-
3
-
-
33645813968
-
Nonadiabatic Unimolecular Reactions. 1. A Statistical Formulation for the Rate Constants
-
Lorquet, J. C.; Leyh-Nihant, B. Nonadiabatic Unimolecular Reactions. 1. A Statistical Formulation For the Rate Constants J. Phys. Chem. 1988, 92, 4778-4783
-
(1988)
J. Phys. Chem.
, vol.92
, pp. 4778-4783
-
-
Lorquet, J.C.1
Leyh-Nihant, B.2
-
4
-
-
0001205106
-
A Phase-Space Theory and Monte Carlo Sampling Method for Studying Nonadiabatic Unimolecular Reactions
-
Marks, A. J.; Thompson, D. L. A Phase-Space Theory and Monte Carlo Sampling Method for Studying Nonadiabatic Unimolecular Reactions J. Chem. Phys. 1992, 96, 1911-1918
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1911-1918
-
-
Marks, A.J.1
Thompson, D.L.2
-
6
-
-
36448998861
-
Nonadiabatic Transition State Theory and Multiple Potential Energy Surface Molecular Dynamics of Infrequent Events
-
Hammes-Schiffer, S.; Tully, J. Nonadiabatic Transition State Theory and Multiple Potential Energy Surface Molecular Dynamics of Infrequent Events J. Chem. Phys. 1995, 103, 8528-8537
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 8528-8537
-
-
Hammes-Schiffer, S.1
Tully, J.2
-
7
-
-
0000118535
-
Statistical Model for Nonadiabatic Decay of an Exciplex Strongly Coupled to a Dissociative Continuum
-
Topaler, M. S.; Truhlar, D. G. Statistical Model for Nonadiabatic Decay of an Exciplex Strongly Coupled to a Dissociative Continuum J. Chem. Phys. 1997, 107, 392-401
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 392-401
-
-
Topaler, M.S.1
Truhlar, D.G.2
-
8
-
-
0033572562
-
Spin-Forbidden Dehydrogenation of Methoxy Cation: A Statistical View
-
Harvey, J. N.; Aschi, M. Spin-Forbidden Dehydrogenation of Methoxy Cation: A Statistical View Phys. Chem. Chem. Phys. 1999, 1, 5555-5563
-
(1999)
Phys. Chem. Chem. Phys.
, vol.1
, pp. 5555-5563
-
-
Harvey, J.N.1
Aschi, M.2
-
10
-
-
0035108733
-
Nonadiabatic Transition-State Theory: A Monte Carlo Study of Competing Bond Fission Process in Bromoacetyl Chloride
-
Marks, A. J. Nonadiabatic Transition-State Theory: A Monte Carlo Study of Competing Bond Fission Process in Bromoacetyl Chloride J. Chem. Phys. 2001, 114, 1700-1708
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 1700-1708
-
-
Marks, A.J.1
-
11
-
-
9744269992
-
Evaluation of Canonical and Microcanonical Nonadiabatic Rate Constants by Using the Zhu-Nakamura Formulas
-
Zhao, Y.; Mil'nikov, G.; Nakamura, H. Evaluation of Canonical and Microcanonical Nonadiabatic Rate Constants by Using the Zhu-Nakamura Formulas J. Chem. Phys. 2004, 121, 8854-8860
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 8854-8860
-
-
Zhao, Y.1
Mil'Nikov, G.2
Nakamura, H.3
-
12
-
-
33746360924
-
Semiclassical Treatment of Thermally Activated Electron Transfer in the Intermediate to Strong Electronic Coupling Regime under the Fast Dielectric Relaxation
-
Zhao, Y.; Liang, W.; Nakamura, H. Semiclassical Treatment of Thermally Activated Electron Transfer in the Intermediate to Strong Electronic Coupling Regime under the Fast Dielectric Relaxation J. Phys. Chem. A 2006, 110, 8204-8212
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 8204-8212
-
-
Zhao, Y.1
Liang, W.2
Nakamura, H.3
-
13
-
-
33749589728
-
Dynamics of Nonadiabatic Chemical Reactions
-
Nakamura, H. Dynamics of Nonadiabatic Chemical Reactions J. Phys. Chem. A 2006, 110, 10929-10946
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 10929-10946
-
-
Nakamura, H.1
-
14
-
-
33747473323
-
Electron Transfer Rate Uniformly Valid from Nonadiabatic to Adiabatic Regime Based on the Zhu-Nakamura Theory
-
Zhao, Y.; Nakamura, H. Electron Transfer Rate Uniformly Valid from Nonadiabatic to Adiabatic Regime Based on the Zhu-Nakamura Theory J. Theor. Comp. Chem. 2006, 5, 299-306
-
(2006)
