-
2
-
-
0034376017
-
-
Lipkowitz, K.B. and Boyd, D.B., Eds., Wiley-VCH, New York
-
Robb, M.A., Garavelli, M., Olivucci, M., and Bernardi, F., in Reviews in Computational Chemistry, Vol. 15. Lipkowitz, K.B. and Boyd, D.B., Eds., Wiley-VCH, New York, 2000, pp. 87-212;
-
(2000)
Reviews in Computational Chemistry
, vol.15
, pp. 87-212
-
-
Robb, M.A.1
Garavelli, M.2
Olivucci, M.3
Bernardi, F.4
-
3
-
-
0030352943
-
-
Bernardi, F., Olivucci, M., and Robb, M.A., Chem. Soc. Rev. 25, 321-328, 1996.
-
(1996)
Chem. Soc. Rev
, vol.25
, pp. 321-328
-
-
Bernardi, F.1
Olivucci, M.2
Robb, M.A.3
-
4
-
-
0000541370
-
-
For a much more extensive discussion, see Schmidt, M.W. and Gordon, M.S., Annu. Rev. Phys. Chem., 49, 233-266, 1998;
-
(1998)
Annu. Rev. Phys. Chem
, vol.49
, pp. 233-266
-
-
Schmidt, M.W.1
Gordon, M.S.2
-
7
-
-
85122775021
-
-
Nobel Lecture, December 12, 1966, Chemistry 1963-1970, World Scientific, Singapore
-
Mulliken, R.S., Nobel Lecture, December 12, 1966: Spectroscopy, molecular orbitals, and chemical bonding, in Nobel Lectures, Chemistry 1963-1970, World Scientific, Singapore, 1999.
-
(1999)
Spectroscopy, molecular orbitals, and chemical bonding, in Nobel Lectures
-
-
Mulliken, R.S.1
-
8
-
-
3042967284
-
-
Ashfold, M. N. R., Dixon, R. N., Kono, M., Mordaunt, D. H., and Reed, C. L., Philos. Trans. R. Soc. Lond. A, 355, 1659-1676, 1997
-
(1997)
Philos. Trans. R. Soc. Lond. A
, vol.355
, pp. 1659-1676
-
-
Ashfold, M.N.R.1
Dixon, R.N.2
Kono, M.3
Mordaunt, D.H.4
Reed, C.L.5
-
9
-
-
0032046964
-
-
Langford, S. R., Orr-Ewing, A. J., Morgan, R. A., Western, C. M., Ashfold, M. N. R., Rijkenberg, A., Scheper, C. R., Buma, W. J., and de Lange, C. A., J. Chem. Phys., 108, 6667-6680, 1998.
-
(1998)
J. Chem. Phys
, vol.108
, pp. 6667-6680
-
-
Langford, S.R.1
Orr-Ewing, A.J.2
Morgan, R.A.3
Western, C.M.4
Ashfold, M.N.R.5
Rijkenberg, A.6
Scheper, C.R.7
Buma, W.J.8
de Lange, C.A.9
-
10
-
-
85122775667
-
-
Hamilton, T. P. and Pulay, P., J. Chem. Phys., 90, 4926, 1988.
-
(1988)
J. Chem. Phys
, vol.90
, pp. 4926
-
-
Hamilton, T.P.1
Pulay, P.2
-
11
-
-
0011562697
-
-
Diffenderfer, R.N. and Yarkony, D.R., J. Phys. Chem., 86, 5098-5105, 1982
-
(1982)
J. Phys. Chem
, vol.86
, pp. 5098-5105
-
-
Diffenderfer, R.N.1
Yarkony, D.R.2
-
12
-
-
36849099559
-
-
Docken, K. and Hinze, J., J. Chem. Phys., 47, 4928, 1972
-
(1972)
J. Chem. Phys
, vol.47
, pp. 4928
-
-
Docken, K.1
Hinze, J.2
-
13
-
-
0037780883
-
-
Werner, H.J. and Knowles, P.J., J. Chem. Phys., 82, 5053-5063, 1985.
-
(1985)
J. Chem. Phys
, vol.82
, pp. 5053-5063
-
-
Werner, H.J.1
Knowles, P.J.2
-
14
-
-
0033449808
-
-
Bally, T. and Borden, W.T., Rev. Comput. Chem., 13, 1-97, 1998.
-
(1998)
Rev. Comput. Chem
, vol.13
, pp. 1-97
-
-
Bally, T.1
Borden, W.T.2
-
15
-
-
0011564270
-
-
Davidson, E.R., and Borden, W.T., J. Phys. Chem., 87, 4783-4790, 1983
-
(1983)
J. Phys. Chem
, vol.87
, pp. 4783-4790
-
-
Davidson, E.R.1
Borden, W.T.2
-
16
-
-
0001257408
-
-
and references cited therein
-
Ayala, P.Y., and Schlegel, H.B., J. Chem. Phys., 108, 7560-7567, 1983 and references cited therein.
