-
1
-
-
0042767657
-
-
10.1063/1.1580111
-
H. Wang and M. Thoss, J. Chem. Phys. 119, 1289 (2003). 10.1063/1.1580111
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 1289
-
-
Wang, H.1
Thoss, M.2
-
2
-
-
33750738895
-
Calculation of reactive flux correlation functions for systems in a condensed phase environment: A multilayer multiconfiguration time-dependent Hartree approach
-
DOI 10.1063/1.2363195
-
H. Wang, D. E. Skinner, and M. Thoss, J. Chem. Phys. 125, 174502 (2006). 10.1063/1.2363195 (Pubitemid 44707839)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.17
, pp. 174502
-
-
Wang, H.1
Skinner, D.E.2
Thoss, M.3
-
3
-
-
77953754266
-
-
10.1021/jz100626h
-
J. M. Bowman, B. J. Braams, S. Carter, C. Chen, G. Czako, B. Fu, X. Huang, E. Kamarchik, A. R. Sharma, B. C. Shepler, Y. Wang, and Z. Xie, J. Phys. Chem. Lett. 1, 1866 (2010). 10.1021/jz100626h
-
(2010)
J. Phys. Chem. Lett.
, vol.1
, pp. 1866
-
-
Bowman, J.M.1
Braams, B.J.2
Carter, S.3
Chen, C.4
Czako, G.5
Fu, B.6
Huang, X.7
Kamarchik, E.8
Sharma, A.R.9
Shepler, B.C.10
Wang, Y.11
Xie, Z.12
-
4
-
-
26444575958
-
Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation
-
DOI 10.1039/b509494a
-
J. M. Herbert and M. Head-Gordon, Phys. Chem. Chem. Phys. 7, 3269 (2005). 10.1039/b509494a (Pubitemid 41417682)
-
(2005)
Physical Chemistry Chemical Physics
, vol.7
, Issue.18
, pp. 3269-3275
-
-
Herbert, J.M.1
Head-Gordon, M.2
-
5
-
-
73649144532
-
-
10.1063/1.3268338
-
A. Odell, A. Delin, B. Johansson, N. Bock, M. Challacombe, and A. M. N. Niklasson, J. Chem Phys. 131, 244106 (2009). 10.1063/1.3268338
-
(2009)
J. Chem Phys.
, vol.131
, pp. 244106
-
-
Odell, A.1
Delin, A.2
Johansson, B.3
Bock, N.4
Challacombe, M.5
Niklasson, A.M.N.6
-
6
-
-
33748775457
-
Time-reversible born-oppenheimer molecular dynamics
-
DOI 10.1103/PhysRevLett.97.123001
-
A. M. N. Niklasson, C. J. Tymczak, and M. Challacombe, Phys. Rev. Lett. 97, 123001 (2006); 10.1103/PhysRevLett.97.123001 (Pubitemid 44414335)
-
(2006)
Physical Review Letters
, vol.97
, Issue.12
, pp. 123001
-
-
Niklasson, A.M.N.1
Tymczak, C.J.2
Challacombe, M.3
-
7
-
-
34247261062
-
Time-reversible ab initio molecular dynamics
-
DOI 10.1063/1.2715556
-
A. M. N. Niklasson, C. J. Tymczak, and M. Challacombe, J. Chem. Phys. 126, 144103 (2007). 10.1063/1.2715556 (Pubitemid 46609985)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.14
, pp. 144103
-
-
Niklasson, A.M.N.1
Tymczak, C.J.2
Challacombe, M.3
-
9
-
-
77954199881
-
-
10.1002/qua.22730
-
T. Zimmermann, J. Ruppen, B. Q. Li, and J. Vanicek, Int. J. Quantum Chem. 110, 2426 (2010). 10.1002/qua.22730
-
(2010)
Int. J. Quantum Chem.