J. Theor. Comp. Chem.
, vol.5
, pp. 299-306
-
-
Zhao, Y.1
Nakamura, H.2
-
15
-
-
34047238394
-
Semiclassical Treatment of Thermally Activated Electron Transfer in the Inverted Region under the Fast Dielectric Relaxation
-
Zhao, Y.; Han, M.; Liang, W.; Nakamura, H. Semiclassical Treatment of Thermally Activated Electron Transfer in the Inverted Region under the Fast Dielectric Relaxation J. Phys. Chem. A 2007, 111, 2047-2053
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 2047-2053
-
-
Zhao, Y.1
Han, M.2
Liang, W.3
Nakamura, H.4
-
16
-
-
33845958847
-
Understanding the Kinetics of Spin-Forbidden Chemical Reactions
-
Harvey, J. N. Understanding the Kinetics of Spin-Forbidden Chemical Reactions Phys. Chem. Chem. Phys. 2007, 9, 331-343
-
(2007)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 331-343
-
-
Harvey, J.N.1
-
17
-
-
0002634919
-
The Transition State Method
-
Wigner, E. The Transition State Method Trans. Faraday Soc. 1938, 34, 29-41
-
(1938)
Trans. Faraday Soc.
, vol.34
, pp. 29-41
-
-
Wigner, E.1
-
18
-
-
33947369599
-
Modeling the Kinetics of Bimolecular Reactions
-
Fernandez-Ramos, A.; Miller, J. A.; Klippenstein, S. J.; Truhlar, D. G. Modeling the Kinetics of Bimolecular Reactions Chem. Rev. 2006, 106, 4518-4584
-
(2006)
Chem. Rev.
, vol.106
, pp. 4518-4584
-
-
Fernandez-Ramos, A.1
Miller, J.A.2
Klippenstein, S.J.3
Truhlar, D.G.4
-
19
-
-
0001150222
-
Importance of Nonseparability in Quantum Mechanical Transition-State Theory
-
Miller, W. H. Importance of Nonseparability in Quantum Mechanical Transition-State Theory Acc. Chem. Res. 1976, 9, 306-312
-
(1976)
Acc. Chem. Res.
, vol.9
, pp. 306-312
-
-
Miller, W.H.1
-
20
-
-
36749104593
-
Classical Transition State Theory Is Exact if the Transition State Is Unique
-
Pechukas, P.; Pollak, E. Classical Transition State Theory Is Exact if the Transition State Is Unique J. Chem. Phys. 1979, 71, 2062-2068
-
(1979)
J. Chem. Phys.
, vol.71
, pp. 2062-2068
-
-
Pechukas, P.1
Pollak, E.2
-
21
-
-
36749118190
-
Quantum Mechanical Transition State Theory and a New Semiclassical Model for Reaction Rate Constants
-
Miller, W. H. Quantum Mechanical Transition State Theory and a New Semiclassical Model for Reaction Rate Constants J. Chem. Phys. 1974, 61, 1823-1834
-
(1974)
