-
2
-
-
0008899747
-
-
Kornyshev, A. A., Tosi, M., Ulstrup, J., Eds.; World Scientific: Singapore
-
Electron and Ion Transfer in Condensed Media; Kornyshev, A. A., Tosi, M., Ulstrup, J., Eds.; World Scientific: Singapore, 1997.
-
(1997)
Electron and Ion Transfer in Condensed Media
-
-
-
3
-
-
0002199685
-
Forward-backward initial value representation for the calculation of thermal rate constants for reactions in complex molecular systems
-
Wang, H.; Thoss, M.; Miller, W. H. Forward-backward initial value representation for the calculation of thermal rate constants for reactions in complex molecular systems. J. Chem. Phys. 2000, 112, 47-55.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 47-55
-
-
Wang, H.1
Thoss, M.2
Miller, W.H.3
-
4
-
-
36449000988
-
Quantum rates for a double well coupled to a dissipative bath: Accurate path integral results and comparison with approximate theories
-
Topaler, M.; Makri, N. Quantum rates for a double well coupled to a dissipative bath: Accurate path integral results and comparison with approximate theories. J. Chem. Phys. 1994, 101, 7500-7519.
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 7500-7519
-
-
Topaler, M.1
Makri, N.2
-
5
-
-
0035935794
-
Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations
-
Geva, E.; Shi, Q.; Voth, G. A. Quantum-mechanical reaction rate constants from centroid molecular dynamics simulations. J. Chem. Phys. 2001, 115, 9209-9222.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 9209-9222
-
-
Geva, E.1
Shi, Q.2
Voth, G.A.3
-
6
-
-
0037425654
-
Analytic continuation for quantum nonadiabatic rate constants
-
Golosov, A. A.; Reichman, D. R.; Rabani, E. Analytic continuation for quantum nonadiabatic rate constants. J. Chem. Phys. 2003, 118, 457-460.
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 457-460
-
-
Golosov, A.A.1
Reichman, D.R.2
Rabani, E.3
-
7
-
-
36749119622
-
Classical trajectory model for electronically nonadiabatic collision phenomena. A classical analogue for electronic degrees of freedom
-
Miller, W. H.; McCurdy, C. W. Classical trajectory model for electronically nonadiabatic collision phenomena. A classical analogue for electronic degrees of freedom. J. Chem. Phys. 1978, 69, 5163-5173.
-
(1978)
J. Chem. Phys.
, vol.69
, pp. 5163-5173
-
-
Miller, W.H.1
McCurdy, C.W.2
-
8
-
-
0003081433
-
Semiclassical Description of Nonadiabatic Quantum Dynamics
-
Stock, G.; Thoss, M. Semiclassical Description of Nonadiabatic Quantum Dynamics. Phys. Rev. Lett. 1997, 78, 578-581.
-
(1997)
Phys. Rev. Lett.
, vol.78
, pp. 578-581
-
-
Stock, G.1
Thoss, M.2
-
9
-
-
21444433787
-
LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism
-
194102
-
Bonella, S.; Coker, D. F. LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism. J. Chem. Phys. 2005, 122, No. 194102 (13 pages).
-
(2005)
J. Chem. Phys.
, vol.122
-
-
Bonella, S.1
Coker, D.F.2
-
10
-
-
36049058509
-
Time-dependent semiclassical scattering theory. II. Atomic Collisions
-
Pechukas, P. Time-dependent semiclassical scattering theory. II. Atomic Collisions. Phys. Rev. 1969, 181, 174-185.
-
(1969)
Phys. Rev.
, vol.181
, pp. 174-185
-
-
Pechukas, P.1
-
11
-
-
0000026701
-
Molecular-dynamics study of adiabatic proton-transfer reactions in solution
-
Laria, D.; Ciccotti, G.; Ferrario, M.; Kapral, R. Molecular-dynamics study of adiabatic proton-transfer reactions in solution. J. Chem. Phys. 1992, 97, 378-388.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 378-388
-
-
Laria, D.1
Ciccotti, G.2
Ferrario, M.3
Kapral, R.4
-
12
-
-
36449005418
-
Proton transfer in solution: Molecular dynamics with quantum transitions
-
Hammes-Schiffer, S.; Tully, J. C. Proton transfer in solution: Molecular dynamics with quantum transitions. J. Chem. Phys. 1994, 101, 4657-4667.
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 4657-4667
-
-
Hammes-Schiffer, S.1
Tully, J.C.2
-
13
-
-
0042240124
-
Dynamics of proton transfer in mesoscopic clusters
-
Consta, S.; Kapral, R. Dynamics of proton transfer in mesoscopic clusters. J. Chem. Phys. 1995, 104, 4581-4590.
