-
1
-
-
0004111753
-
-
Gill, P. E., Murray, W., Eds.; Academic Press: London
-
Gill, P. E.; Murray, W. In Numerical Methods for Constrained Optimization; Gill, P. E., Murray, W., Eds.; Academic Press: London, 1974.
-
(1974)
Numerical Methods for Constrained Optimization
-
-
Gill, P.E.1
Murray, W.2
-
6
-
-
43949151212
-
-
Bearpark, M. J.; Robb, M. A.; Schlegel, H. B. Chem. Phys. Lett. 1994, 223, 269-274.
-
(1994)
Chem. Phys. Lett.
, vol.223
, pp. 269-274
-
-
Bearpark, M.J.1
Robb, M.A.2
Schlegel, H.B.3
-
18
-
-
77958467680
-
-
AMPAC program, local version, extended by
-
AMPAC program, local version, extended by D. Liotard, 1987.
-
(1987)
-
-
Liotard, D.1
-
19
-
-
0842341771
-
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
24
-
-
0039047376
-
-
Banerjee, A.; Adams, N.; Simons, J.; Shepard, R. J. Phys. Chem. 1985, 89, 52.
-
(1985)
J. Phys. Chem.
, vol.89
, pp. 52
-
-
Banerjee, A.1
Adams, N.2
Simons, J.3
Shepard, R.4
-
25
-
-
0013689990
-
-
Lindh, R.; Bernhardsson, A.; Schütz, M. Chem. Phys. Lett. 1999, 303, 567-575.
-
(1999)
Chem. Phys. Lett.
, vol.303
, pp. 567-575
-
-
Lindh, R.1
Bernhardsson, A.2
Schütz, M.3
-
26
-
-
0012189072
-
-
Lindh, R.; Bernhardsson, A.; Karlström, G.; Malmqvist, P.-Å. Chem. Phys. Lett. 1995, 241, 423-428.
-
(1995)
Chem. Phys. Lett.
, vol.241
, pp. 423-428
-
-
Lindh, R.1
Bernhardsson, A.2
Karlström, G.3
Malmqvist, P.-Å.4
-
27
-
-
0004007161
-
-
Version 6.0; Lund University, Sweden
-
Andersson, K.; Barysz, M.; Bernhardsson, A.; Blomberg, M. R. A.; Carissan, Y.; Cooper, D. L.; Fülscher, M. P.; Gagliardi, L.; De Graaf, C.; Hess, B. A.; Hagberg, D.; Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Nakajima, T.; Neogrády, P.; Olsen, J.; Raab, J.; Roos, B. O.; Ryde, U.; Schimmelpfennig, B.; Schütz, M.; Seijo, L.; Serrano-Andrés, L.; Siegbahn, P. E. M.; Stålring, J.; Thorsteinsson, T.; Veryazov, V.; Widmark, P.-O. MOLCAS, Version 6.0; Lund University, Sweden, 2004.
-
(2004)
MOLCAS
-
-
Andersson, K.1
Barysz, M.2
Bernhardsson, A.3
Blomberg, M.R.A.4
Carissan, Y.5
Cooper, D.L.6
Fülscher, M.P.7
Gagliardi, L.8
De Graaf, C.9
Hess, B.A.10
Hagberg, D.11
Karlström, G.12
Lindh, R.13
Malmqvist, P.-Å.14
Nakajima, T.15
Neogrády, P.16
Olsen, J.17
Raab, J.18
Roos, B.O.19
Ryde, U.20
Schimmelpfennig, B.21
Schütz, M.22
Seijo, L.23
Serrano-Andrés, L.24
Siegbahn, P.E.M.25
Stålring, J.26
Thorsteinsson, T.27
Veryazov, V.28
Widmark, P.-O.29
more..
-
28
-
-
7644228184
-
-
Veryazov, V.; Widmark, P.-O.; Serrano-Andrés, L.; Lindh, R.; Roos, B. O. Int. J. Quantum Chem. 2004, 100, 626-635.
-
(2004)
Int. J. Quantum. Chem.
