-
2
-
-
0347193736
-
-
Hanggi, P.; Talkner, P.; Borkovec, M. Rev. Mod. Phys. 1990, 62, 251.
-
(1990)
Rev. Mod. Phys.
, vol.62
, pp. 251
-
-
Hanggi, P.1
Talkner, P.2
Borkovec, M.3
-
3
-
-
0030028094
-
-
Zheng, C.; Makarov, V.; Wolynes, P.G. J. Am. Chem. Soc. 1996, 118, 2818.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 2818
-
-
Zheng, C.1
Makarov, V.2
Wolynes, P.G.3
-
4
-
-
13344266830
-
-
Eaton, W.A.; Hanson, L.K.; Stephens, P.J.; Sutherland, J.C.; Dunn, J.B.R. J. Am. Chem. Soc. 1978, 100, 4991.
-
(1978)
J. Am. Chem. Soc.
, vol.100
, pp. 4991
-
-
Eaton, W.A.1
Hanson, L.K.2
Stephens, P.J.3
Sutherland, J.C.4
Dunn, J.B.R.5
-
5
-
-
0001677817
-
-
Case, D.A.; Huynh, B.H.; Karplus, M. J. Am. Chem. Soc. 1979, 101, 4433.
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 4433
-
-
Case, D.A.1
Huynh, B.H.2
Karplus, M.3
-
6
-
-
0031276121
-
-
Rovira, C.; Kunc, K.; Hutter, J.; Ballone, P.; Parrinello, M. J. Phys. Chem. A 1997, 101, 8914.
-
(1997)
J. Phys. Chem. A
, vol.101
, pp. 8914
-
-
Rovira, C.1
Kunc, K.2
Hutter, J.3
Ballone, P.4
Parrinello, M.5
-
7
-
-
0031566396
-
-
Rovira, C.; Ballone, P.; Parrinello, M. Chem. Phys. Lett. 1997, 271, 247.
-
(1997)
Chem. Phys. Lett.
, vol.271
, pp. 247
-
-
Rovira, C.1
Ballone, P.2
Parrinello, M.3
-
12
-
-
0001388658
-
-
Ellison, F.; Huff, N.; Patel, J. J. Am. Chem. Soc. 1963, 85, 3544.
-
(1963)
J. Am. Chem. Soc.
, vol.85
, pp. 3544
-
-
Ellison, F.1
Huff, N.2
Patel, J.3
-
14
-
-
0034292649
-
-
McMahon, B.H.; Stojkovic, B.P.; Hay, P.J.; Martin, R.L.; Garcia, A.E. J. Chem. Phys. 2000, 113, 6831.
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 6831
-
-
McMahon, B.H.1
Stojkovic, B.P.2
Hay, P.J.3
Martin, R.L.4
Garcia, A.E.5
-
20
-
-
0000238277
-
-
Grigorenko, B.; Nemukhin, A.; Apkarian, V. J. Chem. Phys. 1996, 104, 5510.
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 5510
-
-
Grigorenko, B.1
Nemukhin, A.2
Apkarian, V.3
-
22
-
-
33645710151
-
-
Vongrunberg, H.; Gersonde, I.; Gabriel, H. Zeit. Fur Phys. D 1993, 28, 145.
-
(1993)
Zeit. Fur Phys. D
, vol.28
, pp. 145
-
-
Vongrunberg, H.1
Gersonde, I.2
Gabriel, H.3
-
25
-
-
21844488499
-
-
Krylov, A.; Gerber, R.; Apkarian, V. Phys. Chem. 1994, 189, 261.
-
(1994)
Phys. Chem.
, vol.189
, pp. 261
-
-
Krylov, A.1
Gerber, R.2
Apkarian, V.3
-
29
-
-
0001040906
-
-
Margulis, C.J.; Horner, D.; Bonella, S.; Coker, D.F. J. Phys. Chem. A 1999, 103, 9552.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 9552
-
-
Margulis, C.J.1
Horner, D.2
Bonella, S.3
Coker, D.F.4
-
36
-
-
0000984530
-
-
Bencini, A.; Benelli, C.; Gatteschi, D. Coord. Chem. Rev. 1984, 60, 131.