-
(1995)
J. Chem. Phys.
, vol.104
, pp. 4581-4590
-
-
Consta, S.1
Kapral, R.2
-
14
-
-
0002969678
-
Mixed quantum-classical dynamics: Mean-field and surface-hopping
-
Berne, B. J., Ciccotti, G., Coker, D. F., Eds.; World Scientific: Singapore, Chapter 21
-
Tully, J. C. Mixed quantum-classical dynamics: mean-field and surface-hopping. In Classical and Quantum Dynamics in Condensed Phase Simulations; Berne, B. J., Ciccotti, G., Coker, D. F., Eds.; World Scientific: Singapore, 1998; Chapter 21.
-
(1998)
Classical and Quantum Dynamics in Condensed Phase Simulations
-
-
Tully, J.C.1
-
15
-
-
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
-
16
-
-
0000769032
-
Quantized mean-field approximation
-
Brooksby, C.; Prezhdo, O. V. Quantized mean-field approximation. Chem. Phys. Lett. 2001, 346, 463-469.
-
(2001)
Chem. Phys. Lett.
, vol.346
, pp. 463-469
-
-
Brooksby, C.1
Prezhdo, O.V.2
-
17
-
-
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
-
18
-
-
36448999802
-
Stationary phase surface hopping for nonadiabatic dynamics: Two-state systems
-
Webster, F.; Wang, E. T.; Rossky, P. J.; Friesner, R. A. Stationary phase surface hopping for nonadiabatic dynamics: Two-state systems. J. Chem. Phys. 1994, 100, 4835-4847.
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 4835-4847
-
-
Webster, F.1
Wang, E.T.2
Rossky, P.J.3
Friesner, R.A.4
-
19
-
-
36449001803
-
Methods for molecular dynamics with nonadiabatic transitions
-
Coker, D. F.; Xiao, L. Methods for molecular dynamics with nonadiabatic transitions. J. Chem. Phys. 1995, 102, 496-510.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 496-510
-
-
Coker, D.F.1
Xiao, L.2
-
20
-
-
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
-
21
-
-
0009162588
-
Quantum decoherence: A consistent histories treatment of condensed phase nonadiabatic quantum molecular dynamics
-
Bittner, E. R.; Schwartz, B. J.; Rossky, P. J. Quantum decoherence: a consistent histories treatment of condensed phase nonadiabatic quantum molecular dynamics. J. Mol. Struct. (THEOCHEM) 1997, 389, 203-216.
-
(1997)
J. Mol. Struct. (THEOCHEM)
, vol.389
, pp. 203-216
-
-
Bittner, E.R.1
Schwartz, B.J.2
Rossky, P.J.3
-
22
-
-
0001385642
-
Mixed quantum-classical dynamics
-
Kapral, R.; Ciccotti, G. Mixed quantum-classical dynamics. J. Chem. Phys. 1999, 110, 8919-8929.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 8919-8929
-
-
Kapral, R.1
Ciccotti, G.2
-
23
-
-
33344470553
-
A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments
-
Nielaba, P., Mareschal, M., Ciccotti, G., Eds.; Springer-Verlag: Berlin, Chapter 16
-
Kapral, R.; Ciccotti, G. A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments. In Lecture Notes in Physics; Nielaba, P., Mareschal, M., Ciccotti, G., Eds.; Springer-Verlag: Berlin, 2002; Chapter 16.
-
(2002)
Lecture Notes in Physics
-
-
Kapral, R.1
Ciccotti, G.2
-
24
-
-
84943467308
-
The statistical dynamics of a system consisting of a classical and a quantum subsystem
-
Aleksandrov, I. V. The statistical dynamics of a system consisting of a classical and a quantum subsystem. Z. Naturforsch. 1981, 36a, 902-908.
-
(1981)
Z. Naturforsch.
, vol.36
, pp. 902-908
-
-
Aleksandrov, I.V.1
-
25
-
-
27744523709
-
Dynamical equations of quantum-classical systems
-
Gerasimenko, V. I. Dynamical equations of quantum-classical systems. Theor. Math. Phys. 1982, 50, 77-87.
-
(1982)
Theor. Math. Phys.
, vol.50
, pp. 77-87
-
-
Gerasimenko, V.I.1
-
26
-
-
0001191454
-
Semiclassical physics and quantum fluctuations
-
Boucher, W.; Traschen, J. Semiclassical physics and quantum fluctuations. Phys. Rev. D 1988, 37, 3522-3532.