J. Chem. Phys.
, vol.61
, pp. 1823-1834
-
-
Miller, W.H.1
-
23
-
-
33845555998
-
A General Small-Curvature Approximation for Transition-State-Theory Transmission Coefficients
-
Skodje, R. T.; Truhlar, D. G.; Garrett, B. C. A General Small-Curvature Approximation for Transition-State-Theory Transmission Coefficients J. Phys. Chem. A 1981, 85, 3019-3023
-
(1981)
J. Phys. Chem. A
, vol.85
, pp. 3019-3023
-
-
Skodje, R.T.1
Truhlar, D.G.2
Garrett, B.C.3
-
24
-
-
0002520887
-
Ab Initio Calculation of Anharmonic Constants for a Transition State, with Application to Semiclassical Transition State Tunneling Probabilities
-
Miller, W. H.; Hernandez, R.; Handy, N. C.; Jayatilaka, D.; Willets, A. Ab Initio Calculation of Anharmonic Constants for a Transition State, with Application to Semiclassical Transition State Tunneling Probabilities Chem. Phys. Lett. 1990, 172, 62-68
-
(1990)
Chem. Phys. Lett.
, vol.172
, pp. 62-68
-
-
Miller, W.H.1
Hernandez, R.2
Handy, N.C.3
Jayatilaka, D.4
Willets, A.5
-
25
-
-
0001227051
-
Test of the Accuracy of Small-Curvature and Minimum-Energy Reference Paths for Parametrizing the Search for Least-Action Tunneling Paths
-
Lynch, G. C.; Truhlar, D. G.; Garrett, B. C. Test of the Accuracy of Small-Curvature and Minimum-Energy Reference Paths for Parametrizing the Search for Least-Action Tunneling Paths J. Chem. Phys. 1989, 90, 3102-3109
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 3102-3109
-
-
Lynch, G.C.1
Truhlar, D.G.2
Garrett, B.C.3
-
26
-
-
84890515613
-
Improved Multidimensional Semiclassical Tunneling Theory
-
Wagner, A. F. Improved Multidimensional Semiclassical Tunneling Theory J. Phys. Chem. A 2013, 177, 13089-13100
-
(2013)
J. Phys. Chem. A
, vol.177
, pp. 13089-13100
-
-
Wagner, A.F.1
-
27
-
-
59249108879
-
Decoherence in Combined Quantum Mechanical and Classical Mechanical Methods for Dynamics as Illustrated for Non-Born-Oppenheimer Trajectories
-
In; Micha, D. A. Burghardt, I. Springer: Berlin
-
Truhlar, D. G. Decoherence in Combined Quantum Mechanical and Classical Mechanical Methods for Dynamics as Illustrated for Non-Born-Oppenheimer Trajectories. In Quantum Dynamics of Complex Molecular Simulations; Micha, D. A.; Burghardt, I., Eds.; Springer: Berlin, 2007; pp 227-243.
-
(2007)
Quantum Dynamics of Complex Molecular Simulations
, pp. 227-243
-
-
Truhlar, D.G.1
-
28
-
-
84926780373
-
Non-Adiabatic Transitions Near the Turning Point in Atomic Collisions
-
Nikitin, E. E. Non-Adiabatic Transitions Near the Turning Point in Atomic Collisions Opt. Spectrosk. 1961, 11, 452-456
-
(1961)
Opt. Spectrosk.
, vol.11
, pp. 452-456
-
-
Nikitin, E.E.1
-
30
-
-
0001310177
-
The Two-State S Matrix for the Landau-Zener Potential Curve Crossing Model: Predissociation and Resonant Scattering
-
Coveney, P. V.; Child, M. S.; Barany, A. The Two-State S Matrix for the Landau-Zener Potential Curve Crossing Model: Predissociation and Resonant Scattering J. Phys. B: At. Mol. Phys. 1985, 18, 4557-4580
-
(1985)
J. Phys. B: At. Mol. Phys.
, vol.18
, pp. 4557-4580
-
-
Coveney, P.V.1
Child, M.S.2
Barany, A.3
-
31
-
-
0031003157
-
High Pressure Studies of Moist Carbon Monoxide/Nitrous Oxide Kinetics
-
Allen, M. T.; Yetter, R. A.; Dryer, F. L. High Pressure Studies of Moist Carbon Monoxide/Nitrous Oxide Kinetics Combust. Flame 1997, 109, 449
-
(1997)
Combust. Flame
, vol.109
, pp. 449
-
-
Allen, M.T.1
Yetter, R.A.2
Dryer, F.L.3
-
32
-
-
0016649085
-
Thermal Dissociation and Recombination of Polyatomic Molecules
-
Troe, J. Thermal Dissociation and Recombination of Polyatomic Molecules 15th Symp. (Int.) Combust., 1975, 15, 667-680
-
(1975)
15th Symp. (Int.) Combust.
