-
1
-
-
0011509370
-
-
Holm, R. H.; Kennepohl, P.; Solomon, E. I. Chem. Rev. 1996, 96, 2239-2314.
-
(1996)
Chem. Rev.
, vol.96
, pp. 2239-2314
-
-
Holm, R.H.1
Kennepohl, P.2
Solomon, E.I.3
-
2
-
-
0034852907
-
-
Bellelli, A.; Brunori, M.; Brzezinski, P.; Wilson, M. T. Methods (San Diego) 2001, 24, 139-152.
-
(2001)
Methods (San Diego)
, vol.24
, pp. 139-152
-
-
Bellelli, A.1
Brunori, M.2
Brzezinski, P.3
Wilson, M.T.4
-
3
-
-
0034573532
-
-
Moser, C. C.; Page, C. C.; Chen, X.; Dutton, P. L. Subcell. Biochem. 2000, 35, 1-28.
-
(2000)
Subcell. Biochem.
, vol.35
, pp. 1-28
-
-
Moser, C.C.1
Page, C.C.2
Chen, X.3
Dutton, P.L.4
-
10
-
-
0030218268
-
-
Barbara, P. F.; Meyer, T. J.; Ratner, M. A. J. Phys. Chem. 1996, 100, 13148-13168.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 13148-13168
-
-
Barbara, P.F.1
Meyer, T.J.2
Ratner, M.A.3
-
12
-
-
0000967884
-
-
Jensen, T. J.; Gray, H. B.; Ulstrup, J. J. Inorg. Biochem. 1999, 74, 181-181.
-
(1999)
J. Inorg. Biochem.
, vol.74
, pp. 181
-
-
Jensen, T.J.1
Gray, H.B.2
Ulstrup, J.3
-
13
-
-
0040740096
-
-
Kummerle, R.; ZhuangJackson, H.; Gaillard, J.; Moulis, J. M. Biochemistry 1997, 36, 15983-15991.
-
(1997)
Biochemistry
, vol.36
, pp. 15983-15991
-
-
Kummerle, R.1
ZhuangJackson, H.2
Gaillard, J.3
Moulis, J.M.4
-
14
-
-
0034732628
-
-
Kummerle, R.; Kyritsis, P.; Gaillard, J.; Moulis, J. M. J. Inorg. Biochem. 2000, 79, 83-91.
-
(2000)
J. Inorg. Biochem.
, vol.79
, pp. 83-91
-
-
Kummerle, R.1
Kyritsis, P.2
Gaillard, J.3
Moulis, J.M.4
-
15
-
-
0027372952
-
-
Moreno, C.; Franco, R.; Moura, I.; Legall, J.; Moura, J. J. G. Eur. J. Biochem. 1993, 217, 981-989.
-
(1993)
Eur. J. Biochem.
, vol.217
, pp. 981-989
-
-
Moreno, C.1
Franco, R.2
Moura, I.3
Legall, J.4
Moura, J.J.G.5
-
16
-
-
1542529332
-
-
Ayhan, M.; Xiao, Z. G.; Lavery, M. J.; Hammer, A. M.; Scrofani, S. D. B.; Wedd, A. G. ACS Symp. Ser. 1996, 653, 40-56.
-
(1996)
ACS Symp. Ser.
, vol.653
, pp. 40-56
-
-
Ayhan, M.1
Xiao, Z.G.2
Lavery, M.J.3
Hammer, A.M.4
Scrofani, S.D.B.5
Wedd, A.G.6
-
19
-
-
0000940236
-
-
Butcher, K. D.; Didziulis, S. V.; Briat, B.; Solomon, E. I. J. Am. Chem. Soc. 1990, 112, 2231-2242.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 2231-2242
-
-
Butcher, K.D.1
Didziulis, S.V.2
Briat, B.3
Solomon, E.I.4
-
20
-
-
0000588472
-
-
Butcher, K. D.; Didziulis, S. V.; Briat, B.; Solomon, E. I. Inorg. Chem. 1990, 29, 1626-1637.
-
(1990)
Inorg. Chem.
, vol.29
, pp. 1626-1637
-
-
Butcher, K.D.1
Didziulis, S.V.2
Briat, B.3
Solomon, E.I.4
-
21
-
-
0001742260
-
-
Butcher, K. D.; Gebhard, M. S.; Solomon, E. I. Inorg. Chem. 1990, 29, 2067-2074.