-
(1988)
Phys. Rev. D
, vol.37
, pp. 3522-3532
-
-
Boucher, W.1
Traschen, J.2
-
27
-
-
17044459319
-
Statistical mechanics of a spin-polarized plasma
-
Zhang, W. Y.; Balescu, R. Statistical mechanics of a spin-polarized plasma. J. Plasma Phys. 1988, 40, 199-213.
-
(1988)
J. Plasma Phys.
, vol.40
, pp. 199-213
-
-
Zhang, W.Y.1
Balescu, R.2
-
28
-
-
0031095742
-
Semiclassical-limit molecular dynamics on multiple electronic surfaces
-
Martens, C. C.; Fang, J.-Y. Semiclassical-limit molecular dynamics on multiple electronic surfaces. J. Chem. Phys. 1996, 106, 4918-4930.
-
(1996)
J. Chem. Phys.
, vol.106
, pp. 4918-4930
-
-
Martens, C.C.1
Fang, J.-Y.2
-
29
-
-
0037461490
-
Quantum-classical Liouville approach to molecular dynamics: Surface hopping Gaussian phase-space packets
-
Horenko, I.; Salzmann, C.; Schmidt, B.; Schütte, C. Quantum-classical Liouville approach to molecular dynamics: Surface hopping Gaussian phase-space packets. J. Chem. Phys. 2002, 117, 11075-11088.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 11075-11088
-
-
Horenko, I.1
Salzmann, C.2
Schmidt, B.3
Schütte, C.4
-
30
-
-
4444279221
-
A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism
-
Shi, Q.; Geva, E. A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism. J. Chem. Phys. 2004, 121, 3393-3404.
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 3393-3404
-
-
Shi, Q.1
Geva, E.2
-
31
-
-
0000176072
-
Mixing quantum and classical mechanics
-
Prezhdo, O. V.; Kisil, V. V. Mixing quantum and classical mechanics. Phys. Rev. A 1997, 56, 162-175.
-
(1997)
Phys. Rev. A
, vol.56
, pp. 162-175
-
-
Prezhdo, O.V.1
Kisil, V.V.2
-
32
-
-
33745014742
-
On the quantum correction for thermodynamic equilibrium
-
Wigner, E. On the quantum correction for thermodynamic equilibrium. Phys. Rev. 1932, 40, 749-759.
-
(1932)
Phys. Rev.
, vol.40
, pp. 749-759
-
-
Wigner, E.1
-
33
-
-
22544447079
-
Quantum-classical Liouville dynamics of nonadiabatic proton transfer
-
Hanna, G.; Kapral, R. Quantum-classical Liouville dynamics of nonadiabatic proton transfer. J. Chem. Phys. 2005, 122, 244505-1-244505-11.
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 2445051-24450511
-
-
Hanna, G.1
Kapral, R.2
-
34
-
-
0037078457
-
Sequential short-time propagation of quantum-classical dynamics
-
McKernan, D.; Kapral, R.; Ciccotti, G. Sequential short-time propagation of quantum-classical dynamics. J. Phys.: Condens. Matter 2002, 14, 9069-9076.
-
(2002)
J. Phys.: Condens. Matter
, vol.14
, pp. 9069-9076
-
-
McKernan, D.1
Kapral, R.2
Ciccotti, G.3
-
35
-
-
0001222359
-
Quantum Statistical Mechanical Theory of the Rate of Exchange Chemical Reactions in the Gas Phase
-
Yamamoto, T. Quantum Statistical Mechanical Theory of the Rate of Exchange Chemical Reactions in the Gas Phase. J. Chem. Phys. 1969, 33, 281-289.
-
(1969)
J. Chem. Phys.
, vol.33
, pp. 281-289
-
-
Yamamoto, T.1
-
36
-
-
33748374124
-
Statistical mechanics of isomerization dynamics in liquids and the transition state approximation
-
Chandler, D. Statistical mechanics of isomerization dynamics in liquids and the transition state approximation. J. Chem. Phys. 1978, 68, 2959-2970.
-
(1978)
J. Chem. Phys.
, vol.68
, pp. 2959-2970
-
-
Chandler, D.1
-
37
-
-
0003692531
-
Chemical rate laws and rate constants
-
Berne, B. J., Ciccotti, G., Coker, D. F., Eds.; World Scientific: Singapore, Chapter 24
-
Kapral, R.; Consta, S.; McWhirter, L. Chemical rate laws and rate constants. In Classical and Quantum Dynamics in Condensed Phase Simulations; Berne, B. J., Ciccotti, G., Coker, D. F., Eds.; World Scientific: Singapore, 1998; Chapter 24.
