C.; Martínez, T. J. A Scheme to Interpolate Potential Energy Surfaces and Derivative Coupling Vectors without Performing a Global Diabatization J. Chem. Phys. 2011, 135, 224110
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 224110
-
-
Evenhuis, C.1
Martínez, T.J.2
-
20
-
-
44749083639
-
Implementation of Surface Hopping Molecular Dynamics Using Semiempirical Methods
-
Fabiano, E.; Keal, T. W.; Thiel, W. Implementation of Surface Hopping Molecular Dynamics Using Semiempirical Methods Chem. Phys. 2008, 349, 334-347
-
(2008)
Chem. Phys.
, vol.349
, pp. 334-347
-
-
Fabiano, E.1
Keal, T.W.2
Thiel, W.3
-
21
-
-
84863651694
-
Identification of Unavoided Crossings in Nonadiabatic Photoexcited Dynamics Involving Multiple Electronic States in Polyatomic Conjugated Molecules
-
Fernandez-Alberti, S.; Roitberg, A. E.; Nelson, T.; Tretiak, S. Identification of Unavoided Crossings in Nonadiabatic Photoexcited Dynamics Involving Multiple Electronic States in Polyatomic Conjugated Molecules J. Chem. Phys. 2012, 137, 014512
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 014512
-
-
Fernandez-Alberti, S.1
Roitberg, A.E.2
Nelson, T.3
Tretiak, S.4
-
22
-
-
0035933398
-
Direct Semiclassical Simulation of Photochemical Processes with Semiempirical Wave Functions
-
Granucci, G.; Persico, M.; Toniolo, A. Direct Semiclassical Simulation of Photochemical Processes with Semiempirical Wave Functions J. Chem. Phys. 2001, 114, 10608
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 10608
-
-
Granucci, G.1
Persico, M.2
Toniolo, A.3
-
23
-
-
75749086474
-
Computational Methods for Design of Organic Materials with High Charge Mobility
-
Wang, L. J.; Nan, G. J.; Yang, X. D.; Peng, Q.; Li, Q. K.; Shuai, Z. G. Computational Methods for Design of Organic Materials with High Charge Mobility Chem. Soc. Rev. 2010, 39, 423-434
-
(2010)
Chem. Soc. Rev.
, vol.39
, pp. 423-434
-
-
Wang, L.J.1
Nan, G.J.2
Yang, X.D.3
Peng, Q.4
Li, Q.K.5
Shuai, Z.G.6
-
24
-
-
79952127780
-
Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level
-
Shuai, Z. G.; Wang, L. J.; Li, Q. K. Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level Adv. Mater. 2011, 23, 1145-1153
-
(2011)
Adv. Mater.
, vol.23
, pp. 1145-1153
-
-
Shuai, Z.G.1
Wang, L.J.2
Li, Q.K.3
-
25
-
-
0347855782
-
Mean-Field Molecular Dynamics with Surface Hopping
-
Prezhdo, O. V.; Rossky, P. J. Mean-Field Molecular Dynamics with Surface Hopping J. Chem. Phys. 1997, 107, 825-834
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 825-834
-
-
Prezhdo, O.V.1
Rossky, P.J.2
-
26
-
-
33244489682
-
Semiclassical Evaluation of Nonadiabatic Rates in Condensed Phases
-
Neria, E.; Nitzan, A. Semiclassical Evaluation of Nonadiabatic Rates in Condensed Phases J. Chem. Phys. 1993, 99, 1109-1123
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 1109-1123
-
-
Neria, E.1
Nitzan, A.2
-
27
-
-
0000981447
-
Studies of Polaron Motion Part I. The Molecular-Crystal Model
-
Holstein, T. Studies of Polaron Motion Part I. The Molecular-Crystal Model Ann. Phys. (N.Y.) 1959, 8, 325-342
-
(1959)
Ann. Phys. (N.Y.)