, vol.110
, pp. 2426
-
-
Zimmermann, T.1
Ruppen, J.2
Li, B.Q.3
Vanicek, J.4
-
10
-
-
4243606192
-
-
10.1103/PhysRevLett.55.2471
-
R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471
-
-
Car, R.1
Parrinello, M.2
-
11
-
-
33846891132
-
Efficient and accurate car-parrinello-like approach to born-oppenheimer molecular dynamics
-
DOI 10.1103/PhysRevLett.98.066401
-
T. D. Kuhne, M. Krack, F. R. Mohamed, and M. Parrinello, Phys. Rev. Lett. 98, 066401 (2007). 10.1103/PhysRevLett.98.066401 (Pubitemid 46220444)
-
(2007)
Physical Review Letters
, vol.98
, Issue.6
, pp. 066401
-
-
Kuhne, T.D.1
Krack, M.2
Mohamed, F.R.3
Parrinello, M.4
-
12
-
-
0035827207
-
Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals
-
DOI 10.1063/1.1372182
-
H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 114, 9758 (2001). 10.1063/1.1372182 (Pubitemid 32585976)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.22
, pp. 9758-9763
-
-
Schlegel, H.B.1
Millam, J.M.2
Iyengar, S.S.3
Voth, G.A.4
Daniels, A.D.5
Scuseria, G.E.6
Frisch, M.J.7
-
13
-
-
11144248876
-
Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born-Oppenheimer trajectories
-
DOI 10.1063/1.1814934, 5
-
J. M. Herbert and M. Head-Gordon, J. Chem. Phys. 121, 11542 (2004). 10.1063/1.1814934 (Pubitemid 40048642)
-
(2004)
Journal of Chemical Physics
, vol.121
, Issue.23
, pp. 11542-11556
-
-
Herbert, J.M.1
Head-Gordon, M.2
-
15
-
-
35948961088
-
Quantum wavepacket ab initio molecular dynamics: An approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects
-
DOI 10.1021/jp074522d
-
I. Summer and S. S. Iyengar, J. Phys. Chem A 111, 10313 (2007). 10.1021/jp074522d (Pubitemid 350068933)
-
(2007)
Journal of Physical Chemistry A
, vol.111
, Issue.41
, pp. 10313-10324
-
-
Sumner, I.1
Iyengar, S.S.2
-
18
-
-
43049165304
-
-
10.1016/j.chemphys.2008.01.014
-
B. G. Levine, J. D. Coe, A. M. Virshup, and Todd J. Martinez, Chem. Phys. 347, 3 (2008); 10.1016/j.chemphys.2008.01.014
-
(2008)
Chem. Phys.
, vol.347
, pp. 3
-
-
Levine, B.G.1
Coe, J.D.2
Virshup, A.M.3
Martinez, T.J.4
-
19
-
-
36348975051
-
Ab initio molecular dynamics of excited-state intramolecular proton transfer using multireference perturbation theory
-
DOI 10.1021/jp072027b
-
J. D. Coe, B. G. Levine, and T. J. Martinez, J. Phys. Chem. 111, 11302 (2007). 10.1021/jp072027b (Pubitemid 350149923)
-
(2007)
Journal of Physical Chemistry A
, vol.111
, Issue.44
, pp. 11302-11310
-
-
Coe, J.D.1
Levine, B.G.2
Martinez, T.J.3
-
21
-
-
57749116053
-
-
10.1073/pnas.0808245105
-
I. Kassal, S. P. Jordan, P. J. Love, and A. Aspuru-Guzik, Proc. Nat. Acad. Sci. U.S.A. 105, 18681 (2008). 10.1073/pnas.0808245105
-
(2008)
Proc. Nat. Acad. Sci. U.S.A.
, vol.105
, pp. 18681
-
-
Kassal, I.1
Jordan, S.P.2
Love, P.J.3
Aspuru-Guzik, A.4
-
22
-
-
79961051493
-
-
10.1103/PhysRevLett.107.020501
-
D. W. Lu, N. Y. Xu, R. X. Xu, H. W. Chen, J. B. Gong, J. X. H. Peng, and J. F. Du, Phys. Rev. Lett. 107, 020501 (2011). 10.1103/PhysRevLett.107.020501
-
(2011)
Phys. Rev. Lett.