-
(1990)
Inorg. Chem.
, vol.29
, pp. 2067-2074
-
-
Butcher, K.D.1
Gebhard, M.S.2
Solomon, E.I.3
-
22
-
-
33845378908
-
-
Noodleman, L.; Norman, J. G.; Osborne, J. H.; Aizman, A.; Case, D. A. J. Am. Chem. Soc. 1985, 107, 3418-3426.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3418-3426
-
-
Noodleman, L.1
Norman, J.G.2
Osborne, J.H.3
Aizman, A.4
Case, D.A.5
-
26
-
-
0029274711
-
-
Guckert, J. A.; Lowery, M. D.; Solomon, E. I. J. Am. Chem. Soc. 1995, 117, 2817-2844.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 2817-2844
-
-
Guckert, J.A.1
Lowery, M.D.2
Solomon, E.I.3
-
28
-
-
0001163394
-
-
Koch, S. A.; Maelia, L. E.; Millar, M. J. Am. Chem. Soc. 1983, 105, 5944-5945.
-
(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 5944-5945
-
-
Koch, S.A.1
Maelia, L.E.2
Millar, M.3
-
29
-
-
0013153902
-
-
For more information on the TT-Multiplets program, see http:// www.anorg.chem.uu.nl/PUBLIC/degroot.htm.
-
-
-
-
30
-
-
0038023343
-
-
Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41-51.
-
(1973)
Chem. Phys.
, vol.2
, pp. 41-51
-
-
Baerends, E.J.1
Ellis, D.E.2
Ros, P.3
-
33
-
-
0032221816
-
-
Guerra, C. F.; Snijders, J. G.; Te Velde, G.; Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391-403.
-
(1998)
Theor. Chem. Acc.
, vol.99
, pp. 391-403
-
-
Guerra, C.F.1
Snijders, J.G.2
Te Velde, G.3
Baerends, E.J.4
-
34
-
-
20644438873
-
-
Te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 931-967
-
-
Te Velde, G.1
Bickelhaupt, F.M.2
Baerends, E.J.3
Fonseca Guerra, C.4
Van Gisbergen, S.J.A.5
Snijders, J.G.6
Ziegler, T.7
-
35
-
-
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.; Nanayakkara, 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.; 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., Jr.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
Nanayakkara, 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..
-
36
-
-
0000216001
-
-
Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
-
(1980)
Can. J. Phys.
, vol.58
, pp. 1200-1211
-
-
Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
38
-
-
1542578641
-
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. ACS Symp. Ser. 1996, 629, 453-462.
-
(1996)
ACS Symp. Ser.
, vol.629
, pp. 453-462
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
40
-
-
25944453200
-
-
Van der Laan, G.; Westra, C.; Haas, C.; Sawatzky, G. A. Phys. Rev. B: Condens. Matter 1981, 23, 4369-4380.
-
(1981)
Phys. Rev. B: Condens. Matter
, vol.23
, pp. 4369-4380
-
-
Van der Laan, G.1
Westra, C.2
Haas, C.3
Sawatzky, G.A.4
-
41
-
-
0001671888
-
-
Zaanen, J.; Westra, C.; Sawatzky, G. A. Phys. Rev. B: Condens. Matter 1986, 33, 8060-8073.
-
(1986)
Phys. Rev. B: Condens. Matter
, vol.33
, pp. 8060-8073
-
-
Zaanen, J.1
Westra, C.2
Sawatzky, G.A.3
-
42
-
-
0001369156
-
-
Didziulis, S. V.; Cohen, S. L.; Gewirth, A. A.; Solomon, E. I. J. Am. Chem. Soc. 1988, 110, 250-268.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 250-268
-
-
Didziulis, S.V.1
Cohen, S.L.2
Gewirth, A.A.3
Solomon, E.I.4
-
43
-
-
0013152154
-
-
Chandesris, D.; Lecante, J.; Petroff, Y. J. Appl. Phys. 1981, 52, 1664-1664.
-
(1981)
J. Appl. Phys.
, vol.52
, pp. 1664
-
-
Chandesris, D.1
Lecante, J.2
Petroff, Y.3
-
47
-
-
0001274999
-
-
Vernon, G. A.; Stucky, G.; Carlson, T. A. Inorg. Chem. 1976, 15, 278-284.
