-
1
-
-
0030723357
-
-
(a) Tsujimura, M.; Dohmae, N.; Odaka, M.; Chijimatsu, M.; Takio, K.; Yohda, M.; Hoshino, M.; Nagashima, S.; Endo, I. J. Biol. Chem. 1997, 272, 29454-29459.
-
(1997)
J. Biol. Chem.
, vol.272
, pp. 29454-29459
-
-
Tsujimura, M.1
Dohmae, N.2
Odaka, M.3
Chijimatsu, M.4
Takio, K.5
Yohda, M.6
Hoshino, M.7
Nagashima, S.8
Endo, I.9
-
2
-
-
0031570299
-
-
(b) Huang, W.; Jia, J.; Cummings, J., Nelson, M.; Schneider, G.; Lindqvist, Y. Structure 1997, 5, 691-699.
-
(1997)
Structure
, vol.5
, pp. 691-699
-
-
Huang, W.1
Jia, J.2
Cummings, J.3
Nelson, M.4
Schneider, G.5
Lindqvist, Y.6
-
3
-
-
0032064198
-
-
(c) Nagashima, S.; Nakasako, M.; Dohmae, N.; Tsujimura, M.; Takio, K.; Odaka, M.; Yohda, M.; Kamiya, N.; Endo, I. Nat. Struct. Biol. 1998, 5, 347-351.
-
(1998)
Nat. Struct. Biol.
, vol.5
, pp. 347-351
-
-
Nagashima, S.1
Nakasako, M.2
Dohmae, N.3
Tsujimura, M.4
Takio, K.5
Odaka, M.6
Yohda, M.7
Kamiya, N.8
Endo, I.9
-
4
-
-
0023229582
-
-
Sugiura, Y.; Kuwahara, J.; Nagasawa, T.; Yamada, H. J. Am. Chem. Soc. 1987, 109, 5848-5850.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 5848-5850
-
-
Sugiura, Y.1
Kuwahara, J.2
Nagasawa, T.3
Yamada, H.4
-
5
-
-
0035117272
-
-
(a) Endo, I.; Nojiri, M.; Tsujimura, M.; Nakasako, M.; Nagashima, S.; Yohda, M.; Odaka, M. J. Inorg. Biochem. 2001, 83, 247-253.
-
(2001)
J. Inorg. Biochem.
, vol.83
, pp. 247-253
-
-
Endo, I.1
Nojiri, M.2
Tsujimura, M.3
Nakasako, M.4
Nagashima, S.5
Yohda, M.6
Odaka, M.7
-
7
-
-
0033520058
-
-
(c) Nakasako, M.; Odaka, M.; Yohda, M.; Dohmae, N.; Takio, K.; Kamiya, N.; Endo, I. Biochemistry 1999, 38, 9887-9898.
-
(1999)
Biochemistry
, vol.38
, pp. 9887-9898
-
-
Nakasako, M.1
Odaka, M.2
Yohda, M.3
Dohmae, N.4
Takio, K.5
Kamiya, N.6
Endo, I.7
-
9
-
-
1542304595
-
-
(b) Kovacs, J. A. Chem. Rev. 2004, 104, 825-848.
-
(2004)
Chem. Rev.
, vol.104
, pp. 825-848
-
-
Kovacs, J.A.1
-
12
-
-
0033303387
-
-
(e) Artaud, I.; Chatel, S.; Chauvin, A. S.; Bonnet, D.; Kopf, M. A.; Leduc, P. Coord. Chem. Rev. 1999, 190-192, 577-586.
-
(1999)
Coord. Chem. Rev.
, vol.190-192
, pp. 577-586
-
-
Artaud, I.1
Chatel, S.2
Chauvin, A.S.3
Bonnet, D.4
Kopf, M.A.5
Leduc, P.6
-
13
-
-
0030910836
-
-
(a) Odaka, M.; Fujii, K.; Hoshino, M.; Noguchi, T.; Tsujimura, M.; Nagashima, S.; Yohda, M.; Nagamune, T.; Inoue, Y.; Endo, I. J. Am. Chem. Soc. 1997, 119, 3785-3791.