, vol.107
, pp. 020501
-
-
Lu, D.W.1
Xu, N.Y.2
Xu, R.X.3
Chen, H.W.4
Gong, J.B.5
Peng, J.X.H.6
Du, J.F.7
-
23
-
-
65649142491
-
-
10.1039/b820785b
-
M. Ceotto, S. Atahan, S. Shim, G. F. Tantardini, and A. Aspuru-Guzik, Phys. Chem. Chem. Phys. 11, 3861 (2009). 10.1039/b820785b
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 3861
-
-
Ceotto, M.1
Atahan, S.2
Shim, S.3
Tantardini, G.F.4
Aspuru-Guzik, A.5
-
24
-
-
67649094316
-
-
10.1063/1.3155062
-
M. Ceotto, S. Atahan, G. F. Tantardini, and A. Aspuru-Guzik, J. Chem. Phys. 130, 234113 (2009). 10.1063/1.3155062
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 234113
-
-
Ceotto, M.1
Atahan, S.2
Tantardini, G.F.3
Aspuru-Guzik, A.4
-
26
-
-
79952522173
-
-
10.1063/1.3553179
-
S. Y. Y. Wong, D. M. Benoit, M. Lewerenz, A. Brown, and P.-N. Roy, J. Chem. Phys. 134, 094110 (2011). 10.1063/1.3553179
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 094110
-
-
Wong, S.Y.Y.1
Benoit, D.M.2
Lewerenz, M.3
Brown, A.4
Roy, P.-N.5
-
27
-
-
36849114078
-
-
10.1063/1.1674535
-
W. H. Miller, J. Chem. Phys. 53, 3578 (1970); 10.1063/1.1674535
-
(1970)
J. Chem. Phys.
, vol.53
, pp. 3578
-
-
Miller, W.H.1
-
28
-
-
0001548331
-
-
10.1063/1.1674275
-
W. H. Miller, J. Chem. Phys. 53, 1949 (1970); 10.1063/1.1674275
-
(1970)
J. Chem. Phys.
, vol.53
, pp. 1949
-
-
Miller, W.H.1
-
29
-
-
0035810449
-
The semiclassical initial value representation: A potentially practical way for adding quantum effects to classical molecular dynamics simulations
-
DOI 10.1021/jp003712k
-
W. H. Miller, J. Phys. Chem. A 105, 2942 (2001); 10.1021/jp003712k (Pubitemid 35373060)
-
(2001)
Journal of Physical Chemistry A
, vol.105
, Issue.13
, pp. 2942-2955
-
-
Miller, W.H.1
-
30
-
-
0002911251
-
-
10.1002/SERIES2007
-
W. H. Miller, Adv. Chem. Phys. 25, 69 (1974). 10.1002/SERIES2007
-
(1974)
Adv. Chem. Phys.
, vol.25
, pp. 69
-
-
Miller, W.H.1
-
31
-
-
23944514543
-
-
10.1063/1.430620
-
E. J. Heller, J. Chem. Phys. 62, 1544 (1975); 10.1063/1.430620
-
(1975)
J. Chem. Phys.
, vol.62
, pp. 1544
-
-
Heller, E.J.1
-
32
-
-
36749113388
-
-
10.1063/1.442382
-
E. J. Heller, J. Chem. Phys. 75, 2923 (1981). 10.1063/1.442382
-
(1981)
J. Chem. Phys.
, vol.75
, pp. 2923
-
-
Heller, E.J.1
-
33
-
-
85034857818
-
-
10.1146/annurev.pc.45.100194.000503
-
M. F. Herman, Annu. Rev. Phys. Chem. 45, 83 (1994). 10.1146/annurev.pc. 45.100194.000503
-
(1994)
Annu. Rev. Phys. Chem.