-
(1998)
Classical and Quantum Dynamics in Condensed Phase Simulations
-
-
Kapral, R.1
Consta, S.2
McWhirter, L.3
-
38
-
-
0038540166
-
Quantum-classical dynamics of nonadiabatic chemical reactions
-
Sergi, A.; Kapral, R. Quantum-classical dynamics of nonadiabatic chemical reactions. J. Chem. Phys. 2003, 118, 8566-8575.
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 8566-8575
-
-
Sergi, A.1
Kapral, R.2
-
39
-
-
0035473741
-
Statistical mechanics of quantum-classical systems
-
Nielsen, S.; Kapral, R.; Ciccotti, G. Statistical mechanics of quantum-classical systems. J. Chem. Phys. 2001, 115, 5805-5815.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 5805-5815
-
-
Nielsen, S.1
Kapral, R.2
Ciccotti, G.3
-
40
-
-
0000044605
-
A quantum molecular-dynamics study of proton-transfer reactions along asymmetrical H bonds in solution
-
Azzouz, H.; Borgis, D. A quantum molecular-dynamics study of proton-transfer reactions along asymmetrical H bonds in solution. J. Chem. Phys. 1993, 98, 7361-7374.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 7361-7374
-
-
Azzouz, H.1
Borgis, D.2
-
41
-
-
0035829629
-
Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent
-
McRae, R. P.; Schenter, G. K.; Garrett, B. C.; Svetlicic, Z.; Truhlar, D. G. Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent. J. Chem. Phys. 2001, 115, 8460-8480.
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 8460-8480
-
-
McRae, R.P.1
Schenter, G.K.2
Garrett, B.C.3
Svetlicic, Z.4
Truhlar, D.G.5
-
42
-
-
0032615369
-
A molecular dynamics quantum Kramers study of proton transfer in solution
-
Antoniou, D.; Schwartz, S. D. A molecular dynamics quantum Kramers study of proton transfer in solution. J. Chem. Phys. 1999, 110, 465-472.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 465-472
-
-
Antoniou, D.1
Schwartz, S.D.2
-
43
-
-
0000378543
-
Quantum proton transfer with spatially dependent friction: Phenol-amine in methyl chloride
-
Antoniou, D.; Schwartz, S. D. Quantum proton transfer with spatially dependent friction: Phenol-amine in methyl chloride. J. Chem. Phys. 1999, 110, 7359-7364.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 7359-7364
-
-
Antoniou, D.1
Schwartz, S.D.2
-
44
-
-
0042381328
-
Molecular dynamics with quantum transitions for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions
-
Kim, S. Y.; Hammes-Schiffer, S. Molecular dynamics with quantum transitions for proton transfer: Quantum treatment of hydrogen and donor-acceptor motions. J. Chem. Phys. 2003, 119, 4389-4398.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 4389-4398
-
-
Kim, S.Y.1
Hammes-Schiffer, S.2
-
45
-
-
18744406531
-
Path integral evaluation of the quantum instanton rate constant for proton transfer in a polar solvent
-
044106
-
Yamamoto, T.; Miller, W. H. Path integral evaluation of the quantum instanton rate constant for proton transfer in a polar solvent. J. Chem. Phys. 2005, 122, No. 044106 (13 pages).
-
(2005)
J. Chem. Phys.
, vol.122
-
-
Yamamoto, T.1
Miller, W.H.2
-
46
-
-
0022004980
-
Electron Transfers in Chemistry and Biology
-
Marcus, R. A.; Sutin, N. Electron Transfers in Chemistry and Biology. Biochim. Biophys. Acta 1985, 811, 265-322.
-
(1985)
Biochim. Biophys. Acta
, vol.811
, pp. 265-322
-
-
Marcus, R.A.1
Sutin, N.2
-
47
-
-
0007836334
-
Dynamics of reactions in polar solvents. Semiclassical trajectory studies of electron-transfer and proton-transfer reactions
-
Warshel, A. Dynamics of reactions in polar solvents. Semiclassical trajectory studies of electron-transfer and proton-transfer reactions. J. Phys. Chem. 1982, 86, 2218-2224.
-
(1982)
J. Phys. Chem.
, vol.86
, pp. 2218-2224
-
-
Warshel, A.1
-
48
-
-
4243661501
-
Constrained reaction coordinate dynamics for the simulation of rare events
-
Carter, E.; Ciccotti, G.; Hynes, J. T.; Kapral, R. Constrained reaction coordinate dynamics for the simulation of rare events. Chem. Phys. Lett. 1989, 156, 472-477.
-
(1989)
Chem. Phys. Lett.
, vol.156
, pp. 472-477
-
-
Carter, E.1
Ciccotti, G.2
Hynes, J.T.3
Kapral, R.4
|