-
(1983)
J. Chem. Phys
, vol.108
, pp. 7560-7567
-
-
Ayala, P.Y.1
Schlegel, H.B.2
-
17
-
-
0035977642
-
-
Blancafort, L., Jolibois, F., Olivucci, M., and Robb, M.A., J. Am. Chem. Soc., 123, 722-732, 2001.
-
(2001)
J. Am. Chem. Soc
, vol.123
, pp. 722-732
-
-
Blancafort, L.1
Jolibois, F.2
Olivucci, M.3
Robb, M.A.4
-
18
-
-
0141959178
-
-
Blancafort, L., Celani, P., Bearpark, M.J., and Robb, M.A., Theor. Chem. Acc, 110, 92-99, 2003.
-
(2003)
Theor. Chem. Acc
, vol.110
, pp. 92-99
-
-
Blancafort, L.1
Celani, P.2
Bearpark, M.J.3
Robb, M.A.4
-
19
-
-
2442700390
-
-
Boggio-Pasqua, M., Bearpark, M.J., Klene, M., and Robb, M.A., J. Chem. Phys., 120, 7849-7860, 2004.
-
(2004)
J. Chem. Phys
, vol.120
, pp. 7849-7860
-
-
Boggio-Pasqua, M.1
Bearpark, M.J.2
Klene, M.3
Robb, M.A.4
-
21
-
-
49149090180
-
-
Roos, B.O., Andersson, K., Fuelscher, M.P., Malmqvist, P.-Å., Serrano-Andrés, L., Pierloot, K., and Merchán, M., Adv. Chem. Phys., 93, 219-331, 1996.
-
(1996)
Adv. Chem. Phys
, vol.93
, pp. 219-331
-
-
Roos, B.O.1
Andersson, K.2
Fuelscher, M.P.3
Malmqvist, P.-Å.4
Serrano-Andrés, L.5
Pierloot, K.6
Merchán, M.7
-
22
-
-
0000165323
-
-
Bauschlicher, C.W., Langhoff, S.R., and Taylor, P.R., Adv. Chem. Phys., 77, 103, 1990.
-
(1990)
Adv. Chem. Phys
, vol.77
, pp. 103
-
-
Bauschlicher, C.W.1
Langhoff, S.R.2
Taylor, P.R.3
-
23
-
-
0003356466
-
-
Casida, M.E., Casida, K.C., and Salahub, D.R., Int. J. Quant Chem., 70, 933-941, 1998
-
(1998)
Int. J. Quant Chem
, vol.70
, pp. 933-941
-
-
Casida, M.E.1
Casida, K.C.2
Salahub, D.R.3
-
24
-
-
0037159393
-
-
Furche, F. and Ahlrichs, R., J. Chem. Phys., 117, 7433-7447, 2002
-
(2002)
J. Chem. Phys
, vol.117
, pp. 7433-7447
-
-
Furche, F.1
Ahlrichs, R.2
-
25
-
-
0034658516
-
-
Tozer, D.J. and Handy, N.C., Phys. Chem. Chem. Phys., 2, 2117-2121, 2000.
-
(2000)
Phys. Chem. Chem. Phys
, vol.2
, pp. 2117-2121
-
-
Tozer, D.J.1
Handy, N.C.2
-
26
-
-
0003879317
-
-
VCH, New York
-
See for example Klessinger, M. and Michl, J., Excited States and Photochemistry of Organic Molecules, VCH, New York, 1995, p. 253.
-
(1995)
Excited States and Photochemistry of Organic Molecules
, pp. 253
-
-
Klessinger, M.1
Michl, J.2
-
27
-
-
0035837997
-
-
Garavelli, M., Page, C.S., Celani, P., Olivucci, M., Schmid, W.E., Trushin, S.A., and Fuss, W., J. Phys. Chem. A, 105, 4458-4469, 2001.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 4458-4469
-
-
Garavelli, M.1
Page, C.S.2
Celani, P.3
Olivucci, M.4
Schmid, W.E.5
Trushin, S.A.6
Fuss, W.7
-
28
-
-
0037012399
-
-
Mann, D.J. and Hase, W.L., J. Am. Chem. Soc., 124, 3208-3209, 2002
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 3208-3209
-
-
Mann, D.J.1
Hase, W.L.2
-
29
-
-
0037167016
-
-
Nummela, J.A. and Carpenter, B.K., J. Am. Chem. Soc., 124, 8512-8513, 2002
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 8512-8513
-
-
Nummela, J.A.1
Carpenter, B.K.2
-
34
-
-
0001394231
-
-
Hrovat, D.A., Fang, S., Borden, W.T., and Carpenter, B.K., J. Am. Chem. Soc., 119, 5253-5254, 1997.
