-
6
-
-
0030218763
-
-
M. E. Tuckerman, P. J. Ungar, T. Vonrosenvinge, and M. L. Klein, J. Phys. Chem. 100, 12878-12887 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 12878-12887
-
-
Tuckerman, M.E.1
Ungar, P.J.2
Vonrosenvinge, T.3
Klein, M.L.4
-
7
-
-
11944256577
-
-
M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
-
(1992)
Rev. Mod. Phys.
, vol.64
, pp. 1045
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
13
-
-
36449004933
-
-
J. Jellinek, V. Bonacic-Koutecky, P. Fantucci, and M. Wiechert, J. Chem. Phys. 101, 10092 (1994).
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 10092
-
-
Jellinek, J.1
Bonacic-Koutecky, V.2
Fantucci, P.3
Wiechert, M.4
-
15
-
-
78751619184
-
-
M. Garavelli, F. Bernardi, M. Olivucci, T. Vreven, S. Klein, P. Celani, and M. A. Robb, Faraday Disc. 110 (1998).
-
(1998)
Faraday Disc.
, vol.110
-
-
Garavelli, M.1
Bernardi, F.2
Olivucci, M.3
Klein T. Vreven4
Klein, S.5
Celani, P.6
Robb, M.A.7
-
17
-
-
0000703066
-
-
J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. 96, 135-149 (1992).
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 135-149
-
-
Foresman, J.B.1
Head-Gordon, M.2
Pople, J.A.3
Frisch, M.J.4
-
18
-
-
0006621384
-
-
K. B.Wiberg, C. M. Hadad, J. B. Foresman, andW. A. Chupka, J. Phys. Chem. 96, 10756 (1992).
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 10756
-
-
Wiberg, K.B.1
Hadad, C.M.2
Foresman, J.B.3
Chupka, W.A.4
-
20
-
-
0000074308
-
-
I. Frank, J. Hutter, D. Marx, and M. Parrinello, J. Chem. Phys. 108, 4060-4069 (1998).
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 4060-4069
-
-
Frank, I.1
Hutter, J.2
Marx, D.3
Parrinello, M.4
-
27
-
-
0000934960
-
-
P. J. Hay, T. H. Dunning, Jr., and W. A. Goddard III, J. Chem. Phys. 62, 3912-3924 (1975).
-
(1975)
J. Chem. Phys.
, vol.62
, pp. 3912-3924
-
-
Hay, P.J.1
Dunning Jr., T.H.2
Goddard III, W.A.3
-
31
-
-
33947085285
-
-
W. A. Goddard III, T. H. Dunning, Jr., W. J. Hunt, and P. J. Hay, Acc. Chem. Res. 6, 368-376 (1973).
-
(1973)
Acc. Chem. Res.
, vol.6
, pp. 368-376
-
-
Goddard III, W.A.1
Dunning Jr., T.H.2
Hunt, W.J.3
Hay, P.J.4
-
45
-
-
36449000765
-
-
G. Ashkenazi, R. Kosloff, S. Ruhman, and H. Tal-Ezer, J. Chem. Phys. 103, 10005 (1995).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 10005
-
-
Ashkenazi, G.1
Kosloff, R.2
Ruhman, S.3
Tal-Ezer, H.4
-
55
-
-
0042776786
-
-
S.-I. Sawada, R. Heather, B. Jackson, and H. Metiu, J. Chem. Phys. 83, 3009 (1985).
-
(1985)
J. Chem. Phys.
, vol.83
, pp. 3009
-
-
Sawada, S.-I.1
Heather, R.2
Jackson, B.3
Metiu, H.4
-
61
-
-
0011588876
-
-
Geometry of the Time- Dependent Variational Principle, Springer, Berlin
-
P. Kramer and M. Saraceno, Lecture Notes in Physics, Vol. 140, Geometry of the Time- Dependent Variational Principle, Springer, Berlin, 1981.
