-
1
-
-
0040070502
-
-
Yachandra, V. K.; Sauer, K.; Klein, M. P. Chem. Rev. 1996, 96, 2927-2950
-
(1996)
Chem. Rev.
, vol.96
, pp. 2927-2950
-
-
Yachandra, V.K.1
Sauer, K.2
Klein, M.P.3
-
2
-
-
33750696356
-
-
Yano, J.; Kern, J.; Sauer, K.; Latimer, M. J.; Pushkar, Y.; Biesiandka, J.; Loll, B.; Saenger, W.; Messinger, J.; Zouni, A.; Yachandra, V. K. Science 2006, 314, 821-825
-
(2006)
Science
, vol.314
, pp. 821-825
-
-
Yano, J.1
Kern, J.2
Sauer, K.3
Latimer, M.J.4
Pushkar, Y.5
Biesiandka, J.6
Loll, B.7
Saenger, W.8
Messinger, J.9
Zouni, A.10
Yachandra, V.K.11
-
3
-
-
0034727679
-
-
Chu, H.-A.; Sackett, H.; Babcock, G. T. Biochemistry 2000, 39, 14371-14376
-
(2000)
Biochemistry
, vol.39
, pp. 14371-14376
-
-
Chu, H.-A.1
Sackett, H.2
Babcock, G.T.3
-
4
-
-
85028099698
-
-
Umena, Y.; Kawakami, K.; Kamiya, N.; Shen, J.-R. Nature 2011, 473, 55-60
-
(2011)
Nature
, vol.473
, pp. 55-60
-
-
Umena, Y.1
Kawakami, K.2
Kamiya, N.3
Shen, J.-R.4
-
5
-
-
79957982039
-
-
Kawakami, K.; Umena, Y.; Kamiya, N.; Shen, J.-R. J. Photochem. Photobiol. B 2011, 104, 9-18
-
(2011)
J. Photochem. Photobiol. B
, vol.104
, pp. 9-18
-
-
Kawakami, K.1
Umena, Y.2
Kamiya, N.3
Shen, J.-R.4
-
6
-
-
0033525908
-
-
Limburg, J.; Vrettos, J. S.; Liable-Sands, L. M.; Rheingold, A. L.; Crabtree, R. H.; Brudvig, G. W. Science 1999, 283, 1524-1527
-
(1999)
Science
, vol.283
, pp. 1524-1527
-
-
Limburg, J.1
Vrettos, J.S.2
Liable-Sands, L.M.3
Rheingold, A.L.4
Crabtree, R.H.5
Brudvig, G.W.6
-
7
-
-
0035941496
-
-
Limburg, J.; Vrettos, J. S.; Chen, H.; de Paula, J. C.; Crabtree, R. H.; Brudvig, G. W. J. Am. Chem. Soc. 2001, 123, 423-430
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 423-430
-
-
Limburg, J.1
Vrettos, J.S.2
Chen, H.3
De Paula, J.C.4
Crabtree, R.H.5
Brudvig, G.W.6
-
8
-
-
33846440504
-
-
Chen, H.; Tagore, R.; Olack, G.; Vrettos, J. S.; Wen, T.-S.; Penner-Hahn, J.; Crabtree, R. H.; Brudvig, G. W. Inorg. Chem. 2007, 46, 34-43
-
(2007)
Inorg. Chem.
, vol.46
, pp. 34-43
-
-
Chen, H.1
Tagore, R.2
Olack, G.3
Vrettos, J.S.4
Wen, T.-S.5
Penner-Hahn, J.6
Crabtree, R.H.7
Brudvig, G.W.8
-
10
-
-
27544457271
-
-
Poulsen, A. K.; Rompel, A.; Mckenzie, C. J. Angew. Chem., Int. Ed. 2005, 44, 6916-6920
-
(2005)
Angew. Chem., Int. Ed.