-
(1997)
J. Am. Chem. Soc
, vol.119
, pp. 5253-5254
-
-
Hrovat, D.A.1
Fang, S.2
Borden, W.T.3
Carpenter, B.K.4
-
35
-
-
0037134912
-
-
Ismail, N., Blancafort, L., Olivucci, M., Kohler, B., and Robb, M.A., J. Am. Chem. Soc., 124, 6818-6819, 2002.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 6818-6819
-
-
Ismail, N.1
Blancafort, L.2
Olivucci, M.3
Kohler, B.4
Robb, M.A.5
-
36
-
-
2342474255
-
-
Atchity, G.J., Xantheas, S.S., and Ruedenberg, K., J. Chem. Phys., 95, 1862-1876, 1991.
-
(1991)
J. Chem. Phys
, vol.95
, pp. 1862-1876
-
-
Atchity, G.J.1
Xantheas, S.S.2
Ruedenberg, K.3
-
37
-
-
0035915109
-
-
Sinicropi, A., Pogni, R., Basosi, R., Robb, M.A., Gramlich, G., Nau, W.M., and Olivucci, M., Angew. Chem. Int. Ed., 40, 4185-4189, 2001.
-
(2001)
Angew. Chem. Int. Ed
, vol.40
, pp. 4185-4189
-
-
Sinicropi, A.1
Pogni, R.2
Basosi, R.3
Robb, M.A.4
Gramlich, G.5
Nau, W.M.6
Olivucci, M.7
-
38
-
-
0003879317
-
-
VCH, New York
-
Klessinger, M. and Michl, J., Excited States and Photochemistry of Organic Molecules, VCH, New York, 1995, pp. 183-184;
-
(1995)
Excited States and Photochemistry of Organic Molecules
, pp. 183-184
-
-
Klessinger, M.1
Michl, J.2
-
40
-
-
0035960808
-
-
Garavelli, M., Bernardi, F., Olivucci, M., Bearpark, M.J., Klein, S., and Robb, M.A., J. Phys. Chem. A, 105, 11496-11504, 2001.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 11496-11504
-
-
Garavelli, M.1
Bernardi, F.2
Olivucci, M.3
Bearpark, M.J.4
Klein, S.5
Robb, M.A.6
-
41
-
-
0001127962
-
-
Barckholtz, T.A. and Miller, T.A., Int. Rev. Phys. Chem., 17, 435-524, 1998.
-
(1998)
Int. Rev. Phys. Chem
, vol.17
, pp. 435-524
-
-
Barckholtz, T.A.1
Miller, T.A.2
-
42
-
-
0001980554
-
-
Köppel, H., Domcke, W., and Cederbaum, L.S., Adv. Chem. Phys., 57, 59-246, 1984.
-
(1984)
Adv. Chem. Phys
, vol.57
, pp. 59-246
-
-
Köppel, H.1
Domcke, W.2
Cederbaum, L.S.3
-
44
-
-
0242582067
-
-
Frey, R.F. and Davidson, E.R., Adv. Molec. Electr. Struct. Theor., 1, 213-262, 1990;
-
(1990)
Adv. Molec. Electr. Struct. Theor
, vol.1
, pp. 213-262
-
-
Frey, R.F.1
Davidson, E.R.2
-
46
-
-
0001454844
-
-
Kuppermann, A., and Wu, Y.S.M., Chem. Phys. Lett., 205, 577-586, 1993;
-
(1993)
Chem. Phys. Lett
, vol.205
, pp. 577-586
-
-
Kuppermann, A.1
Wu, Y.S.M.2
-
47
-
-
0033559369
-
-
Wu, Y.S.M., Kuppermann, A., and Anderson, J.B., Phys. Chem. Chem. Phys., 1, 929-937, 1999;
-
(1999)
Phys. Chem. Chem. Phys
, vol.1
, pp. 929-937
-
-
Wu, Y.S.M.1
Kuppermann, A.2
Anderson, J.B.3
-
49
-
-
0037024196
-
-
Blancafort, L., González, D., Olivucci, M., and Robb, M.A., J. Am. Chem. Soc., 124, 6398-6406, 2002.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 6398-6406
-
-
Blancafort, L.1
González, D.2
Olivucci, M.3
Robb, M.A.4
-
51
-
-
0037007794
-
-
Jolibois, F., Bearpark, M.J., and Robb, M.A., J. Phys. Chem. A, 106, 4358-4367, 2002.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 4358-4367
-
-
Jolibois, F.1
Bearpark, M.J.2
Robb, M.A.3
-
52
-
-
84981911761
-
-
Salem, L. and Rowland, C., Angew. Chem. Int. Ed., 11, 92, 1972;
-
(1972)
Angew. Chem. Int. Ed
, vol.11
, pp. 92
-
-
Salem, L.1
Rowland, C.2
-
54
-
-
0032537953
-
-
Sastry, G.N., Bally, T., Hrouda, V., and Cársky, P. J. Am. Chem. Soc., 120, 9323-9334, 1998.
