-
1
-
-
0030352943
-
-
Bernardi, F.; Olivucci, M.; Robb, M. A. Chem. Soc. Rev. 1996, 25, 321-328.
-
(1996)
Chem. Soc. Rev.
, vol.25
, pp. 321-328
-
-
Bernardi, F.1
Olivucci, M.2
Robb, M.A.3
-
2
-
-
2342474255
-
-
Atchity, G. J.; Xantheas, S. S.; Ruedenberg, K. J. Chem. Phys. 1991, 95, 1862-1876.
-
(1991)
J. Chem. Phys.
, vol.95
, pp. 1862-1876
-
-
Atchity, G.J.1
Xantheas, S.S.2
Ruedenberg, K.3
-
3
-
-
0034376017
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York
-
Robb, M. A.; Garavelli, M.; Olivucci, M.; Bernardi, F. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York, 2000; Vol. 15, pp 87-146.
-
(2000)
Reviews in Computational Chemistry
, vol.15
, pp. 87-146
-
-
Robb, M.A.1
Garavelli, M.2
Olivucci, M.3
Bernardi, F.4
-
5
-
-
2742614968
-
-
Garavelli, M.; Bernardi, F.; Olivucci, M.; Vreven, T.; Klein, S.; Celani, P.; Robb, M. A. Faraday Discuss. 1998, 110, 51-70.
-
(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
-
6
-
-
0034728567
-
-
Sanchez-Galvez, A.; Hunt, P.; Robb, M. A.; Olivucci, M.; Vreven, T.; Schelegel, H. B. J. Am. Chem. Soc. 2000, 122, 2911-2924.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 2911-2924
-
-
Sanchez-Galvez, A.1
Hunt, P.2
Robb, M.A.3
Olivucci, M.4
Vreven, T.5
Schelegel, H.B.6
-
9
-
-
0035837997
-
-
Garavelli, M.; Page, C. S.; Celani, P.; Olivucci, M.; Schmid, W. E.; Trushin, S. A.; Fuss, W. J. Phys. Chem. A 2001, 105, 4458-4469.
-
(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
-
10
-
-
0037138667
-
-
Boggio-Pasqua, M.; Bearpark, M. J.; Hunt, P. A.; Robb, M. A. J. Am. Chem. Soc. 2002, 124, 1456-1470.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 1456-1470
-
-
Boggio-Pasqua, M.1
Bearpark, M.J.2
Hunt, P.A.3
Robb, M.A.4
-
11
-
-
0030794947
-
-
Garavelli, M.; Celani, P.; Bernardi, F.; Robb, M. A.; Olivucci, M. J. Am. Chem. Soc. 1997, 119, 6891-6901.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 6891-6901
-
-
Garavelli, M.1
Celani, P.2
Bernardi, F.3
Robb, M.A.4
Olivucci, M.5
-
12
-
-
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.; J. A. Montgomery, J.; 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.; 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.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordo, M.; Replogle, E. S.; Pople., J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA; 1998.
-
(1998)
Gaussian 98
-
-
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.J.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
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.48
Gonzalez, C.49
Challacombe, M.50
Gill, P.M.W.51
Johnson, B.52
Chen, W.53
Wong, M.W.54
Andres, J.L.55
Gonzalez, C.56
Head-Gordo, M.57
Replogle, E.S.58
Pople, J.A.59
more..
-
13
-
-
0000814243
-
-
and by Yarkoni (see ref 4)
-
Although developed independently - as it was originally designed with the target of avoiding the use of Lagrangian multipliers - the methodology may be related to the previously reported Lagrangian multiplier methods for locating conical intersection such as the one developed by us (Ragazos, I. N.; Robb, M. A.; Bernardi, F.; Olivucci, M. Chem. Phys. Lett, 1992, 197, 217-223) and by Yarkoni (see ref 4).
-
(1992)
Chem. Phys. Lett.
, vol.197
, pp. 217-223
-
-
Ragazos, I.N.1
Robb, M.A.2
Bernardi, F.3
Olivucci, M.4
-
14
-
-
26144444377
-
-
Celani, O.; Robb, M. A.; Garavelli, M.; Bernardi, F.; Olivucci, M. Chem. Phys. Lett. 1995. 243, 1-8.
-
(1995)
Chem. Phys. Lett.
, vol.243
, pp. 1-8
-
-
Celani, O.1
Robb, M.A.2
Garavelli, M.3
Bernardi, F.4
Olivucci, M.5
-
16
-
-
0034666104
-
-
The pyramidalization is reminiscent of the conical intersection structure found in ethylene. Ben-Num, M.; Martinez, T. J. 2000, 259, 237-248.
-
(2000)
, vol.259
, pp. 237-248
-
-
Ben-Num, M.1
Martinez, T.J.2
-
17
-
-
0037133274
-
-
Ben-Nun, M.; Molnar, F.; Schulten, K.; Martinez, T. J. Proc. Natl. Acad. Sci. U.S.A, 2002, 99, 1769-1773.
-
(2002)
Proc. Natl. Acad. Sci. U.S.A
, vol.99
, pp. 1769-1773
-
-
Ben-Nun, M.1
Molnar, F.2
Schulten, K.3
Martinez, T.J.4
-
18
-
-
0001680760
-
-
Vreven, T.; Bernardi, F.; Garavelli, M.; Olivucci, M.; Robb, M. A.; Schlegel, H. B. J. Am. Chem. Soc. 1997, 119, 12687-12688.
-
(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
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