, vol.15
, pp. 667-680
-
-
Troe, J.1
-
33
-
-
0034209505
-
Ab Initio Study of Spin-Forbidden Unimolecular Decomposition of Carbon Dioxide
-
Hwang, D.-Y.; Mebel, A. M. Ab Initio Study of Spin-Forbidden Unimolecular Decomposition of Carbon Dioxide Chem. Phys. 2000, 256, 169-176
-
(2000)
Chem. Phys.
, vol.256
, pp. 169-176
-
-
Hwang, D.-Y.1
Mebel, A.M.2
-
35
-
-
8444240480
-
Coherent Switching with Decay of Mixing: An Improved Treatment of Electronic Coherence for Non-Born-Oppenheimer Trajectories
-
Zhu, C.; Nangia, S.; Jasper, A. W.; Truhlar, D. G. Coherent Switching with Decay of Mixing: An Improved Treatment of Electronic Coherence for Non-Born-Oppenheimer Trajectories J. Chem. Phys. 2004, 121, 7658-7670
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 7658-7670
-
-
Zhu, C.1
Nangia, S.2
Jasper, A.W.3
Truhlar, D.G.4
-
36
-
-
5244329379
-
Determination of the Lowest-Energy Point on the Crossing Seam between Two Potential Surfaces Using the Energy Gradient
-
Noga, K.; Morokuma, K. Determination of the Lowest-Energy Point on the Crossing Seam between Two Potential Surfaces Using the Energy Gradient Chem. Phys. Lett. 1985, 119, 371-374
-
(1985)
Chem. Phys. Lett.
, vol.119
, pp. 371-374
-
-
Noga, K.1
Morokuma, K.2
-
37
-
-
0032371420
-
The Singlet and Triplet States of the Phenyl Cation. A Hybrid Approach for Locating Minimum Energy Crossing Points between Non-interacting Potential Energy Surfaces
-
Harvery, J. N.; Aschi, M.; Schwarz, H.; Koch, W. The Singlet and Triplet States of the Phenyl Cation. A Hybrid Approach for Locating Minimum Energy Crossing Points between Non-interacting Potential Energy Surfaces Theor. Chem. Acc. 1998, 99, 95-99
-
(1998)
Theor. Chem. Acc.
, vol.99
, pp. 95-99
-
-
Harvery, J.N.1
Aschi, M.2
Schwarz, H.3
Koch, W.4
-
38
-
-
0002636472
-
Zur Theorie der Energieubertragung. II
-
Landau, L. D. Zur Theorie der Energieubertragung. II Phys. Z. Sowjetunion 1932, 2, 46
-
(1932)
Phys. Z. Sowjetunion
, vol.2
, pp. 46
-
-
Landau, L.D.1
-
39
-
-
0001332554
-
Non-Adiabatic Crossing of Energy Levels
-
Zener, C. Non-Adiabatic Crossing of Energy Levels Proc. R. Soc. London, Ser. A 1932, 137, 696
-
(1932)
Proc. R. Soc. London, Ser. A
, vol.137
, pp. 696
-
-
Zener, C.1
-
40
-
-
18844408100
-
The Landau-Zener Formula
-
Wittig, C. The Landau-Zener Formula J. Phys. Chem. B 2005, 109, 8429-8430
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 8429-8430
-
-
Wittig, C.1
-
41
-
-
0037118392
-
Symmetry-Forbidden vs Symmetry-Allowed Electron and Hole Transfer in Medium Sized Intramolecular Organic Donor-Acceptor Radical Ions. A Trajectory Surface Hopping Study
-
Jones, G. A.; Paddon-Row, M. N.; Carpenter, B. K.; Piotrowiak, P. Symmetry-Forbidden vs Symmetry-Allowed Electron and Hole Transfer in Medium Sized Intramolecular Organic Donor-Acceptor Radical Ions. A Trajectory Surface Hopping Study J. Phys. Chem. A 2002, 106, 5011-5021
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 5011-5021
-
-
Jones, G.A.1
Paddon-Row, M.N.2
Carpenter, B.K.3
Piotrowiak, P.4
-
42
-
-
79959251943
-