, vol.44
, pp. 6916-6920
-
-
Poulsen, A.K.1
Rompel, A.2
McKenzie, C.J.3
-
11
-
-
0001250207
-
-
Gelasco, A.; Bensiek, S.; Pecoraro, V. L. Inorg. Chem. 1998, 37, 3301-3309
-
(1998)
Inorg. Chem.
, vol.37
, pp. 3301-3309
-
-
Gelasco, A.1
Bensiek, S.2
Pecoraro, V.L.3
-
12
-
-
0034715473
-
-
Ruettinger, W.; Yagi, M.; Wolf, K.; Bernasek, S.; Dismukes, G. C. J. Am. Chem. Soc. 2000, 122, 10353-10357
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 10353-10357
-
-
Ruettinger, W.1
Yagi, M.2
Wolf, K.3
Bernasek, S.4
Dismukes, G.C.5
-
13
-
-
0347594057
-
-
Lundberg, M.; Blomberg, M. R. A.; Siegbahn, P. E. M. Inorg. Chem. 2004, 43, 264
-
(2004)
Inorg. Chem.
, vol.43
, pp. 264
-
-
Lundberg, M.1
Blomberg, M.R.A.2
Siegbahn, P.E.M.3
-
15
-
-
38049042644
-
-
Shimazaki, Y.; Nagano, T.; Takesue, H.; Ye, B.-H.; Tani, F.; Naruta, Y. Angew. Chem., Int. Ed. 2004, 43, 98-100
-
(2004)
Angew. Chem., Int. Ed.
, vol.43
, pp. 98-100
-
-
Shimazaki, Y.1
Nagano, T.2
Takesue, H.3
Ye, B.-H.4
Tani, F.5
Naruta, Y.6
-
18
-
-
79953276115
-
-
Sameera, W. M. C.; Mckenzie, C. J.; McGrady, J. E. Dalton Trans. 2011, 40, 3859-3870
-
(2011)
Dalton Trans.
, vol.40
, pp. 3859-3870
-
-
Sameera, W.M.C.1
McKenzie, C.J.2
McGrady, J.E.3
-
23
-
-
21344458504
-
-
Prigogine, I. Rice, S. A. Wiley-Interscience: New York
-
We assessed the optimization with a small basis set based on the energy differences between the equilibrium structures. The optimization with (LanL2TZf+6-311+G(d,p)) changes the energy differences by only about 1.0-3.0 kcal/mol compared to those with (LanL2DZ+6-31G(d)). The sufficiency of the optimization with a small basis set has also been pointed out in an early theoretical study: Siegbahn, P. E. M. In New Methods in Computational Quantum Mechanics, Adcances in Chemical Physics; Prigogine, I.; Rice, S. A., Eds.; Wiley-Interscience: New York, 1996; Vol. XCIII, pp 333-387.
-
(1996)
New Methods in Computational Quantum Mechanics, Adcances in Chemical Physics
, vol.93
, pp. 333-387
-
-
Siegbahn, P.E.M.1
-
24
-
-
50249098941
-
-
Roy, L. E.; Hay, P. J.; Richard, L. J. Chem. Theory Comput. 2008, 4, 1029-1031
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 1029-1031
-
-
Roy, L.E.1
Hay, P.J.2
Richard, L.3
-
25
-
-
0039209924
-
-
Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829-5835
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 5829-5835
-
-
Schäfer, A.1
Huber, C.2
Ahlrichs, R.3
-
30
-
-
84961980477
-
-
Tomashi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999-3093
-
(2005)
Chem. Rev.
, vol.105
, pp. 2999-3093
-
-
Tomashi, J.1
Mennucci, B.2
Cammi, R.3
-
31
-
-
68349100023
-
-
Pantazis, D. A.; Orio, M.; Petrenko, T.; Zein, S.; Lubitz, W.; Messinger, J.; Neese, F. Phys. Chem. Chem. Phys. 2009, 11, 6788-6798
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 6788-6798
-
-
Pantazis, D.A.1
Orio, M.2
Petrenko, T.3
Zein, S.4
Lubitz, W.5
Messinger, J.6
Neese, F.7
-
32
-
-
0029468278
-
-
Manchanda, R.; Grudvig, G. W.; Crabtree, R. H. Coord. Chem. Rev. 1995, 144, 1-38
-
(1995)
Coord. Chem. Rev.