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 9323-9334
-
-
Sastry, G.N.1
Bally, T.2
Hrouda, V.3
Cársky, P.4
-
55
-
-
0033579185
-
-
Blancafort, L., Adam, W., González, D., Olivucci, M., Vreven, T., and Robb, M.A., J. Am. Chem. Soc. 121, 10583-10590, 1999.
-
(1999)
J. Am. Chem. Soc
, vol.121
, pp. 10583-10590
-
-
Blancafort, L.1
Adam, W.2
González, D.3
Olivucci, M.4
Vreven, T.5
Robb, M.A.6
-
56
-
-
0034625917
-
-
Fernández, E., Blancafort, L., Olivucci, M., and Robb, M.A., J. Am. Chem. Soc., 122, 7528-7533, 2000.
-
(2000)
J. Am. Chem. Soc
, vol.122
, pp. 7528-7533
-
-
Fernández, E.1
Blancafort, L.2
Olivucci, M.3
Robb, M.A.4
-
60
-
-
43949151212
-
-
Bearpark, M.J., Robb, M.A., and Schlegel, H.B., Chem. Phys. Lett., 223, 269-274, 1994.
-
(1994)
Chem. Phys. Lett
, vol.223
, pp. 269-274
-
-
Bearpark, M.J.1
Robb, M.A.2
Schlegel, H.B.3
-
61
-
-
0025362038
-
-
Bernardi, F., De, S., Olivucci, M., and Robb, M.A., J. Am. Chem. Soc., 112, 1737-1744, 1990.
-
(1990)
J. Am. Chem. Soc
, vol.112
, pp. 1737-1744
-
-
Bernardi, F.1
De, S.2
Olivucci, M.3
Robb, M.A.4
-
62
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Zakrzewski, V.G., Montgomery, J.A., Jr., Stratmann, R.E., Burant, J.C., Dapprich, S., Millam, J.M., Daniels, A.D., Kudin, K.N., Strain, M.C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G.A., Ayala, P.Y., Cui, Q., Morokuma, K., Salvador, P., Dannenberg, J.J., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Baboul, A.G., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanay-akkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Andres, J.L., Gonzalez, C., Head-Gordon, M., Replogle, E.S., and Pople, J.A., Gaussian 98 (Revision A.1x), Gaussian, Inc., Pittsburgh, PA, 2001.
-
(2001)
Gaussian 98 (Revision A.1x)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery, J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Salvador, P.30
Dannenberg, J.J.31
Malick, D.K.32
Rabuck, A.D.33
Raghavachari, K.34
Foresman, J.B.35
Cioslowski, J.36
Ortiz, J.V.37
Baboul, A.G.38
Stefanov, B.B.39
Liu, G.40
Liashenko, A.41
Piskorz, P.42
Komaromi, I.43
Gomperts, R.44
Martin, R.L.45
Fox, D.J.46
Keith, T.47
Al-Laham, M.A.48
Peng, C.Y.49
Nanay-akkara, A.50
Challacombe, M.51
Gill, P.M.W.52
Johnson, B.53
Chen, W.54
Wong, M.W.55
Andres, J.L.56
Gonzalez, C.57
Head-Gordon, M.58
Replogle, E.S.59
Pople, J.A.60
more..
-
63
-
-
0001410274
-
-
Gerhartz, W., Poshusta, R.D., and Michl, J., J. Am. Chem. Soc., 98, 6427-6443, 1976;
-
(1976)
J. Am. Chem. Soc
, vol.98
, pp. 6427-6443
-
-
Gerhartz, W.1
Poshusta, R.D.2
Michl, J.3
-
64
-
-
33646961862
-
-
Gerhartz, W., Poshusta, R.D., and Michl, J., J. Am. Chem. Soc., 99, 4263-4271, 1977.
-
(1977)
J. Am. Chem. Soc
, vol.99
, pp. 4263-4271
-
-
Gerhartz, W.1
Poshusta, R.D.2
Michl, J.3
-
65
-
-
0031054071
-
-
Bearpark, M.J., Deumal, M., Robb, M.A., Vreven, T., Yamamoto, N., Olivucci, M., and Bernardi, F., J. Am. Chem. Soc., 119, 709, 1997.