-
(1984)
Coord. Chem. Rev.
, vol.60
, pp. 131
-
-
Bencini, A.1
Benelli, C.2
Gatteschi, D.3
-
37
-
-
0001871894
-
-
Bencini, A.; Ciofini, I.; Uytterhoeven, M.G. Inorg. Chim. Acta 1998, 274, 90.
-
(1998)
Inorg. Chim. Acta
, vol.274
, pp. 90
-
-
Bencini, A.1
Ciofini, I.2
Uytterhoeven, M.G.3
-
42
-
-
0011784213
-
-
note
-
All ground-state minimizations and single point calculations were performed with JAGUAR using restricted open density functional theory with B3LYP functional. The model employed is depicted in Figure 1. The basis set used is 6-31G* for all the atoms but Lacvp** for Fe, and 6-31G** for the CO and N bond to the iron. JAGUAR 4.1, Schrödinger, Inc., Portland, OR, 1991-2000.
-
-
-
-
43
-
-
0001414996
-
-
All excited-state TDDFT single-point calculations were performed with Q-Chem 2.0 using the B3LYP functional. The model employed is depicted in Figure 1. The basis set used is 6-31G* for all the atoms but Lan2dz for Fe. Q-Chem 2.0: A high-performance ab initio electronic structure program, Kong, J.; White, C.A.; Krylov, A.I.; Sherrill, C.D.; Adamson, R.D.; Furlani, T.R.; Lee, M.S.; Lee, A.M.; Gwaltney, S.R.; Adams, T.R.; Ochsenfeld, C.; Gilbert, A.T.B.; Kedziora, G.S.; Rassolov, V.A.; Maurice, D.R.; Nair, N.; Shao, Y.; Besley, N.A.; Maslen, P.E.; Dombroski, J.P.; Daschel, H.; Zhang, W.; Korambath, P.P.; Baker, J.; Byrd, E.F.C.; Van Voorhis, T.; Oumi, M.; Hirata, S.; Hsu, C.-P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B.G.; Gill, P.M.W.; Head-Gordon, M.; Pople, J.A. J. Comput. Chem. 2000, 21, 1532-1548.
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 1532-1548
-
-
Kong, J.1
White, C.A.2
Krylov, A.I.3
Sherrill, C.D.4
Adamson, R.D.5
Furlani, T.R.6
Lee, M.S.7
Lee, A.M.8
Gwaltney, S.R.9
Adams, T.R.10
Ochsenfeld, C.11
Gilbert, A.T.B.12
Kedziora, G.S.13
Rassolov, V.A.14
Maurice, D.R.15
Nair, N.16
Shao, Y.17
Besley, N.A.18
Maslen, P.E.19
Dombroski, J.P.20
Daschel, H.21
Zhang, W.22
Korambath, P.P.23
Baker, J.24
Byrd, E.F.C.25
Van Voorhis, T.26
Oumi, M.27
Hirata, S.28
Hsu, C.-P.29
Ishikawa, N.30
Florian, J.31
Warshel, A.32
Johnson, B.G.33
Gill, P.M.W.34
Head-Gordon, M.35
Pople, J.A.36
more..
-
46
-
-
0001353936
-
-
van Gisbergen, S.J.A.; Groeneveld, J.A.; Rosa, A.; Snijders, J.G.; Baerends, E.J. J. Phys. Chem. A 1999, 103, 6835-6844.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 6835-6844
-
-
Van Gisbergen, S.J.A.1
Groeneveld, J.A.2
Rosa, A.3
Snijders, J.G.4
Baerends, E.J.5
-
47
-
-
0033544366
-
-
Rosa, A.; Baerends, E.J.; van Gisbergen, S.J.A.; van Lenthe, E.; Groeneveld, J.A.; Snijders, J.G. J. Am. Chem. Soc. 1999, 121, 10356-10365.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 10356-10365
-
-
Rosa, A.1
Baerends, E.J.2
Van Gisbergen, S.J.A.3
Van Lenthe, E.4
Groeneveld, J.A.5
Snijders, J.G.6
|