, vol.144
, pp. 1-38
-
-
Manchanda, R.1
Grudvig, G.W.2
Crabtree, R.H.3
-
33
-
-
0000519349
-
-
Libby, E.; Folting, K.; Huffman, C. J.; Huffman, J. C.; Christou, G. Inorg. Chem. 1993, 32, 2549-2556
-
(1993)
Inorg. Chem.
, vol.32
, pp. 2549-2556
-
-
Libby, E.1
Folting, K.2
Huffman, C.J.3
Huffman, J.C.4
Christou, G.5
-
34
-
-
0001010804
-
-
Vacek, G.; Perry, J. K.; Langlois, J.-M. Chem. Phys. Lett. 1999, 310, 189-194
-
(1999)
Chem. Phys. Lett.
, vol.310
, pp. 189-194
-
-
Vacek, G.1
Perry, J.K.2
Langlois, J.-M.3
-
35
-
-
70450206724
-
-
revision A.02; Gaussian, Inc. Wallingford, CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery, Jr.J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, O.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
38
-
-
0034731184
-
-
He, T.-J.; Chen, D.-M.; Liu, F.-C.; Sheng, L.-S. Chem. Phys. Lett. 2000, 332, 545-552
-
(2000)
Chem. Phys. Lett.
, vol.332
, pp. 545-552
-
-
He, T.-J.1
Chen, D.-M.2
Liu, F.-C.3
Sheng, L.-S.4
-
39
-
-
0030464437
-
-
Bach, R. D.; Ayala, P. Y.; Schlegel, H. B. J. Am. Chem. Soc. 1998, 118, 12758-12765
-
(1998)
J. Am. Chem. Soc.
, vol.118
, pp. 12758-12765
-
-
Bach, R.D.1
Ayala, P.Y.2
Schlegel, H.B.3
-
42
-
-
77950477357
-
-
Cady, C. W.; Shinopoulos, K. E.; Crabtree, R. H.; Brudvig, G. W. Dalton Trans. 2010, 39, 3985-3989
-
(2010)
Dalton Trans.
, vol.39
, pp. 3985-3989
-
-
Cady, C.W.1
Shinopoulos, K.E.2
Crabtree, R.H.3
Brudvig, G.W.4
-
45
-
-
25844521508
-
-
Baffert, C.; Romain, S.; Richardot, A.; Lepretre, J.-C.; Lefebvre, B.; Dronzier, A.; Collmb, M.-N. J. Am. Chem. Soc. 2005, 127, 13694-13704
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 13694-13704
-
-
Baffert, C.1
Romain, S.2
Richardot, A.3
Lepretre, J.-C.4
Lefebvre, B.5
Dronzier, A.6
Collmb, M.-N.7
-
46
-
-
18744394619
-
-
Fu, Y.; Liu, L.; Yu, H.-Z.; Wang, Y.-M.; Guo, Q.-X. J. Am. Chem. Soc. 2005, 127, 7227-7234
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 7227-7234
-
-
Fu, Y.1
Liu, L.2
Yu, H.-Z.3
Wang, Y.-M.4
Guo, Q.-X.5
-
47
-
-
66349120487
-
-
Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378-6396
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 6378-6396
-
-
Marenich, A.V.1
Cramer, C.J.2
Truhlar, D.G.3
-
48
-
-
77955572173
-
-
Wang, T.; Brudvig, G. W.; Batista, V. S. J. Chem. Theory Comput. 2010, 6, 2395-2401
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 2395-2401
-
-
Wang, T.1
Brudvig, G.W.2
Batista, V.S.3
|