-
(1997)
J. Am. Chem. Soc.
, vol.119
, pp. 3785-3791
-
-
Odaka, M.1
Fujii, K.2
Hoshino, M.3
Noguchi, T.4
Tsujimura, M.5
Nagashima, S.6
Yohda, M.7
Nagamune, T.8
Inoue, Y.9
Endo, I.10
-
14
-
-
0030452421
-
-
(b) Noguchi, T.; Hoshino, M.; Tsujimura, M.; Odaka, M.; Inoue, Y.; Endo, I. Biochemistry 1996, 35, 16777-16781.
-
(1996)
Biochemistry
, vol.35
, pp. 16777-16781
-
-
Noguchi, T.1
Hoshino, M.2
Tsujimura, M.3
Odaka, M.4
Inoue, Y.5
Endo, I.6
-
16
-
-
0033152216
-
-
(b) Endo, I.; Odaka, M.; Yohda, M. Trends Biotechnol. 1999, 17, 244-249.
-
(1999)
Trends Biotechnol.
, vol.17
, pp. 244-249
-
-
Endo, I.1
Odaka, M.2
Yohda, M.3
-
17
-
-
0030968204
-
-
(c) Bonnet, D.; Artaud, I.; Moali, C.; Pétré, D.; Mansuy, D. FEBS Lett. 1991, 409, 216-220.
-
(1991)
FEBS Lett.
, vol.409
, pp. 216-220
-
-
Bonnet, D.1
Artaud, I.2
Moali, C.3
Pétré, D.4
Mansuy, D.5
-
18
-
-
0028950097
-
-
(a) Noguchi, T.; Honda, J.; Nagamune, T.; Sasabe, H.; Inoue, Y.; Endo, I. FEBS Lett. 1995, 358, 9-12.
-
(1995)
FEBS Lett.
, vol.358
, pp. 9-12
-
-
Noguchi, T.1
Honda, J.2
Nagamune, T.3
Sasabe, H.4
Inoue, Y.5
Endo, I.6
-
19
-
-
0028280408
-
-
(b) Honda, J.; Kandori, H.; Okada, T.; Nagamune, T.; Shichida, Y.; Sasabe, H.; Endo, I. Biochemistry 1994, 33, 3577-3583.
-
(1994)
Biochemistry
, vol.33
, pp. 3577-3583
-
-
Honda, J.1
Kandori, H.2
Okada, T.3
Nagamune, T.4
Shichida, Y.5
Sasabe, H.6
Endo, I.7
-
20
-
-
0026538183
-
-
(c) Honda, J.; Teratani, Y.; Kobayashi, Y.; Nagamune, T.; Sasabe, H.; Hirata, A.; Ambe, F.; Endo, I. FEBS Lett. 1992, 301, 177-180.
-
(1992)
FEBS Lett.
, vol.301
, pp. 177-180
-
-
Honda, J.1
Teratani, Y.2
Kobayashi, Y.3
Nagamune, T.4
Sasabe, H.5
Hirata, A.6
Ambe, F.7
Endo, I.8
-
21
-
-
0035838404
-
-
(d) Popescu, V.; Munck, E.; Fox, B. G.; Sanakis, Y.; Cummings, J. G.; Turner, I. M.; Nelson, M. J. Biochemistry 2001, 40, 7984-7991.
-
(2001)
Biochemistry
, vol.40
, pp. 7984-7991
-
-
Popescu, V.1
Munck, E.2
Fox, B.G.3
Sanakis, Y.4
Cummings, J.G.5
Turner, I.M.6
Nelson, M.J.7
-
22
-
-
0142231423
-
-
(a) Lu, J.; Zheng, Y. J.; Yamagishi, H.; Odaka, M.; Tsujimura, M.; Maeda, M.; Endo, I. FEBS Lett. 2003, 553, 391-396.
-
(2003)
FEBS Lett.