-
(1997)
J. Am. Chem. Soc
, vol.119
, pp. 709
-
-
Bearpark, M.J.1
Deumal, M.2
Robb, M.A.3
Vreven, T.4
Yamamoto, N.5
Olivucci, M.6
Bernardi, F.7
-
66
-
-
2742614968
-
-
Garavelli, M., Bernardi, F., Olivucci, M., Vreven, T., Klein, S., Celani, P., and Robb, M.A., Faraday Discuss., 110, 51-70, 1998.
-
(1998)
Faraday Discuss
, vol.110
, pp. 51-70
-
-
Garavelli, M.1
Bernardi, F.2
Olivucci, M.3
Vreven, T.4
Klein, S.5
Celani, P.6
Robb, M.A.7
-
67
-
-
26144444377
-
-
Celani, P., Robb, M.A., Garavelli, M., Bernardi, F., and Olivucci, M., Chem. Phys. Lett., 243, 1, 1995.
-
(1995)
Chem. Phys. Lett
, vol.243
, pp. 1
-
-
Celani, P.1
Robb, M.A.2
Garavelli, M.3
Bernardi, F.4
Olivucci, M.5
-
68
-
-
0030794947
-
-
Garavelli, M., Celani, P., Bernardi, F., Robb, M.A., and Olivucci, M., J. Am. Chem. Soc., 119, 6891, 1997.
-
(1997)
J. Am. Chem. Soc
, vol.119
, pp. 6891
-
-
Garavelli, M.1
Celani, P.2
Bernardi, F.3
Robb, M.A.4
Olivucci, M.5
-
69
-
-
0000757231
-
-
Celani, P., Ottani, S., Olivucci, M., Bernardi, F., and Robb, M.A., J. Am. Chem. Soc., 116, 10141, 1994.
-
(1994)
J. Am. Chem. Soc
, vol.116
, pp. 10141
-
-
Celani, P.1
Ottani, S.2
Olivucci, M.3
Bernardi, F.4
Robb, M.A.5
-
70
-
-
3943049753
-
-
Kelly, J.M., Ardle, C.B.M., and de F. Maunder, M.J., Eds., Royal Society of Chemistry, London
-
Heller, H.G., Elliot, C.C., Koh, K., Al-Shihry, S., and Whittall, J., in Photochemistry and Polymeric Systems, Kelly, J.M., Ardle, C.B.M., and de F. Maunder, M.J., Eds., Royal Society of Chemistry, London, 1993, p. 156.
-
(1993)
Photochemistry and Polymeric Systems
, pp. 156
-
-
Heller, H.G.1
Elliot, C.C.2
Koh, K.3
Al-Shihry, S.4
Whittall, J.5
-
71
-
-
0001177496
-
-
Pitts, J.N. Jr., Hammond, G.S., and Gollnick, K., Eds., John Wiley & Sons, New York
-
Jacobs, H.J.C. and Havinga, E., in Advances in Photochemistry, Vol. 11, Pitts, J.N. Jr., Hammond, G.S., and Gollnick, K., Eds., John Wiley & Sons, New York, 1979, p. 305.
-
(1979)
Advances in Photochemistry
, vol.11
, pp. 305
-
-
Jacobs, H.J.C.1
Havinga, E.2
-
72
-
-
0002442674
-
-
Photochemical Rearrangements in Trienes. de Mayo, P., Academic Press: New York
-
Photochemical Rearrangements in Trienes. Dauben, W.G., McInnis, E.L., and Michno, D.M., In Rearrangements in Ground and Excited States; de Mayo, P., Academic Press: New York, 1980; Vol III, p91.
-
(1980)
In Rearrangements in Ground and Excited States
, vol.3
, pp. 91
-
-
Dauben, W.G.1
McInnis, E.L.2
Michno, D.M.3
-
73
-
-
0031099001
-
-
Garavelli, M., Celani, P., Fato, M., Bearpark, M.J., Smith, B.R., Olivucci, M., and Robb, M.A., J. Phys. Chem. A, 101, 2023, 1997.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 2023
-
-
Garavelli, M.1
Celani, P.2
Fato, M.3
Bearpark, M.J.4
Smith, B.R.5
Olivucci, M.6
Robb, M.A.7
-
74
-
-
0034666425
-
-
Zilberg, S. and Haas, Y., Chem. Phys., 259, 249-261, 2000.
-
(2000)
Chem. Phys
, vol.259
, pp. 249-261
-
-
Zilberg, S.1
Haas, Y.2
-
75
-
-
0037267758
-
-
Applegate, B.E., Barckholtz, T.A. and Miller, T.A., Chem. Soc. Rev., 32, 38-49, 2003.