, vol.100
, pp. 626-635
-
-
Veryazov, V.1
Widmark, P.-O.2
Serrano-Andrés, L.3
Lindh, R.4
Roos, B.O.5
-
29
-
-
0141991885
-
-
Karlström, G.; Lindh, R.; Malmqvist, P.-Å.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222-239.
-
(2003)
Comput. Mater. Sci.
, vol.28
, pp. 222-239
-
-
Karlström, G.1
Lindh, R.2
Malmqvist, P.-Å.3
Roos, B.O.4
Ryde, U.5
Veryazov, V.6
Widmark, P.-O.7
Cossi, M.8
Schimmelpfennig, B.9
Neogrady, P.10
Seijo, L.11
-
31
-
-
77958477560
-
-
b is not correct, given the fact that R r is not, in general, unitary
-
b is not correct, given the fact that R (r) is not, in general, unitary.
-
-
-
-
32
-
-
0042106817
-
-
Widmark, P.-O.; Malmqvist, P.-Å.; Roos, B. O. Theor. Chem. Acc. 1990, 77, 291-306.
-
(1990)
Theor. Chem. Acc.
, vol.77
, pp. 291-306
-
-
Widmark, P.-O.1
Malmqvist, P.-Å.2
Roos, B.O.3
-
33
-
-
2342519355
-
-
Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O. J. Phys. Chem. A 2004, 108, 2851-2858.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 2851-2858
-
-
Roos, B.O.1
Lindh, R.2
Malmqvist, P.-Å.3
Veryazov, V.4
Widmark, P.-O.5
-
35
-
-
3242667261
-
-
Helbing, J.; Bregy, H.; Bredenbeck, J.; Pfister, R.; Hamm, P.; Huber, R.; Wachtveil, J.; De Vico, L.; Olivucci, M. J. Am. Chem. Soc. 2004, 126, 8823-8834.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 8823-8834
-
-
Helbing, J.1
Bregy, H.2
Bredenbeck, J.3
Pfister, R.4
Hamm, P.5
Huber, R.6
Wachtveil, J.7
De Vico, L.8
Olivucci, M.9
-
37
-
-
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
-
38
-
-
5644279115
-
-
Migani, A.; Sinicropi, A.; Ferré, N.; Cembran, A.; Garavelli, M.; Olivucci, M. Faraday Discuss. 2004, 127, 179-191.
-
(2004)
Faraday Discuss
, vol.127
, pp. 179-191
-
-
Migani, A.1
Sinicropi, A.2
Ferré, N.3
Cembran, A.4
Garavelli, M.5
Olivucci, M.6
-
39
-
-
0242417585
-
-
Migani, A.; Robb, M. A.; Olivucci, M. J. Am. Chem. Soc. 2003, 125, 2804.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 2804
-
-
Migani, A.1
Robb, M.A.2
Olivucci, M.3
-
40
-
-
0342809563
-
-
Petai, S., Rappoport, Z., Eds.; John Wiley and Sons: Chichester, U. K.
-
Schuster, D. I. In The chemistry of enones; Petai, S., Rappoport, Z., Eds.; John Wiley and Sons: Chichester, U. K., 1989; Vol. 2, pp 693-756.
-
(1989)
The Chemistry of Enones
, vol.2
, pp. 693-756
-
-
Schuster, D.I.1
-
41
-
-
0004104868
-
-
de Mayo, P., Ed.; Academic Press: London
-
Schuster, D. I. In Rearrangements in ground and exited states; de Mayo, P., Ed.; Academic Press: London, 1980; Vol. 3, pp 161-279.
-
(1980)
Rearrangements in Ground and Exited States
, vol.3
, pp. 161-279
-
-
Schuster, D.I.1
-
42
-
-
0011117864
-
-
Reguero, M.; Olivucci, M.; Bernardi, F.; Robb, M. A. J. Am. Chem. Soc. 1994, 116, 2103-2114.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 2103-2114
-
-
Reguero, M.1
Olivucci, M.2
Bernardi, F.3
Robb, M.A.4
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