, vol.553
, pp. 391-396
-
-
Lu, J.1
Zheng, Y.J.2
Yamagishi, H.3
Odaka, M.4
Tsujimura, M.5
Maeda, M.6
Endo, I.7
-
23
-
-
0032904843
-
-
(b) Nojiri, M.; Yohda, M.; Odaka, M.; Matsushita, Y.; Tsujimura, M.; Yoshida, T.; Dohmae, N.; Takio, K.; Endo, I. J. Biochem.(Tokyo) 1999, 125, 696-704.
-
(1999)
J. Biochem.(Tokyo)
, vol.125
, pp. 696-704
-
-
Nojiri, M.1
Yohda, M.2
Odaka, M.3
Matsushita, Y.4
Tsujimura, M.5
Yoshida, T.6
Dohmae, N.7
Takio, K.8
Endo, I.9
-
24
-
-
0034043871
-
-
(c) Murakami, T.; Nojiri, M.; Nakayama, H.; Odaka, M.; Yohda, M.; Dohmae, N.; Takio, K.; Nagamune, T.; Endo, I. Protein Sci. 2000, 9, 1024-1030.
-
(2000)
Protein Sci.
, vol.9
, pp. 1024-1030
-
-
Murakami, T.1
Nojiri, M.2
Nakayama, H.3
Odaka, M.4
Yohda, M.5
Dohmae, N.6
Takio, K.7
Nagamune, T.8
Endo, I.9
-
26
-
-
0141645597
-
-
(b) Lee, C.-M.; Hsieh, C.-H.; Dutta, A.; Lee, G.-H.; Liaw, W.-F. J. Am. Chem. Soc. 2003, 125, 11492-11493.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 11492-11493
-
-
Lee, C.-M.1
Hsieh, C.-H.2
Dutta, A.3
Lee, G.-H.4
Liaw, W.-F.5
-
27
-
-
17144406552
-
-
(c) Tyler, L. A.; Noveron, J. C.; Olmstead, M. M.; Mascharak, P. K. Inorg. Chem. 1999, 38, 616-617.
-
(1999)
Inorg. Chem.
, vol.38
, pp. 616-617
-
-
Tyler, L.A.1
Noveron, J.C.2
Olmstead, M.M.3
Mascharak, P.K.4
-
28
-
-
0037099431
-
-
(a) Patra, A. K.; Afshar, R.; Olmstead, M. M.; Mascharak, P. K. Angew. Chem., Int. Ed. Engl. 2002, 41, 2512-2515.
-
(2002)
Angew. Chem., Int. Ed. Engl.
, vol.41
, pp. 2512-2515
-
-
Patra, A.K.1
Afshar, R.2
Olmstead, M.M.3
Mascharak, P.K.4
-
29
-
-
0142040279
-
-
(b) Patra, A. K.; Rowland, J. M.; Marlin, D. S.; Bill, E.; Olmstead, M. M.; Mascharak, P. K. Inorg. Chem. 2003, 42, 6812-6823.
-
(2003)
Inorg. Chem.
, vol.42
, pp. 6812-6823
-
-
Patra, A.K.1
Rowland, J.M.2
Marlin, D.S.3
Bill, E.4
Olmstead, M.M.5
Mascharak, P.K.6
-
30
-
-
0032576152
-
-
Schweitzer, D.; Ellison, J. J.; Shoner, S. C.; Lovell, S.; Kovacs, J. A. J. Am. Chem. Soc. 1998, 120, 10996-10997.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 10996-10997
-
-
Schweitzer, D.1
Ellison, J.J.2
Shoner, S.C.3
Lovell, S.4
Kovacs, J.A.5
-
32
-
-
0042396935
-
-
(b) Ford, P. C.; Laverman, L. E.; Lorkovic, I. M. Adv. Inorg. Chem. 2003, 54, 203-257.
-
(2003)
Adv. Inorg. Chem.