-
(1981)
Lecture Notes in Physics
, vol.140
-
-
Kramer, P.1
Saraceno, M.2
-
62
-
-
12044255167
-
-
E. Deumens, A. Diz, R. Longo, and Y. Ohrn, Rev. Mod. Phys. 66, 917 (1994).
-
(1994)
Rev. Mod. Phys.
, vol.66
, pp. 917
-
-
Deumens, E.1
Diz, A.2
Longo, R.3
Ohrn, Y.4
-
83
-
-
0003431642
-
-
Polymers, and Solids, C. R. A. Catlow, S. C. Parker, and M. P. Allen, eds., Kluwer, Dordrecht
-
M. J. Gillan, in Computer Modelling of Fluids, Polymers, and Solids, C. R. A. Catlow, S. C. Parker, and M. P. Allen, eds., Kluwer, Dordrecht, 1990.
-
(1990)
Computer Modelling of Fluids
-
-
Gillan, M.J.1
-
86
-
-
36448999094
-
-
M. E. Tuckerman, B. J. Berne, G. J. Martyna, and M. L. Klein, J. Chem. Phys. 99, 2796 (1993).
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 2796
-
-
Tuckerman, M.E.1
Berne, B.J.2
Martyna, G.J.3
Klein, M.L.4
-
88
-
-
0000671855
-
-
M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, J. Chem. Phys. 104, 5579 (1996).
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5579
-
-
Tuckerman, M.E.1
Marx, D.2
Klein, M.L.3
Parrinello, M.4
-
90
-
-
0000671855
-
-
M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, J. Chem. Phys. 104, 5579-5588 (1996).
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5579-5588
-
-
Tuckerman, M.E.1
Marx, D.2
Klein, M.L.3
Parrinello, M.4
-
91
-
-
0031034836
-
-
M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, Science 275, 817 (1997).
-
(1997)
Science
, vol.275
, pp. 817
-
-
Tuckerman, M.E.1
Marx, D.2
Klein, M.L.3
Parrinello, M.4
-
99
-
-
0001680760
-
-
T. Vreven, F. Bernardi, M. Garavelli, M. Olivucci, M. A. Robb, and H. B. Schlegel, J. Am. Chem. Soc. 119, 12687-12688 (1997).
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 12687-12688
-
-
Vreven, T.1
Bernardi, F.2
Garavelli, M.3
Olivucci, M.4
Robb, M.A.5
Schlegel, H.B.6
-
105
-
-
0010116618
-
-
F. Arickx, J. Broeckhove, E. Kesteloot, L. Lathouwers, and P. Van Leuven, Chem. Phys. Lett. 128, 310 (1986).
-
(1986)
Chem. Phys. Lett.
, vol.128
, pp. 310
-
-
Arickx, F.1
Broeckhove, J.2
Kesteloot, E.3
Lathouwers, L.4
Van Leuven, P.5
-
124
-
-
0035878990
-
-
M. D. Hack, A. M. Wensmann, D. G. Truhlar, M. Ben-Nun, and T. J. Martínez, J. Chem. Phys. 115, 000 (2001).
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 000
-
-
Hack, M.D.1
Wensmann, A.M.2
Truhlar, D.G.3
Ben-Nun, M.4
Martínez, T.J.5
-
132
-
-
0002194266
-
-
D. Bonchev and D. H. Rouvray, eds., Gordon and Breach, Reading, MA
-
M. A. Collins and K. C. Thompson, in Chemical Group Theory: Techniques and Applications, Vol. 4, D. Bonchev and D. H. Rouvray, eds., Gordon and Breach, Reading, MA, 1995, p. 191.
-
(1995)
Chemical Group Theory: Techniques and Applications
, vol.4
, pp. 191
-
-
Collins, M.A.1
Thompson, K.C.2
-
136
-
-
0003767850
-
-
M. Baer, ed., CRC Press, Boca Raton, FL
-
D. G. Truhlar, A. I. Isaacson, and B. C. Garrett, in Theory of Chemical Reaction Dynamics, Vol. 4, M. Baer, ed., CRC Press, Boca Raton, FL, 1985.
