-
10
-
-
0034647672
-
-
F. Molnar, M. Ben-Nun, T. J. Martínez, and K. Schulten, J. Mol. Struct. (THEOCHEM) 506, 169-178 (2000).
-
(2000)
J. Mol. Struct. (THEOCHEM)
, vol.506
, pp. 169-178
-
-
Molnar, F.1
Ben-Nun, M.2
Martínez, T.J.3
Schulten, K.4
-
11
-
-
85030741162
-
-
note
-
We use the term "absolute minima" because these are clearly not local minima in the usual sense of the word-the gradient vector of the adiabatic electronic state is ill defined at a conical intersection geometry.
-
-
-
-
15
-
-
0032521738
-
-
M. Garavelli, F. Bernardi, P. Celani, M. A. Robb, and M. Olivucci, J. Photochem. Photobio. 114A, 109-116 (1998).
-
(1998)
J. Photochem. Photobio.
, vol.114 A
, pp. 109-116
-
-
Garavelli, M.1
Bernardi, F.2
Celani, P.3
Robb, M.A.4
Olivucci, M.5
-
16
-
-
0142135985
-
-
C. Ko, B. Levine, A. Toniolo, L. Manohar, S. Olsen, H.-J. Werner, and T. J. Martinez, J. Amer. Chem. Soc. 125, 12710-12711 (2003).
-
(2003)
J. Amer. Chem. Soc.
, vol.125
, pp. 12710-12711
-
-
Ko, C.1
Levine, B.2
Toniolo, A.3
Manohar, L.4
Olsen, S.5
Werner, H.-J.6
Martinez, T.J.7
-
20
-
-
0001518180
-
-
D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, and L. Serrano-Andres, Mol. Phys. 97, 859-868 (1999).
-
(1999)
Mol. Phys.
, vol.97
, pp. 859-868
-
-
Tozer, D.J.1
Amos, R.D.2
Handy, N.C.3
Roos, B.O.4
Serrano-Andres, L.5
-
24
-
-
1942503171
-
-
N. T. Maitra, F. Zhang, R. J. Cave, and K. Burke, J. Chem. Phys. 120, 5932-5937 (2004).
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 5932-5937
-
-
Maitra, N.T.1
Zhang, F.2
Cave, R.J.3
Burke, K.4
-
25
-
-
1942541508
-
-
R. J. Cave, F. Zhang, N. T. Maitra, and K. Burke, Chem. Phys. Lett. 389, 39-42 (2004).
-
(2004)
Chem. Phys. Lett.
, vol.389
, pp. 39-42
-
-
Cave, R.J.1
Zhang, F.2
Maitra, N.T.3
Burke, K.4
-
26
-
-
1242264766
-
-
M. Wanko, M. Garavelli, F. Bernardi, T. A. Niehaus, T. Frauenheim, and M. Elstner, J. Chem. Phys. 120, 1674-1692 (2004).
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 1674-1692
-
-
Wanko, M.1
Garavelli, M.2
Bernardi, F.3
Niehaus, T.A.4
Frauenheim, T.5
Elstner, M.6
-
27
-
-
85030747240
-
-
note
-
The notation we use for state-averaged CASSCF is that SA-n-CAS(x/y) is a calculation with an active space of x electrons in y orbitals where the orbitals are determined to minimize the energy of an equally weighted average of the n lowest electronic states of the desired spin symmetry (typically singlet).
-
-
-
-
29
-
-
0001680760
-
-
T. Vreven, F. Bernardi, M. Graravelli, M. Olivucci, M. A. Robb, and H. B. Schlegel, J. Amer. Chem. Soc. 119, 12687-12688 (1997).
-
(1997)
J. Amer. Chem. Soc.
, vol.119
, pp. 12687-12688
-
-
Vreven, T.1
Bernardi, F.2
Graravelli, M.3
Olivucci, M.4
Robb, M.A.5
Schlegel, H.B.6
-
46
-
-
0842341771
-
-
M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Amer. Chem. Soc. 107, 3902-3909 (1985).
-
(1985)
J. Amer. Chem. Soc.
, vol.107
, pp. 3902-3909
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
51
-
-
43949150223
-
-
M. J. Bearpark, M. A. Robb, F. Bernardi, and M. Olivucci, Chem. Phys. Lett. 217, 513-519 (1994).
-
(1994)
Chem. Phys. Lett.