, vol.54
, pp. 203-257
-
-
Ford, P.C.1
Laverman, L.E.2
Lorkovic, I.M.3
-
34
-
-
0001001584
-
-
Solomon, E. I.; Lever, B. P., Eds.; Wiley-Interscience: New York
-
(d) Westcott, B. L.; Enemark, J. H. In Inorganic Electronic Structure and Spectroscopy; Solomon, E. I.; Lever, B. P., Eds.; Wiley-Interscience: New York, 1999; Vol. II, pp 403-450.
-
(1999)
Inorganic Electronic Structure and Spectroscopy
, vol.2
, pp. 403-450
-
-
Westcott, B.L.1
Enemark, J.H.2
-
36
-
-
0038574351
-
-
(a) Grapperhaus, C. A.; Li, M.; Patra, A. K.; Poturovic, S.; Kozlowski, P. M.; Zgierski, M. Z.; Mashuta, M. S. Inorg. Chem. 2003, 42, 4382-4388.
-
(2003)
Inorg. Chem.
, vol.42
, pp. 4382-4388
-
-
Grapperhaus, C.A.1
Li, M.2
Patra, A.K.3
Poturovic, S.4
Kozlowski, P.M.5
Zgierski, M.Z.6
Mashuta, M.S.7
-
37
-
-
0037060702
-
-
(b) Grapperhaus, C. A.; Patra, A. K.; Mashuta, M. S. Inorg. Chem. 2002, 41, 1039-1041.
-
(2002)
Inorg. Chem.
, vol.41
, pp. 1039-1041
-
-
Grapperhaus, C.A.1
Patra, A.K.2
Mashuta, M.S.3
-
38
-
-
0034630837
-
-
(c) Hauser, C.; Glaser, T.; Bill, E.; Weyhermüller, T.; Wieghardt, K. J. Am. Chem. Soc. 2000, 122, 4352-4364.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 4352-4364
-
-
Hauser, C.1
Glaser, T.2
Bill, E.3
Weyhermüller, T.4
Wieghardt, K.5
-
40
-
-
0001318131
-
-
(e) Scheidt, W. R.; Lee, Y. J.; Hatano, K. J. Am. Chem. Soc. 1984, 106, 3191-3198.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 3191-3198
-
-
Scheidt, W.R.1
Lee, Y.J.2
Hatano, K.3
-
43
-
-
0038682379
-
-
(b) Jackson, T. A.; Yikilmaz, E.; Miller, A.-F.; Brunold, T. C. J. Am. Chem. Soc. 2003, 125, 8348-8363.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 8348-8363
-
-
Jackson, T.A.1
Yikilmaz, E.2
Miller, A.-F.3
Brunold, T.C.4
-
44
-
-
0345802951
-
-
(c) Zhang, Y.; Gossman, W.; Oldfield, E. J. Am. Chem. Soc. 2003, 125, 16387-16396.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 16387-16396
-
-
Zhang, Y.1
Gossman, W.2
Oldfield, E.3
-
45
-
-
0035807687
-
-
(d) Boulet, P.; Buchs M.; Chermette, H.; Daul, C.; Gilardoni, F.; Rogemond, F.; Schläpfer, C. W.; Weber, J. J. Phys. Chem. A 2001, 105, 8991-8998.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 8991-8998
-
-
Boulet, P.1
Buchs, M.2
Chermette, H.3
Daul, C.4
Gilardoni, F.5
Rogemond, F.6
Schläpfer, C.W.7
Weber, J.8
-
46
-
-
0035854936
-
-
(e) Gonzalez Lebrero, M. C.; Scherlis, D. A.; Estiú, G. L.; Olabe, J. A.; Estrin, D. A. Inorg. Chem. 2001, 40, 4127-4133.
-
(2001)
Inorg. Chem.
, vol.40
, pp. 4127-4133
-
-
Gonzalez Lebrero, M.C.1
Scherlis, D.A.2
Estiú, G.L.3
Olabe, J.A.4
Estrin, D.A.5
-
47
-
-
0035935088
-
-
(f) Wanner, M.; Scheiring, T.; Kaim, W.; Slep, L. D.; Baraldo, L. M.; Olabe, J. A.; Záliš, S.; Baerends, E. J. Inorg. Chem. 2001, 40, 5704-5707.