-
(1985)
Theory of Chemical Reaction Dynamics
, vol.4
-
-
Truhlar, D.G.1
Isaacson, A.I.2
Garrett, B.C.3
-
139
-
-
0032228252
-
-
M. Ben-Nun, F. Molnar, H. Lu, J. C. Phillips, T. J. Martínez, and K. Schulten, Faraday Disc. 110, 447 (1998).
-
(1998)
Faraday Disc.
, vol.110
, pp. 447
-
-
Ben-Nun, M.1
Molnar, F.2
Lu, H.3
Phillips, J.C.4
Martínez, T.J.5
Schulten, K.6
-
142
-
-
0003718311
-
-
S. Huzinaga, ed., Elsevier, Amsterdam
-
Gaussian Basis Sets for Molecular Calculations, Vol. 0, S. Huzinaga, ed., Elsevier, Amsterdam, 1984.
-
(1984)
Gaussian Basis Sets for Molecular Calculations
, vol.0
-
-
-
146
-
-
0000042609
-
-
R. Baer, D. Charutz, R. Kosloff, and M. Baer, J. Chem. Phys. 105, 9141 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 9141
-
-
Baer, R.1
Charutz, D.2
Kosloff, R.3
Baer, M.4
-
161
-
-
84982358017
-
-
V. Bonacic-Koutecky, P. Bruckmann, P. Hiberty, J. Koutecky, C. Leforestier, and L. Salem, Angew. Chem. Int. Ed. Engl. 14, 575 (1975).
-
(1975)
Angew. Chem. Int. Ed. Engl.
, vol.14
, pp. 575
-
-
Bonacic-Koutecky, V.1
Bruckmann, P.2
Hiberty, P.3
Koutecky, J.4
Leforestier, C.5
Salem, L.6
-
163
-
-
0017316527
-
-
L. Salem, Science 191, 822-830 (1976).
-
(1976)
Science
, vol.191
, pp. 822-830
-
-
Salem, L.1
-
168
-
-
0032065591
-
-
A. H. H. Chang, A. M. Mebel, X. M. Yang, S. H. Lin, and Y. T. Lee, Chem. Phys. Lett. 287, 301 (1998).
-
(1998)
Chem. Phys. Lett.
, vol.287
, pp. 301
-
-
Chang, A.H.H.1
Mebel, A.M.2
Yang, X.M.3
Lin, S.H.4
Lee, Y.T.5
-
172
-
-
0001436382
-
-
E. F. Cromwell, A. Stolow, M. J. J. Vrakking, and Y. T. Lee, J. Chem. Phys. 97, 4029 (1992).
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 4029
-
-
Cromwell, E.F.1
Stolow, A.2
Vrakking, M.J.J.3
Lee, Y.T.4
-
174
-
-
0000628958
-
-
A. Stolow, B. A. Balko, E. F. Cromwell, J. Zhang, and Y. T. Lee, J. Photochem. Photobiol. 62, 285 (1992).
-
(1992)
J. Photochem. Photobiol.
, vol.62
, pp. 285
-
-
Stolow, A.1
Balko, B.A.2
Cromwell, E.F.3
Zhang, J.4
Lee, Y.T.5
-
175
-
-
0000658120
-
-
S. Satyapal, G. W. Johnston, R. Bersohn, and I. Oref, J. Chem. Phys. 93, 6398 (1990).
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 6398
-
-
Satyapal, S.1
Johnston, G.W.2
Bersohn, R.3
Oref, I.4
-
181
-
-
0000543139
-
-
W. G. Dauben, J. Rabinowitz, N. D. Vietmeyer, and P. H. Wendschuh, J. Am. Chem. Soc. 94, 4285 (1972).
-
(1972)