-
(1976)
Inorg. Chem.
, vol.15
, pp. 278-284
-
-
Vernon, G.A.1
Stucky, G.2
Carlson, T.A.3
-
48
-
-
0001248448
-
-
Kato, H.; Ishii, T.; Masuda, S.; Harada, Y.; Miyano, T.; Komeda, T.; Onchi, M.; Sakisaka, Y. Phys. Rev. B: Condens. Matter 1985, 32, 1992-1996.
-
(1985)
Phys. Rev. B: Condens. Matter
, vol.32
, pp. 1992-1996
-
-
Kato, H.1
Ishii, T.2
Masuda, S.3
Harada, Y.4
Miyano, T.5
Komeda, T.6
Onchi, M.7
Sakisaka, Y.8
-
51
-
-
0013143749
-
-
Mayer, B.; Uhlenbrock, S.; Neumann, M. J. Electron Spectrosc. Relat. Phenom. 1996, 81, 63-67.
-
(1996)
J. Electron Spectrosc. Relat. Phenom.
, vol.81
, pp. 63-67
-
-
Mayer, B.1
Uhlenbrock, S.2
Neumann, M.3
-
52
-
-
0000818710
-
-
Okada, K.; Kotani, A.; Thole, B. T. J. Electron Spectrosc. Relat. Phenom. 1992, 58, 325-343.
-
(1992)
J. Electron Spectrosc. Relat. Phenom.
, vol.58
, pp. 325-343
-
-
Okada, K.1
Kotani, A.2
Thole, B.T.3
-
53
-
-
0013153039
-
-
Freund, H. J.; Plummer, E. W.; Salaneck, W. R.; Bigelow, R. W. J. Chem. Phys. 1981, 75, 4273-4284.
-
(1981)
J. Chem. Phys.
, vol.75
, pp. 4273-4284
-
-
Freund, H.J.1
Plummer, E.W.2
Salaneck, W.R.3
Bigelow, R.W.4
-
54
-
-
0013106059
-
-
note
-
2 = 0.5.
-
-
-
-
55
-
-
0013153040
-
-
note
-
f must be adjusted by π/2 to respect the limits placed herein.
-
-
-
-
56
-
-
0000165083
-
-
Gebhard, M. S.; Koch, S. A.; Millar, M.; Devlin, F. J.; Stephens, P. J.; Solomon, E. I. J. Am. Chem. Soc. 1991, 113, 1640-1649.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 1640-1649
-
-
Gebhard, M.S.1
Koch, S.A.2
Millar, M.3
Devlin, F.J.4
Stephens, P.J.5
Solomon, E.I.6
-
57
-
-
0013108367
-
-
note
-
The VBCI parameters provide unique fits except under conditions when either Δ or (Δ - Q) is very near zero. In such cases, the Δ,T solution space is highly correlated and difficult to evaluate.
-
-
-
-
59
-
-
0013107465
-
-
Atanasov, M.; Potze, R. H.; Sawatzky, G. A. J. Solid State Chem. 1995, 119, 380-393.
-
(1995)
J. Solid State Chem.
, vol.119
, pp. 380-393
-
-
Atanasov, M.1
Potze, R.H.2
Sawatzky, G.A.3
-
62
-
-
0013059095
-
-
note
-
2 orbital is lowest in energy.
-
-
-
-
63
-
-
0030813870
-
-
Westre, T. E.; Kennepohl, P.; DeWitt, J. G.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 1997, 119, 6297-6314.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 6297-6314
-
-
Westre, T.E.1
Kennepohl, P.2
DeWitt, J.G.3
Hedman, B.4
Hodgson, K.O.5
Solomon, E.I.6
-
64
-
-
0001002238
-
-
Small changes in the effective charge of transition metal complexes have been noted previously (see: Bagus, P. S.; Walgren, U. I.; Almlof, J. J. Chem. Phys. 1976, 64, 2324-2334), but the nature of this effect has not been determined experimentally.
-
(1976)
J. Chem. Phys.
, vol.64
, pp. 2324-2334
-
-
Bagus, P.S.1
Walgren, U.I.2
Almlof, J.3
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