, vol.8
, pp. 325-342
-
-
Holstein, T.1
-
28
-
-
79960171264
-
Mixed Quantum-Classical Simulations of Charge Transport in Organic Materials: Numerical Benchmark of the Su-Schrieffer-Heeger Model
-
Wang, L. J.; Beljonne, D.; Chen, L. P.; Shi, Q. Mixed Quantum-Classical Simulations of Charge Transport in Organic Materials: Numerical Benchmark of the Su-Schrieffer-Heeger Model J. Chem. Phys. 2011, 134, 244116
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 244116
-
-
Wang, L.J.1
Beljonne, D.2
Chen, L.P.3
Shi, Q.4
-
29
-
-
84903362019
-
Charge Transport in Organic Semiconductors: Assessment of the Mean Field Theory in the Hopping Regime
-
Wang, L. J.; Beljonne, D. Charge Transport in Organic Semiconductors: Assessment of the Mean Field Theory in the Hopping Regime J. Chem. Phys. 2013, 139, 064316
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 064316
-
-
Wang, L.J.1
Beljonne, D.2
-
30
-
-
0000361692
-
Density-Matrix Representation of Nonadiabatic Couplings in Time-Dependent Density Functional (TDDFT) Theories
-
Chernyak, V.; Mukamel, S. Density-Matrix Representation of Nonadiabatic Couplings in Time-Dependent Density Functional (TDDFT) Theories J. Chem. Phys. 2000, 112, 3572-3579
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 3572-3579
-
-
Chernyak, V.1
Mukamel, S.2
-
31
-
-
0001456831
-
Time-Dependent Local-Density Approximation in Real Time
-
Yabana, K.; Bertsch, G. F. Time-Dependent Local-Density Approximation in Real Time Phys. Rev. B 1996, 54, 4484-4487
-
(1996)
Phys. Rev. B
, vol.54
, pp. 4484-4487
-
-
Yabana, K.1
Bertsch, G.F.2
-
32
-
-
0242691698
-
Parallel Implementation of Time-Dependent Density Functional Theory
-
Burdick, W. R.; Saad, Y.; Kronik, L.; Vasiliev, I.; Jain, M.; Chelikowsky, J. R. Parallel Implementation of Time-Dependent Density Functional Theory Comput. Phys. Commun. 2003, 156, 22-42
-
(2003)
Comput. Phys. Commun.
, vol.156
, pp. 22-42
-
-
Burdick, W.R.1
Saad, Y.2
Kronik, L.3
Vasiliev, I.4
Jain, M.5
Chelikowsky, J.R.6
-
33
-
-
84861109392
-
Time-Dependent Density-Functional Theory in Massively Parallel Computer Architectures: The OCTOPUS Project
-
Andrade, X.; Alberdi-Rodriguez, J.; Strubbe, D. A.; Oliveira, M. J. T.; Nogueira, F.; Castro, A.; Muguerza, J.; Arruabarrena, A.; Louie, S. G.; Aspuru-Guzik, A.; Rubio, A.; Marques, M. A. L. Time-Dependent Density-Functional Theory in Massively Parallel Computer Architectures: The OCTOPUS Project J. Phys.: Condens. Matter 2012, 24, 233202
-
(2012)
J. Phys.: Condens. Matter
, vol.24
, pp. 233202
-
-
Andrade, X.1
Alberdi-Rodriguez, J.2
Strubbe, D.A.3
Oliveira, M.J.T.4
Nogueira, F.5
Castro, A.6
Muguerza, J.7
Arruabarrena, A.8
Louie, S.G.9
Aspuru-Guzik, A.10
Rubio, A.11
Marques, M.A.L.12
-
34
-
-
33644670563
-
Charge-Transport Regime of Crystalline Organic Semiconductors: Diffusion Limited by Thermal Off-Diagonal Electronic Disorder
-
Troisi, A.; Orlandi, G. Charge-Transport Regime of Crystalline Organic Semiconductors: Diffusion Limited by Thermal Off-Diagonal Electronic Disorder Phys. Rev. Lett. 2006, 96, 086601
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 086601
-
-
Troisi, A.1
Orlandi, G.2
-
35
-
-
84903362459
-
Quantized Hamiltonian Dynamics Captures the Low-Temperature Regime of Charge Transport in Molecular Crystals
-
Wang, L. J.; Akimov, A. V.; Chen, L. P.; Prezhdo, O. V. Quantized Hamiltonian Dynamics Captures the Low-Temperature Regime of Charge Transport in Molecular Crystals J. Chem. Phys. 2013, 139, 174109
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 174109
-
-
Wang, L.J.1
Akimov, A.V.2
Chen, L.P.3
Prezhdo, O.V.4
-
36
-
-
84870580329
-
-
Cambridge University Press: Cambridge, U.K.
-
Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannery, B. P. Numerical Recipes; Cambridge University Press: Cambridge, U.K., 1992.
-
(1992)
Numerical Recipes
-
-
Press, W.H.1
Teukolsky, S.A.2
Vetterling, W.T.3
Flannery, B.P.4
-
37
-
-
0001359499
-
On the Adiabatic to Diabatic States Transformation near Intersections of Conical Intersections
-
Yarkony, D. R. On the Adiabatic to Diabatic States Transformation near Intersections of Conical Intersections J. Chem. Phys. 2000, 112, 2111
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 2111
-
-
Yarkony, D.R.1
-
38
-
-
0003142171
-
Adiabatic and Diabatic Representations for Atom-Diatom Collisions: Treatment of the Three-Dimensional Case
-
Baer, M. Adiabatic and Diabatic Representations for Atom-Diatom Collisions: Treatment of the Three-Dimensional Case Chem. Phys. 1976, 15, 49-57
-
(1976)
Chem. Phys.