, vol.217
, pp. 513-519
-
-
Bearpark, M.J.1
Robb, M.A.2
Bernardi, F.3
Olivucci, M.4
-
52
-
-
0001234390
-
-
M. J. Bearpark, F. Bernardi, S. Clifford, M. Olivucci, M. A. Robb, B. R. Smith, and T. Vreven, J. Amer. Chem. Soc. 118, 169-175 (1996).
-
(1996)
J. Amer. 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
-
53
-
-
0000214140
-
-
M. Deumal, M. J. Bearpark, B. R. Smith, M. Olivucci, F. Bernardi, and M. A. Robb, J. Org. Chem. 63, 4594-4600 (1998).
-
(1998)
J. Org. Chem.
, vol.63
, pp. 4594-4600
-
-
Deumal, M.1
Bearpark, M.J.2
Smith, B.R.3
Olivucci, M.4
Bernardi, F.5
Robb, M.A.6
-
54
-
-
0002228893
-
-
B. R. Smith, M. J. Bearpark, M. A. Robb, F. Bernardi, and M. Olivucci, Chem. Phys. Lett. 242, 27-32 (1995).
-
(1995)
Chem. Phys. Lett.
, vol.242
, pp. 27-32
-
-
Smith, B.R.1
Bearpark, M.J.2
Robb, M.A.3
Bernardi, F.4
Olivucci, M.5
-
55
-
-
5644244488
-
-
A. Toniolo, S. Olsen, L. Manohar, and T. J. Martinez, Faraday Disc. 127, 149-163 (2004).
-
(2004)
Faraday Disc.
, vol.127
, pp. 149-163
-
-
Toniolo, A.1
Olsen, S.2
Manohar, L.3
Martinez, T.J.4
-
58
-
-
0000411659
-
-
J. Gao, P. Amara, C. Alhambra, and M. J. Field, J. Phys. Chem. 102A, 4714-4721 (1998).
-
(1998)
J. Phys. Chem.
, vol.102 A
, pp. 4714-4721
-
-
Gao, J.1
Amara, P.2
Alhambra, C.3
Field, M.J.4
-
62
-
-
2442528286
-
-
A. Toniolo, C. Ciminelli, G. Granucci, T. Laino, and M. Persico, Theo. Chem. Ace. 111, 270-279 (2004).
-
(2004)
Theo. Chem. Ace.
, vol.111
, pp. 270-279
-
-
Toniolo, A.1
Ciminelli, C.2
Granucci, G.3
Laino, T.4
Persico, M.5
-
64
-
-
0001763714
-
-
N. Reuter, A. Dejaegere, B. Maigret, and M. Karplus, J. Phys. Chem. 104A, 1720-1735 (2000).
-
(2000)
J. Phys. Chem.
, vol.104 A
, pp. 1720-1735
-
-
Reuter, N.1
Dejaegere, A.2
Maigret, B.3
Karplus, M.4
-
68
-
-
1842502916
-
-
G. Groenhof, M. Bouxin-Cademartory, B. Hess, S. P. de Visser, H. J. C. Berendsen, M. Olivucci, and M. A. Robb, J. Amer. Chem. Soc. 126, 4228-4233 (2004).
-
(2004)
J. Amer. Chem. Soc.
, vol.126
, pp. 4228-4233
-
-
Groenhof, G.1
Bouxin-Cademartory, M.2
Hess, B.3
De Visser, S.P.4
Berendsen, H.J.C.5
Olivucci, M.6
Robb, M.A.7
-
72
-
-
2742614968
-
-
M. Garavelli, F. Bernardi, M. Olivucci, T. Vreven, S. Klein, P. Celani, and M. A. Robb, Faraday Disc., 51-70 (1998).
-
(1998)
Faraday Disc.
, 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
-
73
-
-
0031099001
-
-
M. Garavelli, P. Celani, M. Fato, M. J. Bearpark, B. R. Smith, M. Olivucci, and M. A. Robb, J. Phys. Chem. 101 A, 2023-2032 (1997).
-
(1997)
J. Phys. Chem.
, vol.101 A
, pp. 2023-2032
-
-
Garavelli, M.1
Celani, P.2
Fato, M.3
Bearpark, M.J.4
Smith, B.R.5
Olivucci, M.6
Robb, M.A.7
-
84
-
-
0029757121
-
-
M. Chattoraj, B. A. King, G. U. Bublitz, and S. G. Boxer, Proc. Natl. Acad. Sci. 93, 8362-8367 (1996).
-
(1996)
Proc. Natl. Acad. Sci.