-
(2001)
Inorg. Chem.
, vol.40
, pp. 5704-5707
-
-
Wanner, M.1
Scheiring, T.2
Kaim, W.3
Slep, L.D.4
Baraldo, L.M.5
Olabe, J.A.6
Záliš, S.7
Baerends, E.J.8
-
48
-
-
0034729030
-
-
(g) Scherlis, D. A.; Cymeryng, C. B.; Estrin, D. A. Inorg. Chem. 2000, 39, 2352-2359.
-
(2000)
Inorg. Chem.
, vol.39
, pp. 2352-2359
-
-
Scherlis, D.A.1
Cymeryng, C.B.2
Estrin, D.A.3
-
49
-
-
0029168628
-
-
(h) Brown, C. A.; Pavlovsky, M. A.; Westre, T. E.; Zhang, Y.; Hedman, B.; Hodgson, K. O.; Solomon E. I. J. Am. Chem. Soc. 1995, 117, 715-732.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 715-732
-
-
Brown, C.A.1
Pavlovsky, M.A.2
Westre, T.E.3
Zhang, Y.4
Hedman, B.5
Hodgson, K.O.6
Solomon, E.I.7
-
50
-
-
0001635093
-
-
Allen, F. H.; Bellard, S.; Brice, M. D.; Cartwright, B. A.; Doubleday; A.; Higgs, H.; Hummelink, T.; Hummelink-Peters, B. G.; Kennard, O.; Motherwell, W. D. S.; Rodgers, J. R.; Watson, D. G. Acta Crystallogr. Sect. B 1979, 35, 2331-2339.
-
(1979)
Acta Crystallogr. Sect. B
, vol.35
, pp. 2331-2339
-
-
Allen, F.H.1
Bellard, S.2
Brice, M.D.3
Cartwright, B.A.4
Doubleday, A.5
Higgs, H.6
Hummelink, T.7
Hummelink-Peters, B.G.8
Kennard, O.9
Motherwell, W.D.S.10
Rodgers, J.R.11
Watson, D.G.12
-
52
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
54
-
-
4243539377
-
-
(b) Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165-169.
-
(1989)
Chem. Phys. Lett.
, vol.162
, pp. 165-169
-
-
Ahlrichs, R.1
Bär, M.2
Häser, M.3
Horn, H.4
Kölmel, C.5
-
56
-
-
33751157732
-
-
Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623-11627
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
57
-
-
0004133516
-
-
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.; 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. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.7; Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98, Revision A.7
-
-
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 Jr., J.A.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.G.52
Chen, W.53
Wong, M.W.54
Andres, J.L.55
Gonzalez, C.56
Head-Gordon, M.57
Replogle, E.S.58
Pople, J.A.59
more..
-
58
-
-
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
-
59
-
-
0347170005
-
-
(a) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257-2261
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
61
-
-
33645949559
-
-
(c) Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654-3665.
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 3654-3665
-
-
Francl, M.M.1
Pietro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
DeFrees, D.J.6
Pople, J.A.7
-
62
-
-
0001508425
-
-
(d) Rassolov, V.; Pople, J. A.; Ratner, M. A.; Windus, T. L. J. Chem. Phys. 1998, 109, 1223-1229.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 1223-1229
-
-
Rassolov, V.1
Pople, J.A.2
Ratner, M.A.3
Windus, T.L.4
-
63
-
-
85019709317
-
-
Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York
-
(e) Feller, D.; Davidson, E. R. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York, 1990; Vol. 1, pp 1-43.
-
(1990)
Reviews in Computational Chemistry
, vol.1
, pp. 1-43
-
-
Feller, D.1
Davidson, E.R.2
-
64
-
-
1642559173
-
-
(a) Chang, C. H.; Boone, A. J.; Bartlett, R. J.; Richards, N. G. J. Inorg. Chem. 2004, 43, 458-472.