, vol.45
, pp. 83
-
-
Herman, M.F.1
-
34
-
-
23844479970
-
Semiclassical initial value treatments of atoms and molecules
-
DOI 10.1146/annurev.physchem.56.092503.141257
-
K. G. Kay, Annu. Rev. Phys. Chem. 56, 255 (2005). 10.1146/annurev. physchem.56.092503.141257 (Pubitemid 41156879)
-
(2005)
Annual Review of Physical Chemistry
, vol.56
, pp. 255-280
-
-
Kay, K.G.1
-
36
-
-
3342973888
-
-
10.1146/annurev.physchem.55.091602.094429
-
M. Thoss and H. Wang, Annu. Rev. Phys. Chem. 55, 299 (2004). 10.1146/annurev.physchem.55.091602.094429
-
(2004)
Annu. Rev. Phys. Chem.
, vol.55
, pp. 299
-
-
Thoss, M.1
Wang, H.2
-
38
-
-
33845557068
-
-
10.1021/ar00072a002
-
E. J. Heller, Acc. Chem. Res. 14, 368 (1981). 10.1021/ar00072a002
-
(1981)
Acc. Chem. Res.
, vol.14
, pp. 368
-
-
Heller, E.J.1
-
41
-
-
0035934495
-
Multidimensional quantum propagation with the help of coupled coherent states
-
DOI 10.1063/1.1394939
-
D. V. Shalashilin and M. S. Child, J. Chem. Phys. 115, 5367 (2001). 10.1063/1.1394939 (Pubitemid 32962083)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.12
, pp. 5367-5375
-
-
Shalashilin, D.V.1
Child, M.S.2
-
46
-
-
0035367598
-
Generalized forward-backward initial value representation for the calculation of correlation functions in complex systems
-
DOI 10.1063/1.1359242
-
M. Thoss, H. Wang, and W. H. Miller, J. Chem. Phys. 114, 9220 (2001); 10.1063/1.1359242 (Pubitemid 32535592)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.21
, pp. 9220-9235
-
-
Thoss, M.1
Wang, H.2
Miller, W.H.3
-
47
-
-
0036572651
-
Combining semiclassical time evolution and quantum boltzmann operator to evaluate reactive flux correlation function for thermal rate constants of complex systems
-
DOI 10.1063/1.1464539
-
T. Yamamoto, H. Wang, and W. H. Miller, J. Chem. Phys. 116, 7335 (2002); 10.1063/1.1464539 (Pubitemid 34599049)
-
(2002)
Journal of Chemical Physics
, vol.116
, Issue.17
, pp. 7335-7349
-
-
Yamamoto, T.1
Wang, H.2
Miller, W.H.3
-
51
-
-
0001177401
-
-
10.1146/annurev.physchem.50.1.167
-
N. Makri, Annu. Rev. Phys. Chem. 50, 167 (1999); 10.1146/annurev. physchem.50.1.167
-
(1999)
Annu. Rev. Phys. Chem.
, vol.50
, pp. 167
-
-
Makri, N.1
-
53
-
-
0037041731
-
A study of the semiclassical initial value representation at short times
-
DOI 10.1063/1.1458924
-
J. Ankerhold, M. Saltzer, and E. Pollak, J. Chem. Phys. 116, 5925 (2002); 10.1063/1.1458924 (Pubitemid 34476551)
-
(2002)
Journal of Chemical Physics
, vol.116
, Issue.14
, pp. 5925-5932
-
-
Ankerhold, J.1
Saltzer, M.2
Pollak, E.3
-
54
-
-
0347477217
-
-
10.1103/PhysRevLett.91.190201
-
S. Zhang and E. Pollak, Phys. Rev. Lett. 91, 190201 (2003); 10.1103/PhysRevLett.91.190201
-
(2003)
Phys. Rev. Lett.