J. Am. Chem. Soc.
, vol.94
, pp. 4285
-
-
Dauben, W.G.1
Rabinowitz, J.2
Vietmeyer, N.D.3
Wendschuh, P.H.4
-
186
-
-
0343785481
-
-
N. C. Craig, S. S. Borick, T. Tucker, and Y.-Z. Xia, J. Phys. Chem. 95, 3549 (1991).
-
(1991)
J. Phys. Chem.
, vol.95
, pp. 3549
-
-
Craig, N.C.1
Borick, S.S.2
Tucker, T.3
Xia, Y.-Z.4
-
191
-
-
0000509417
-
-
F. Negri, G. Orlandi, F. Zerbetto, and M. Z. Zgierski, J. Chem. Phys. 103, 5911 (1995).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 5911
-
-
Negri, F.1
Orlandi, G.2
Zerbetto, F.3
Zgierski, M.Z.4
-
193
-
-
78751622855
-
-
H.-J.Werner, P. J. Knowles, J. Almlö f, R. D. Amos, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, S. T. Elbert, C. Hampel, R. Lindh, A.W. Lloyd,W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schütz, H. Stoll, and T. Thorsteinsson (1998).
-
(1998)
-
-
Werner, H.-J.1
Knowles, P.J.2
Almlöf, J.3
Amos, R.D.4
Berning, A.5
Cooper, D.L.6
Deegan, M.J.O.7
Dobbyn, A.J.8
Eckert, F.9
Elbert, S.T.10
Hampel, C.11
Lindh, R.12
Lloyd, A.W.13
Meyer, W.14
Nicklass, A.15
Peterson, K.16
Pitzer, R.17
Stone, A.J.18
Taylor, P.R.19
Mura, M.E.20
Pulay, P.21
Schütz, M.22
Stoll, H.23
Thorsteinsson, T.24
more..
-
195
-
-
0242386816
-
-
H. F. Schaefer III, ed., Plenum, New York
-
T. H. Dunning Jr. and P. J. Hay, in Modern Theoretical Chemistry: Methods of Modern Electronic Structure Theory, Vol. 3, H. F. Schaefer III, ed., Plenum, New York, 1977, p. 1.
-
(1977)
Modern Theoretical Chemistry: Methods of Modern Electronic Structure Theory
, vol.3
, pp. 1
-
-
Dunning Jr., T.H.1
Hay, P.J.2
-
196
-
-
4143095330
-
-
R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 6796
-
-
Kendall, R.A.1
Dunning Jr., T.H.2
Harrison, R.J.3
-
202
-
-
0001309352
-
-
A. Raab, G. A. Worth, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 110, 936 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 936
-
-
Raab, A.1
Worth, G.A.2
Meyer, H.-D.3
Cederbaum, L.S.4
-
204
-
-
46149094117
-
-
A. D. Hammerich, U. Manthe, R. Kosloff, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 101, 5623-5646 (1994).
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 5623-5646
-
-
Hammerich, A.D.1
Manthe, U.2
Kosloff, R.3
Meyer, H.-D.4
Cederbaum, L.S.5
-
207
-
-
0033636381
-
-
M. H. Beck, A. Jackle, G. A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000).
-
(2000)
Phys. Rep.
, vol.324
, pp. 1
-
-
Beck, M.H.1
Jackle, A.2
Worth, G.A.3
Meyer, H.-D.4
-
209
-
-
36449003335
-
-
C.Woywod,W. Domcke, A. L. Sobolewski, and H.-J.Werner, J. Chem. Phys. 100, 1400 (1994).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 1400
-
-
Woywod, C.1
Domcke, W.2
Sobolewski, A.L.3
Werner, H.-J.4
-
210
-
-
78751612227
-
-
2nd edition M. Ben-Nun and T. J. Martínez (work in progress
-
G. A. Worth, M. H. Beck, A. Jackle, and H.-D. Meyer, 2nd edition, University of Heidelberg, Heidelberg, 2000.
-
(2000)
University of Heidelberg, Heidelberg
, vol.211
-
-
Worth, G.A.1
Beck, M.H.2
Jackle, A.3
Meyer, H.-D.4
|