Algorithms for Sampling a Quantum Microcanoncial Ensemble of Harmonic Oscillators at Potential Minima and Conical Intersections
-
Park, K.; Engelkemier, J.; Persico, M.; Manikandan, P.; Hase, W. L. Algorithms for Sampling a Quantum Microcanoncial Ensemble of Harmonic Oscillators at Potential Minima and Conical Intersections J. Phys. Chem. A 2011, 115, 6603-6609
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 6603-6609
-
-
Park, K.1
Engelkemier, J.2
Persico, M.3
Manikandan, P.4
Hase, W.L.5
-
43
-
-
0001680633
-
Theory of Nonadiabatic Transitions for General 2-State Curve Crossing Problems. 1. Nonadiabatic Tunneling Case
-
Zhu, C.; Nakamura, H. Theory of Nonadiabatic Transitions for General 2-State Curve Crossing Problems. 1. Nonadiabatic Tunneling Case J. Chem. Phys. 1994, 101, 10630-10647
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 10630-10647
-
-
Zhu, C.1
Nakamura, H.2
-
44
-
-
36449006479
-
Theory of Nonadiabatic Transitions for General 2-State Curve Crossing Problems. 2. Landau-Zener Case
-
Zhu, C.; Nakamura, H. Theory of Nonadiabatic Transitions for General 2-State Curve Crossing Problems. 2. Landau-Zener Case J. Chem. Phys. 1995, 102, 7448-7461
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 7448-7461
-
-
Zhu, C.1
Nakamura, H.2
-
46
-
-
85108113442
-
Non-Born-Oppenheimer Molecular Dynamics for Conical Intersections, Avoided Crossings, and Weak Interactions
-
Jasper, A. W.; Truhlar, D. G. Non-Born-Oppenheimer Molecular Dynamics for Conical Intersections, Avoided Crossings, and Weak Interactions Adv. Ser. Phys. Chem. 2011, 17, 375-412
-
(2011)
Adv. Ser. Phys. Chem.
, vol.17
, pp. 375-412
-
-
Jasper, A.W.1
Truhlar, D.G.2
-
47
-
-
0001370671
-
An Exact Trajectory Surface Hopping Procedure: Comparision with Exact Quantal Calculations
-
Parlant, G.; Gislason, E. A. An Exact Trajectory Surface Hopping Procedure: Comparision with Exact Quantal Calculations J. Chem. Phys. 1989, 91, 4416-4418
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 4416-4418
-
-
Parlant, G.1
Gislason, E.A.2
-
48
-
-
1642632848
-
Critical Evaluation of Approximate Quantum Decoherence Rates for an Electronic Transition in Methanol Solution
-
Turi, L.; Rossky, P. J. Critical Evaluation of Approximate Quantum Decoherence Rates for an Electronic Transition in Methanol Solution J. Chem. Phys. 2004, 120, 3688
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 3688
-
-
Turi, L.1
Rossky, P.J.2
-
49
-
-
36348953117
-
Non-Born-Oppenheimer Molecular Dynamics of Na···FH
-
Jasper, A. W.; Truhlar, D. G. Non-Born-Oppenheimer Molecular Dynamics of Na···FH J. Chem. Phys. 2007, 127, 194306
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 194306
-
-
Jasper, A.W.1
Truhlar, D.G.2
-
50
-
-
79952115747
-
Including Quantum Decoherence in Surface Hopping
-
Granucci, G.; Persico, M.; Zoccante, A. Including Quantum Decoherence in Surface Hopping J. Chem. Phys. 2010, 133, 134111
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 134111
-
-
Granucci, G.1
Persico, M.2
Zoccante, A.3
-
51
-
-
80455132415
-
Fewest-Switches Hopping and Decoherence in Multiple Dimensions