, vol.91
, pp. 190201
-
-
Zhang, S.1
Pollak, E.2
-
59
-
-
18744365521
-
Linearized path integral approach for calculating nonadiabatic time correlation functions
-
DOI 10.1073/pnas.0408326102
-
S. Bonella, D. Montemayor, and D. F. Coker, Proc. Natl. Am. Soc. 102, 6715 (2005); 10.1073/pnas.0408326102 (Pubitemid 40675381)
-
(2005)
Proceedings of the National Academy of Sciences of the United States of America
, vol.102
, Issue.19
, pp. 6715-6719
-
-
Bonella, S.1
Montemayor, D.2
Coker, D.F.3
-
61
-
-
18644376214
-
Matching-pursuitsplit-operator Fourier-transform simulations of nonadiabatic quantum dynamics
-
DOI 10.1063/1.1881132, 114114
-
Y. Wu, M. Herman, and V. S. Batista, J. Chem. Phys. 122, 114114 (2005); 10.1063/1.1881132 (Pubitemid 40661750)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.11
, pp. 1-8
-
-
Wu, Y.1
Herman, M.F.2
Batista, V.S.3
-
65
-
-
20544435185
-
Extended quantization condition for constructive and destructive interferences and trajectories dominating molecular vibrational eigenstates
-
DOI 10.1063/1.1924388, 224112
-
H. Ushiyama and K. Takatsuka, J. Chem. Phys. 122, 224122 (2005). 10.1063/1.1924388 (Pubitemid 40844863)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.22
, pp. 1-13
-
-
Ushiyama, H.1
Takatsuka, K.2
-
67
-
-
34547692754
-
Quantum molecular dynamics of hydrogen bonded complexes of rigid molecules using the semiclassical initial value representation in Cartesian coordinates
-
DOI 10.1063/1.2755963
-
B. B. Issack and P. N. Roy, J. Chem. Phys. 127, 054105 (2007). 10.1063/1.2755963 (Pubitemid 47222476)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.5
, pp. 054105
-
-
Issack, B.B.1
Roy, P.-N.2
-
68
-
-
33845520847
-
Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation functions
-
DOI 10.1063/1.2395941
-
J. Liu and W. H. Miller, J. Chem. Phys. 125, 224104 (2006); 10.1063/1.2395941 (Pubitemid 44927405)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.22
, pp. 224104
-
-
Liu, J.1
Miller, W.H.2
-
69
-
-
34648837202
-
Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: Applications to condensed phase systems
-
DOI 10.1063/1.2774990
-
J. Liu and W. H. Miller, J. Chem. Phys. 127, 114506 (2007); 10.1063/1.2774990 (Pubitemid 47462019)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.11
, pp. 114506
-
-
Liu, J.1
Miller, W.H.2
-
70
-
-
42149186293
-
Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen
-
DOI 10.1063/1.2889945
-
J. Liu and W. H. Miller, J. Chem. Phys. 128, 144511 (2008). 10.1063/1.2889945 (Pubitemid 351537181)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.14
, pp. 144511
-
-
Liu, J.1
Miller, W.H.2
-
72
-
-
4243938937
-
-
10.1016/0301-0104(84)80039-7
-
M. F. Herman and E. Kluk, Chem. Phys. 91, 27 (1984); 10.1016/0301- 0104(84)80039-7
-
(1984)
Chem. Phys.