-
(2004)
Inorg. Chem.
, vol.43
, pp. 458-472
-
-
Chang, C.H.1
Boone, A.J.2
Bartlett, R.J.3
Richards, N.G.J.4
-
65
-
-
0038394281
-
-
(b) Boone, A. J.; Chang, C. H.; Greene, S. N.; Herz, T.; Richards, N. G. J. Coord. Chem. Rev. 2003, 238-239, 291-314.
-
(2003)
Coord. Chem. Rev.
, vol.238-239
, pp. 291-314
-
-
Boone, A.J.1
Chang, C.H.2
Greene, S.N.3
Herz, T.4
Richards, N.G.J.5
-
69
-
-
0011083499
-
-
(a) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926.
-
(1988)
Chem. Rev.
, vol.88
, pp. 899-926
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
70
-
-
0000097150
-
-
Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F., III; Schreiner, P. R., Eds.; Wiley: Chichester
-
(b) Weinhold, F. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F., III; Schreiner, P. R., Eds.; Wiley: Chichester, 1998; pp 1792-1811.
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 1792-1811
-
-
Weinhold, F.1
-
71
-
-
0003915529
-
-
Theoretical Chemistry Institute, University of Wisconsin: Madison, WI
-
Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. NBO 5.0. Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2001.
-
(2001)
NBO 5.0
-
-
Glendening, E.D.1
Badenhoop, J.K.2
Reed, A.E.3
Carpenter, J.E.4
Bohmann, J.A.5
Morales, C.M.6
Weinhold, F.7
-
72
-
-
33847086509
-
-
(a) Zerner, M. C.; Loew, G. H.; Kirchner, R. F.; Mueller-Westerhoff, U. T. J. Am. Chem. Soc. 1980, 102, 589-599.
-
(1980)
J. Am. Chem. Soc.
, vol.102
, pp. 589-599
-
-
Zerner, M.C.1
Loew, G.H.2
Kirchner, R.F.3
Mueller-Westerhoff, U.T.4
-
75
-
-
0000474420
-
-
Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York
-
(d) Zerner, M. C. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York, 1991; Vol. 2, pp 313-365.
-
(1991)
Reviews in Computational Chemistry
, vol.2
, pp. 313-365
-
-
Zerner, M.C.1
-
76
-
-
7444234595
-
-
note
-
All INDO/S calculations were performed using in-house software packages at the Quantum Theory Project, University of Florida.
-
-
-
-
77
-
-
0000949359
-
-
(a) Bunce, N. J.; Ridley, J. E.; Zerner, M. C. Theor. Chim. Acta 1977, 45, 283-300.
-
(1977)
Theor. Chim. Acta
, vol.45
, pp. 283-300
-
-
Bunce, N.J.1
Ridley, J.E.2
Zerner, M.C.3
-
78
-
-
84987108791
-
-
(b) Loew, G. H.; Herman, Z. S.; Zerner, M. C. Int. J. Quantum Chem. 1980, 18, 481-492.
-
(1980)
Int. J. Quantum Chem.
, vol.18
, pp. 481-492
-
-
Loew, G.H.1
Herman, Z.S.2
Zerner, M.C.3
-
80
-
-
7444223262
-
-
note
-
The lack of including explicit overlap between orbitals located on different atoms in the INDO/S model has the effect at the SCF level of inappropriately lowering the energy of the σ MOs. Therefore, the inclusion of these MOs, and their virtual counterparts, in any subsequent CIS calculation does not necessarily give calculated spectra that are in better agreement with experiment. The best results are obtained with a "balanced" active space that models the character of the ground and excited states.29
-
-
-
-
82
-
-
84913549677
-
-
(b) Szafran, M.; Karelson, M. M.; Katritzky, A. R.; Koput, J.; Zerner, M. C. J. Comput. Chem. 1993, 14, 371-377.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 371-377
-
-
Szafran, M.1
Karelson, M.M.2
Katritzky, A.R.3
Koput, J.4
Zerner, M.C.5
-
84
-
-
0024737564
-
-
(a) Kotzian, M.; Rösch, N.; Schröder, H.; Zerner, M. C. J. Am. Chem. Soc. 1989, 111, 7687-7696.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 7687-7696
-
-
Kotzian, M.1
Rösch, N.2
Schröder, H.3
Zerner, M.C.4
-
86
-
-
0001122724
-
-
(c) Cory, M. G.; Stavrev, K. K.; Zerner, M. C. Int. J. Quantum Chem. 1997, 63, 781-795.