-
(2003)
Chem. Soc. Rev
, vol.32
, pp. 38-49
-
-
Applegate, B.E.1
Barckholtz, T.A.2
Miller, T.A.3
-
76
-
-
0040145763
-
-
For a more detailed discussion, see Malrieu, J.P., Theoret. Chim. Acta, 59, 251-279, 1981.
-
(1981)
Theoret. Chim. Acta
, vol.59
, pp. 251-279
-
-
Malrieu, J.P.1
-
77
-
-
85122774175
-
-
Be careful not to confuse CI = configuration interaction in this section with CI = conical intersection occasionally in the rest of this chapter (for example Figure 2.10), and elsewhere in the literature. The coincidence is unfortunate
-
Be careful not to confuse CI = configuration interaction in this section with CI = conical intersection occasionally in the rest of this chapter (for example Figure 2.10), and elsewhere in the literature. The coincidence is unfortunate.
-
-
-
-
78
-
-
0012965773
-
-
Cooper, D.L., Ponec, R., Thorsteinsson, T., and Rao, G., Int. J. Quant. Chem., 57, 501-518, 1996;
-
(1996)
Int. J. Quant. Chem
, vol.57
, pp. 501-518
-
-
Cooper, D.L.1
Ponec, R.2
Thorsteinsson, T.3
Rao, G.4
-
79
-
-
0032577023
-
-
Karadakov, P.B., Cooper, D.L., and Gerratt, J., J. Am. Chem. Soc., 120, 3975-3981, 1998;
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 3975-3981
-
-
Karadakov, P.B.1
Cooper, D.L.2
Gerratt, J.3
-
80
-
-
0033104833
-
-
Shaik, S. and Shurki, A., Angew. Chem. Int. Ed., 38, 586-625, 1999.
-
(1999)
Angew. Chem. Int. Ed
, vol.38
, pp. 586-625
-
-
Shaik, S.1
Shurki, A.2
-
81
-
-
0037325857
-
-
Page, C.S. and Olivucci, M., J. Comput. Chem., 24, 298-309, 2003.
-
(2003)
J. Comput. Chem
, vol.24
, pp. 298-309
-
-
Page, C.S.1
Olivucci, M.2
-
82
-
-
0005162835
-
-
Trushin, S.A., Fuß, W., Schmid, W.E., and Kompa, K.L., J. Phys. Chem., 102, 4129-4137, 1998;
-
(1998)
J. Phys. Chem
, vol.102
, pp. 4129-4137
-
-
Trushin, S.A.1
Fuß, W.2
Schmid, W.E.3
Kompa, K.L.4
-
83
-
-
0034666084
-
-
Trushin, S.A., Fuß, W., and Schmid, W.E., Chem. Phys., 259, 313-330, 2000;
-
(2000)
Chem. Phys
, vol.259
, pp. 313-330
-
-
Trushin, S.A.1
Fuß, W.2
Schmid, W.E.3
-
84
-
-
0242392775
-
-
Fuß, W., Trushin, S.A., and Schmid, W.E., Res. Chem. Intermed., 27, 447-457, 2001.
-
(2001)
Res. Chem. Intermed
, vol.27
, pp. 447-457
-
-
Fuß, W.1
Trushin, S.A.2
Schmid, W.E.3
-
85
-
-
0037038510
-
-
Paterson, M.J., Hunt, P.A., and Robb, M.A., J. Phys. Chem. A, 106, 10494-10504, 2002.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 10494-10504
-
-
Paterson, M.J.1
Hunt, P.A.2
Robb, M.A.3
-
87
-
-
33846677029
-
-
1 state of azulene is nonfluorescent and suggest that this was due to a nonradiative decay at a real crossing
-
1 state of azulene is nonfluorescent and suggest that this was due to a nonradiative decay at a real crossing.
-
(1955)
J. Chem. Phys
, vol.23
, pp. 1390-1391
-
-
-
88
-
-
21844496634
-
-
For femtosecond laser experiment see, for instance
-
For femtosecond laser experiment see, for instance, Tittelbach-Helmrich, D. and Steer, R.P., Chem. Phys., 197, 99-106, 1995;
-
(1995)
Chem. Phys
, vol.197
, pp. 99-106
-
-
Tittelbach-Helmrich, D.1
Steer, R.P.2
-
89
-
-
0000413741
-
-
Schwarzer, D., Troe, J., and Schroeder, J., Ber Bunsen-Ges. Phys. 95, 933-934, 1991
-
(1991)
Ber Bunsen-Ges. Phys
, vol.95
, pp. 933-934
-
-
Schwarzer, D.1
Troe, J.2
Schroeder, J.3
-
90
-
-
0000732938
-
-
Diau, E.W.G., De Feyter, S., and Zewail, A.H., J. Chem. Phys., 110, 9785-9788, 1999.