, vol.93
, pp. 8362-8367
-
-
Chattoraj, M.1
King, B.A.2
Bublitz, G.U.3
Boxer, S.G.4
-
88
-
-
0034681929
-
-
A. F. Bell, X. He, R. M. Wachter, and P. J. Tonge, Biochem. 39, 4423-4431 (2000).
-
(2000)
Biochem.
, vol.39
, pp. 4423-4431
-
-
Bell, A.F.1
He, X.2
Wachter, R.M.3
Tonge, P.J.4
-
89
-
-
0035913380
-
-
A. P. Esposito, P. Schellengberg, W. W. Parson, and P. J. Reid, J. Mol. Struct. 569, 25-41 (2001).
-
(2001)
J. Mol. Struct.
, vol.569
, pp. 25-41
-
-
Esposito, A.P.1
Schellengberg, P.2
Parson, W.W.3
Reid, P.J.4
-
90
-
-
0035822210
-
-
P. Schellenberg, E. Johnson, A. Esposito, P. J. Reid, and W. W. Parson, J. Phys. Chem. 105B, 5316-5322 (2001).
-
(2001)
J. Phys. Chem.
, vol.105 B
, pp. 5316-5322
-
-
Schellenberg, P.1
Johnson, E.2
Esposito, A.3
Reid, P.J.4
Parson, W.W.5
-
91
-
-
0030784698
-
-
G. H. Patterson, S. M. Knobel, W. D. Sharif, S. R. Kain, and D. W. Piston, Biophys. J. 73, 2782-2790 (1997).
-
(1997)
Biophys. J.
, vol.73
, pp. 2782-2790
-
-
Patterson, G.H.1
Knobel, S.M.2
Sharif, W.D.3
Kain, S.R.4
Piston, D.W.5
-
92
-
-
0033065308
-
-
W. Weber, V. Helms, J. A. McCammon, and P. W. Langhoff, Proc. Natl. Acad. Sci. 96, 6177-6182 (1999).
-
(1999)
Proc. Natl. Acad. Sci.
, vol.96
, pp. 6177-6182
-
-
Weber, W.1
Helms, V.2
McCammon, J.A.3
Langhoff, P.W.4
-
96
-
-
0037066871
-
-
H. Yoo, J. A. Boatz, V. Helms, J. A. McCammon, and P. W. Langhoff, J. Phys. Chem. 105B, 2850-2857 (2001).
-
(2001)
J. Phys. Chem.
, vol.105 B
, pp. 2850-2857
-
-
Yoo, H.1
Boatz, J.A.2
Helms, V.3
McCammon, J.A.4
Langhoff, P.W.5
-
99
-
-
0029780351
-
-
F. Yang, L. G. Moss, and J. Phillips, G. N., Nat. Biotech. 14, 1246-1251 (1996).
-
(1996)
Nat. Biotech.
, vol.14
, pp. 1246-1251
-
-
Yang, F.1
Moss, L.G.2
Phillips, J.3
N., G.4
-
101
-
-
0029847806
-
-
M. Ormo, A. Cubitt, K. Kallio, L. Gross, R. Y. Tsien, and S. Remington, Science 273, 1392-1395 (1996).
-
(1996)
Science
, vol.273
, pp. 1392-1395
-
-
Ormo, M.1
Cubitt, A.2
Kallio, K.3
Gross, L.4
Tsien, R.Y.5
Remington, S.6
-
102
-
-
0021757436
-
-
S. J. Weiner, P. A. Kollmann, D. A. Case, U. C. Singh, C. Ghio, G. Alagona, S. Profeta, and P. Weiner, J. Amer. Chem. Soc. 106, 765-784 (1984).
-
(1984)
J. Amer. Chem. Soc.
, vol.106
, pp. 765-784
-
-
Weiner, S.J.1
Kollmann, P.A.2
Case, D.A.3
Singh, U.C.4
Ghio, C.5
Alagona, G.6
Profeta, S.7
Weiner, P.8
-
104
-
-
85030744871
-
-
J. J. P. Stewart, (Fujitsu Limited, Tokyo, Japan, 1999)
-
J. J. P. Stewart, (Fujitsu Limited, Tokyo, Japan, 1999).
-
-
-
|