-
Subotnik, J. E. Fewest-Switches Hopping and Decoherence in Multiple Dimensions J. Phys. Chem. A 2011, 115, 12083-12096
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 12083-12096
-
-
Subotnik, J.E.1
-
52
-
-
84871189256
-
Decoherence-Induced Surface Hopping
-
Jaeger, H. M.; Fischer, S.; Prezhdo, O. V. Decoherence-Induced Surface Hopping J. Chem. Phys. 2012, 137, 22A545
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 22A545
-
-
Jaeger, H.M.1
Fischer, S.2
Prezhdo, O.V.3
-
53
-
-
24144456278
-
Electronic Decoherence Time for Non-Born-Oppenheimer Trajectories
-
Jasper, A. W.; Truhlar, D. G. Electronic Decoherence Time for Non-Born-Oppenheimer Trajectories J. Chem. Phys. 2005, 123, 064103
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 064103
-
-
Jasper, A.W.1
Truhlar, D.G.2
-
56
-
-
77949439558
-
Sums and Densities of Fully Coupled Anharmonic Vibrational States: A Comparison of Three Practical Models
-
Nguyen, T. L.; Barker, J. R. Sums and Densities of Fully Coupled Anharmonic Vibrational States: A Comparison of Three Practical Models J. Phys. Chem. A 2010, 114, 3718-3730
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 3718-3730
-
-
Nguyen, T.L.1
Barker, J.R.2
-
57
-
-
84878347695
-
Anharmonic State Counts and Partition Functions for Molecules via Classical Phase Space Integrals in Curvilinear Coordinates
-
Kamarchik, E.; Jasper, A. W. Anharmonic State Counts and Partition Functions for Molecules via Classical Phase Space Integrals in Curvilinear Coordinates J. Chem. Phys. 2013, 128, 194109
-
(2013)
J. Chem. Phys.
, vol.128
, pp. 194109
-
-
Kamarchik, E.1
Jasper, A.W.2
-
58
-
-
84881302971
-
Anharmonic Vibrational Properties from Intrinsic n -Mode State Densities
-
Kamarchik, E.; Jasper, A. W. Anharmonic Vibrational Properties from Intrinsic n -Mode State Densities Phys. Chem. Lett. 2013, 4, 2430-2435
-
(2013)
Phys. Chem. Lett.
, vol.4
, pp. 2430-2435
-
-
Kamarchik, E.1
Jasper, A.W.2
-
59
-
-
33644977889
-
Non-Born-Oppenheimer Molecular Dynamics
-
Jasper, A. W.; Nangia, S.; Zhu, C.; Truhlar, D. G. Non-Born-Oppenheimer Molecular Dynamics Acc. Chem. Res. 2006, 39, 101-108
-
(2006)
Acc. Chem. Res.
, vol.39
, pp. 101-108
-
-
Jasper, A.W.1
Nangia, S.2
Zhu, C.3
Truhlar, D.G.4
-
60
-
-
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
-
61
-
-
0036536063
-
Fewest-Switches with Time Uncertainty: A Modified Trajectory Surface-Hopping Algorithm with Better Accuracy for Electronic Transitions
-
Jasper, A. W.; Stechmann, S. N.; Truhlar, D. G. Fewest-Switches with Time Uncertainty: A Modified Trajectory Surface-Hopping Algorithm with Better Accuracy for Electronic Transitions J. Chem. Phys. 2002, 116, 5424-5431
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 5424-5431
-
-
Jasper, A.W.1
Stechmann, S.N.2
Truhlar, D.G.3
-
62
-
-
0342657916
-
A Classical Analog for Electronic Degrees of Freedom in Nonadiabatic Collision Processes
-
Meyer, H.-D.; Miller, W. H. A Classical Analog for Electronic Degrees of Freedom in Nonadiabatic Collision Processes J. Chem. Phys. 1979, 70, 3214-3223
-
(1979)