-
(1999)
J. Chem. Phys
, vol.110
, pp. 9785-9788
-
-
Diau, E.W.G.1
de Feyter, S.2
Zewail, A.H.3
-
91
-
-
85122773797
-
-
PhD dissertation, Universitat München, München
-
Wurzer, A.J., PhD dissertation, Universitat München, München, 1997.
-
(1997)
-
-
Wurzer, A.J.1
-
92
-
-
85122773190
-
-
Wilhem, T., Wurzer, A.J., Piel, J., and Riedle, E., personal communication, 1998.
-
(1998)
Personal communication
-
-
Wilhem, T.1
Wurzer, A.J.2
Piel, J.3
Riedle, E.4
-
93
-
-
0001234390
-
-
Bearpark, M.J., Bernardi, F., Clifford, S., Olivucci, M., Robb, M.A., Smith, B.R., and Vreven, T., J. Am. Chem. Soc., 118, 169-175, 1996.
-
(1996)
J. Am. Chem. Soc
, vol.118
, pp. 169-175
-
-
Bearpark, M.J.1
Bernardi, F.2
Clifford, S.3
Olivucci, M.4
Robb, M.A.5
Smith, B.R.6
Vreven, T.7
-
94
-
-
0000708809
-
-
Klein, S., Bearpark, M.J., Smith, B.R., Robb, M.A., Olivucci, M., and Bernardi, F., Chem. Phys. Lett., 292, 259-266, 1998.
-
(1998)
Chem. Phys. Lett
, vol.292
, pp. 259-266
-
-
Klein, S.1
Bearpark, M.J.2
Smith, B.R.3
Robb, M.A.4
Olivucci, M.5
Bernardi, F.6
-
95
-
-
2342519779
-
-
Worth, G.A. and Robb, M.A., Adv. Chem. Phys., 124, 355-341, 2002;
-
(2002)
Adv. Chem. Phys
, vol.124
, pp. 355-341
-
-
Worth, G.A.1
Robb, M.A.2
-
96
-
-
0000323669
-
-
Proceedings, second Edition, J. Grotendorst (Ed.), John Von Neumann Institute for Computing, Jülich, NIC Series
-
Marx, D. and Hutter, J., Modern Methods and Algorithms of Quantum Chemistry, Proceedings, second Edition, J. Grotendorst (Ed.), John Von Neumann Institute for Computing, Jülich, NIC Series, Vol. 3, pp.329-477, 2000.
-
(2000)
Modern Methods and Algorithms of Quantum Chemistry
, vol.3
, pp. 329-477
-
-
Marx, D.1
Hutter, J.2
-
97
-
-
0037421822
-
-
For an example of full-quantum dynamics in subspace see Worth, G.A., Hunt, P., and Robb, MA., J. Phys. Chem., 107, 621-631,.
-
J. Phys. Chem
, vol.107
, pp. 621-631
-
-
Worth, G.A.1
Hunt, P.2
Robb, M.A.3
-
98
-
-
0003525155
-
-
John Wiley and Sons, New York
-
Brooks, C.L. III, Karplus, M., and Pettitt, B.M., Proteins: A Theoretical Perspective of Dynamics, Structure, and Thermodynamics, John Wiley and Sons, New York, 1988.
-
(1988)
Proteins: A Theoretical Perspective of Dynamics, Structure, and Thermodynamics
-
-
Brooks, C.L.1
Karplus, M.2
Pettitt, B.M.3
-
99
-
-
0000641859
-
-
Houk, K.N., Tucker, J.A., and Dorigo, A.E., Acc. Chem. Res., 23, 107, 1990.
-
(1990)
Acc. Chem. Res
, vol.23
, pp. 107
-
-
Houk, K.N.1
Tucker, J.A.2
Dorigo, A.E.3
-
101
-
-
0000884580
-
-
Millam, J.M., Bakken, V., Chen, W., Hase, W.L., and Schlegel, H.B., J. Chem. Phys., 111, 3800-3805, 1999.
-
(1999)
J. Chem. Phys
, vol.111
, pp. 3800-3805
-
-
Millam, J.M.1
Bakken, V.2
Chen, W.3
Hase, W.L.4
Schlegel, H.B.5
-
102
-
-
18744373081
-
-
and the series of references to articles by the same authors therein
-
Schlegel, H.B., Iyengar, S.S., Li, X., Millam, J.M., Voth, G.A., Scuseria, G.E., and Frisch, M.J., J. Chem. Phys., 117, 8694-8704, 2002 and the series of references to articles by the same authors therein.