, vol.91
, pp. 27
-
-
Herman, M.F.1
Kluk, E.2
-
73
-
-
36449004965
-
-
10.1063/1.466320
-
K. G. Kay, J. Chem. Phys. 100, 4377 (1994); 10.1063/1.466320
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 4377
-
-
Kay, K.G.1
-
74
-
-
36449009820
-
-
10.1063/1.466273
-
K. G. Kay, J. Chem. Phys. 100, 4432 (1994). 10.1063/1.466273
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 4432
-
-
Kay, K.G.1
-
75
-
-
0035828678
-
Generalized Filinov transformation of the semiclassical initial value representation
-
DOI 10.1063/1.1402992
-
H. Wang, D. E. Manolopoulos, and W. H. Miller, J. Chem. Phys. 115, 6317 (2001). 10.1063/1.1402992 (Pubitemid 33046607)
-
(2001)
Journal of Chemical Physics
, vol.115
, Issue.14
, pp. 6317-6326
-
-
Wang, H.1
Manolopoulos, D.E.2
Miller, W.H.3
-
78
-
-
0000106162
-
-
10.1063/1.456211
-
D. Huber, S. Ling, D. G. Imre, and E. J. Heller, J. Chem. Phys. 90, 7317 (1989); 10.1063/1.456211
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 7317
-
-
Huber, D.1
Ling, S.2
Imre, D.G.3
Heller, E.J.4
-
79
-
-
0037084480
-
Real time path integrals using the Herman-Kluk propagator
-
DOI 10.1063/1.1436306
-
J. C. Burant and V. S. Batista, J. Chem. Phys. 116, 2748 (2002); 10.1063/1.1436306 (Pubitemid 34198129)
-
(2002)
Journal of Chemical Physics
, vol.116
, Issue.7
, pp. 2748-2756
-
-
Burant, J.C.1
Batista, V.S.2
-
82
-
-
79959755911
-
-
10.1063/1.3599469
-
M. Ceotto, S. Valleau, G. F. Tantardini, and A. Aspuru-Guzik, J. Chem Phys. 134, 234103 (2011). 10.1063/1.3599469
-
(2011)
J. Chem Phys.
, vol.134
, pp. 234103
-
-
Ceotto, M.1
Valleau, S.2
Tantardini, G.F.3
Aspuru-Guzik, A.4
-
84
-
-
36749105013
-
-
10.1063/1.435782
-
J. M. Bowman, J. Chem. Phys. 68, 608 (1978). 10.1063/1.435782
-
(1978)
J. Chem. Phys.
, vol.68
, pp. 608
-
-
Bowman, J.M.1
-
89
-
-
0034319333
-
Log-derivative formulation of the prefactor for the semiclassical Herman-Kluk propagator
-
DOI 10.1021/jp0012451
-
R. Gelabert, X. Giménez, M. Thoss, H. Wang, and W. H. Miller, J. Phys. Chem A 104, 10321 (2000). 10.1021/jp0012451 (Pubitemid 32021515)
-
(2000)
Journal of Physical Chemistry A
, vol.104
, Issue.45
, pp. 10321-10327
-
-
Gelabert, R.1
Gimenez, X.2
Thoss, M.3
Wang, H.4
Miller, W.H.5
-
90
-
-
0039752699
-
-
10.1016/0301-0104(73)80013-8
-
B. R. Johnson, Chem. Phys. 2, 381 (1973). 10.1016/0301-0104(73)80013-8
-
(1973)
Chem. Phys.
, vol.2
, pp. 381
-
-
Johnson, B.R.1
-
91
-
-
83455177306
-
-
private communication
-
P.-N. Roy and A. Brown, private communication (2011).
-
(2011)
-
-
Roy, P.-N.1
Brown, A.2
-
93
-
-
26444456146
-
Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: Accurate reduction in zero-point energy
-
DOI 10.1063/1.2004947, 084103
-
B. B. Issack and P.-N. Roy, J. Chem. Phys. 123, 084103 (2005). 10.1063/1.2004947 (Pubitemid 41417641)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.8
, pp. 1-7
-
-
Issack, B.B.1
Roy, P.-N.2
-
94
-
-
35248839642
-
Semiclassical initial value representation treatment of a hydrogen bonded complex of rigid water molecules from a single trajectory in Cartesian coordinates
-
DOI 10.1063/1.2786456
-
B. B. Issack and P.-N. Roy, J. Chem. Phys. 127, 144306 (2007). 10.1063/1.2786456 (Pubitemid 47569007)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.14
, pp. 144306
-
-
Issack, B.B.1
Roy, P.-N.2
-
95
-
-
33846188474
-
Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: Excited states
-
DOI 10.1063/1.2423019
-
B. B. Issack and P.-N. Roy, J. Chem. Phys. 126, 024111 (2007). 10.1063/1.2423019 (Pubitemid 46105655)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.2
, pp. 024111
-
-
Issack, B.B.1
Roy, P.-N.2
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