-
(1997)
Int. J. Quantum Chem.
, vol.63
, pp. 781-795
-
-
Cory, M.G.1
Stavrev, K.K.2
Zerner, M.C.3
-
88
-
-
1942456778
-
-
Serres, R. G.; Grapperhaus, C. A.; Bothe, E.; Bill, E.; Weyhermüller, T.; Neese, F.; Wieghardt, K. J. Am. Chem. Soc. 2004, 126, 5138-5153.
-
(2004)
J. Am. Chem. Soc.
, vol.126
, pp. 5138-5153
-
-
Serres, R.G.1
Grapperhaus, C.A.2
Bothe, E.3
Bill, E.4
Weyhermüller, T.5
Neese, F.6
Wieghardt, K.7
-
89
-
-
7444251931
-
-
note
-
We, and the NBO program authors.27 define a "lone pair", symbolized here by LP, to be a doubly occupied NBO that is not involved in bonding, i.e., a valence orbital that is localized to a single atomic center. In the case of complex 3, however, the maximum possible spin-orbital occupancy of an LP has a value of 1.0.25
-
-
-
-
90
-
-
0037454893
-
-
Buchs, M.; Daul, C. A.; Manoharan, P. T.; Schläpfer, C. W. Int. J. Quantum Chem. 2003, 91, 418-431.
-
(2003)
Int. J. Quantum Chem.
, vol.91
, pp. 418-431
-
-
Buchs, M.1
Daul, C.A.2
Manoharan, P.T.3
Schläpfer, C.W.4
-
94
-
-
1542378734
-
-
(a) Solomon, E. I.; Szilagyi, R. K.; DeBeer George, S.; Basumallick, L. Chem. Rev. 2004, 104, 419-458.
-
(2004)
Chem. Rev.
, vol.104
, pp. 419-458
-
-
Solomon, E.I.1
Szilagyi, R.K.2
DeBeer George, S.3
Basumallick, L.4
-
96
-
-
0037707298
-
-
For the failure of time-dependent DFT to model large π-systems, see also: (c) Parac, M.; Grimme, S. Chem. Phys. 2003, 292, 11-21.
-
(2003)
Chem. Phys.
, vol.292
, pp. 11-21
-
-
Parac, M.1
Grimme, S.2
-
97
-
-
2942587236
-
-
The problems of employing this method to compute spectra for transition-metal complexes are also alluded to in the following references: (d) Fouqueau, A.; Mer, S.; Casida, M.; Max, L.; Daku, L.; Hauser, A.; Neese, F. J. Chem. Phys. 2004, 120, 9473-9486.
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 9473-9486
-
-
Fouqueau, A.1
Mer, S.2
Casida, M.3
Max, L.4
Daku, L.5
Hauser, A.6
Neese, F.7
-
98
-
-
0344667545
-
-
(e) Neese, F. J. Chem. Phys. 2003, 119, 9428-9443.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 9428-9443
-
-
Neese, F.1
-
99
-
-
7444226094
-
-
CAChe Group, Fujitsu America, Inc., Beaverton, OR
-
CAChe Group, Fujitsu America, Inc., Beaverton, OR (www.cachesoft-ware. com).
-
-
-
-
100
-
-
1642356745
-
-
Theoretical Chemistry Institute, University of Wisconsin: Madison, WI
-
Wendt, M.; Weinhold, F. NBOView 1.0. Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2001.
-
(2001)
NBOView 1.0
-
-
Wendt, M.1
Weinhold, F.2
|