-
(2002)
J. Chem. Phys
, vol.117
, pp. 8694-8704
-
-
Schlegel, H.B.1
Iyengar, S.S.2
Li, X.3
Millam, J.M.4
Voth, G.A.5
Scuseria, G.E.6
Frisch, M.J.7
-
103
-
-
0034516024
-
-
For an example of application see Li, X., Millam, J.M., and Schlegel, H.B., J. Chem. Phys., 113, 10062-10067, 2002.
-
(2002)
J. Chem. Phys
, vol.113
, pp. 10062-10067
-
-
Li, X.1
Millam, J.M.2
Schlegel, H.B.3
-
104
-
-
44949290378
-
-
Helgaker, T., Uggerud, E., and Jensen, H.J.A., Chem. Phys. Lett., 173, 145-150, 1990.
-
(1990)
Chem. Phys. Lett
, vol.173
, pp. 145-150
-
-
Helgaker, T.1
Uggerud, E.2
Jensen, H.J.A.3
-
106
-
-
0034247973
-
-
Hack, M.D. and Truhlar, D.G., J. Phys. Chem. A, 104, 7917-7926, 2000.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 7917-7926
-
-
Hack, M.D.1
Truhlar, D.G.2
-
107
-
-
2242440384
-
-
Tully, J.C. and Preston, R.K., J. Chem. Phys., 55, 562-572, 1971.
-
(1971)
J. Chem. Phys
, vol.55
, pp. 562-572
-
-
Tully, J.C.1
Preston, R.K.2
-
109
-
-
33748878838
-
-
See for instance Kochendoerfer, G.G. and Mathies, R.A., J. Phys. Chem., 100, 14526-14532, 1996;
-
(1996)
J. Phys. Chem
, vol.100
, pp. 14526-14532
-
-
Kochendoerfer, G.G.1
Mathies, R.A.2
-
110
-
-
0029864611
-
-
Kandori, H., Sasabe, H., Nakanishi, K., Yoshizawa, T., Mizukami, T., and Schichida, U., J. Am. Chem. Soc., 118, 1002-1005, 1996;
-
(1996)
J. Am. Chem. Soc
, vol.118
, pp. 1002-1005
-
-
Kandori, H.1
Sasabe, H.2
Nakanishi, K.3
Yoshizawa, T.4
Mizukami, T.5
Schichida, U.6
-
111
-
-
0028519152
-
-
Wang, Q., Schoenlein, R.W., Peteanu, L.A., Mathies, R.A., and Shank, C.V., Science, 266, 422-424, 1994.
-
(1994)
Science
, vol.266
, pp. 422-424
-
-
Wang, Q.1
Schoenlein, R.W.2
Peteanu, L.A.3
Mathies, R.A.4
Shank, C.V.5
-
113
-
-
0035840983
-
-
Yoshizawa, K., Kamachi, T., and Shiota, Y., J. Am. Chem. Soc., 123, 9806-9816, 2001.
-
(2001)
J. Am. Chem. Soc
, vol.123
, pp. 9806-9816
-
-
Yoshizawa, K.1
Kamachi, T.2
Shiota, Y.3
-
114
-
-
0032542573
-
-
Garavelli, M., Vreven, T., Celani, P., Bernardi, F., Robb, M.A., and Olivucci, M., J. Am. Chem. Soc., 120, 1285-1288, 1998;
-
(1998)
J. Am. Chem. Soc
, vol.120
, pp. 1285-1288
-
-
Garavelli, M.1
Vreven, T.2
Celani, P.3
Bernardi, F.4
Robb, M.A.5
Olivucci, M.6
-
115
-
-
0242417585
-
-
Migani, A., Robb, M.A., and Olivucci, M., J. Am. Chem. Soc., 125, 2804-2808, 2003.
-
(2003)
J. Am. Chem. Soc
, vol.125
, pp. 2804-2808
-
-
Migani, A.1
Robb, M.A.2
Olivucci, M.3
-
116
-
-
0001680760
-
-
Vreven, T., Bernardi, F., Garavelli, M., Olivucci, M., Robb, M.A., Schlegel, H.B., and Olivucci, M., 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
Olivucci, M.7
-
117
-
-
33847016379
-
-
Natanson, G.A., Garrett, B.C., Truong, T.N., Joseph, T., and Truhlar, D.G., J. Chem. Phys., 94, 7875-7892, 1991.
-
(1991)
J. Chem. Phys
, vol.94
, pp. 7875-7892
-
-
Natanson, G.A.1
Garrett, B.C.2
Truong, T.N.3
Joseph, T.4
Truhlar, D.G.5
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