, vol.15
, pp. 49-57
-
-
Baer, M.1
-
39
-
-
0030602365
-
Generalization of the Mulliken-Hush Treatment for the Calculation of Electron Transfer Matrix Elements
-
Cave, R. J.; Newton, M. D. Generalization of the Mulliken-Hush Treatment for the Calculation of Electron Transfer Matrix Elements Chem. Phys. Lett. 1996, 249, 15-19
-
(1996)
Chem. Phys. Lett.
, vol.249
, pp. 15-19
-
-
Cave, R.J.1
Newton, M.D.2
-
41
-
-
48249133983
-
2 Rationalized by Ab Initio Time-Domain Density Functional Theory
-
2 Rationalized by Ab Initio Time-Domain Density Functional Theory J. Am. Chem. Soc. 2008, 130, 9756-9762
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 9756-9762
-
-
Duncan, W.R.1
Prezhdo, O.V.2
-
42
-
-
84872703144
-
The Calculations of Excited-State Properties with Time-Dependent Density Functional Theory
-
Adamo, C.; Jacquemin, D. The Calculations of Excited-State Properties with Time-Dependent Density Functional Theory Chem. Soc. Rev. 2013, 42, 845-856
-
(2013)
Chem. Soc. Rev.
, vol.42
, pp. 845-856
-
-
Adamo, C.1
Jacquemin, D.2
-
43
-
-
84961987022
-
Modeling Solvent Effects on Electronic Excited States
-
DeFusco, A.; Minezawa, N.; Slipchenko, L. V.; Zahariev, F.; Gordon, M. S. Modeling Solvent Effects on Electronic Excited States J. Phys. Chem. Lett. 2011, 2, 2184-2192
-
(2011)
J. Phys. Chem. Lett.
, vol.2
, pp. 2184-2192
-
-
Defusco, A.1
Minezawa, N.2
Slipchenko, L.V.3
Zahariev, F.4
Gordon, M.S.5
-
44
-
-
84875504928
-
Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective
-
Pastore, M.; De Angelis, F. Intermolecular Interactions in Dye-Sensitized Solar Cells: A Computational Modeling Perspective J. Phys. Chem. Lett. 2013, 4, 956-974
-
(2013)
J. Phys. Chem. Lett.
, vol.4
, pp. 956-974
-
-
Pastore, M.1
De Angelis, F.2
-
46
-
-
36449001385
-
Quantum Decoherence in Mixed Quantum-Classical Systems: Nonadiabatic Processes
-
Bittner, E. R.; Rossky, P. J. Quantum Decoherence in Mixed Quantum-Classical Systems: Nonadiabatic Processes J. Chem. Phys. 1995, 103, 8130-8143
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 8130-8143
-
-
Bittner, E.R.1
Rossky, P.J.2
-
47
-
-
0000374824
-
Mean Field Approximation for the Stochastic Schrödinger Equation
-
Prezhdo, O. V. Mean Field Approximation for the Stochastic Schrödinger Equation J. Chem. Phys. 1999, 111, 8366-8377
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 8366-8377
-
-
Prezhdo, O.V.1
-
49
-
-
0035366608
-
A Natural Decay of Mixing Algorithm for Non-Born-Oppenheimer Trajectories
-
Hack, M. D.; Truhlar, D. G. A Natural Decay of Mixing Algorithm for Non-Born-Oppenheimer Trajectories J. Chem. Phys. 2001, 114, 9305-9314
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 9305-9314
-
-
Hack, M.D.1
Truhlar, D.G.2
-
50
-
-
29244452328
-
Mean-Field Dynamics with Stochastic Decoherence (MF-SD): A New Algorithm for Nonadiabatic Mixed Quantum/Classical Molecular-Dynamics Simulations with Nuclear-Induced Decoherence
-
Bedard-Hearn, M. J.; Larsen, R. E.; Schwartz, B. J. Mean-Field Dynamics with Stochastic Decoherence (MF-SD): A New Algorithm for Nonadiabatic Mixed Quantum/Classical Molecular-Dynamics Simulations with Nuclear-Induced Decoherence J. Chem. Phys. 2005, 123, 234106
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 234106
-
-
Bedard-Hearn, M.J.1
Larsen, R.E.2
Schwartz, B.J.3
|