J. Chem. Phys.
, vol.70
, pp. 3214-3223
-
-
Meyer, H.-D.1
Miller, W.H.2
-
63
-
-
1942535102
-
Non-Born-Oppenheimer Trajectories with Self-Consistent Decay of Mixing
-
Zhu, C.; Jasper, A. W.; Truhlar, D. G. Non-Born-Oppenheimer Trajectories with Self-Consistent Decay of Mixing J. Chem. Phys. 2004, 120, 5543-5557
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 5543-5557
-
-
Zhu, C.1
Jasper, A.W.2
Truhlar, D.G.3
-
64
-
-
23044485034
-
Conical Intersections and Semiclassical Trajectories: Comparison of Accurate Quantum Dynamics and Analyses of the Trajectories
-
Jasper, A. W.; Truhlar, D. G. Conical Intersections and Semiclassical Trajectories: Comparison of Accurate Quantum Dynamics and Analyses of the Trajectories J. Chem. Phys. 2005, 112, 044101
-
(2005)
J. Chem. Phys.
, vol.112
, pp. 044101
-
-
Jasper, A.W.1
Truhlar, D.G.2
-
67
-
-
77749234225
-
2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States
-
2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States J. Phys. Chem. Lett. 2010, 1, 641-646
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, pp. 641-646
-
-
Dawes, R.1
Jasper, A.W.2
Tao, C.3
Richmond, C.4
Mukarakate, C.5
Kable, S.H.6
Reid, S.A.7
-
68
-
-
0034634787
-
Spin-Orbit Matrix Elements for Internally Contracted Multireference Configuration Interaction Wavefunctions
-
Berning, A.; Schweizer, M.; Werner, H.-J.; Knowles, P. J.; Palmier, P. Spin-Orbit Matrix Elements for Internally Contracted Multireference Configuration Interaction Wavefunctions Mol. Phys. 2000, 98, 1823-1833
-
(2000)
Mol. Phys.
, vol.98
, pp. 1823-1833
-
-
Berning, A.1
Schweizer, M.2
Werner, H.-J.3
Knowles, P.J.4
Palmier, P.5
-
69
-
-
65649111190
-
2 and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces
-
2 and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces J. Phys. Chem. A 2009, 113, 4709-4721
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 4709-4721
-
-
Dawes, R.1
Wagner, A.F.2
Thompson, D.L.3
-
70
-
-
40149094650
-
Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: A Strategy for Efficient Automatic Point Placement in High Dimensions
-
Dawes, R.; Thompson, D. L.; Wagner, A. F.; Minkoff, M. Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: A Strategy for Efficient Automatic Point Placement in High Dimensions J. Chem. Phys. 2008, 128, 084107
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 084107
-
-
Dawes, R.1
Thompson, D.L.2
Wagner, A.F.3
Minkoff, M.4
-
71
-
-
33845503800
-
Unified Statistical Model for "complex and "direct Reaction Mechanisms
-
Miller, W. H. Unified Statistical Model for "Complex and "Direct Reaction Mechanisms J. Chem. Phys. 1976, 65, 2216-2223
-
(1976)
J. Chem. Phys.
, vol.65
, pp. 2216-2223
-
-
Miller, W.H.1
-
72
-
-
0000577218
-
Application of Unimolecular Reaction Rate Theory for Highly Flexible Transition States to the Dissociation of NCNO into NC and NO
-
Klippenstein, S. J.; Khundkar, L. R.; Zewail, A. H.; Marcus, R. A. Application of Unimolecular Reaction Rate Theory for Highly Flexible Transition States to the Dissociation of NCNO into NC and NO J. Chem. Phys. 1988, 89, 4761-4770
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 4761-4770
-
-
Klippenstein, S.J.1
Khundkar, L.R.2
Zewail, A.H.3
Marcus, R.A.4
|