Reprint of “Theory of chemical bonds in metalloenzymes XVIII. Importance of mixed-valence configurations for Mn5O5, CaMn4O5 and Ca2Mn3O5 clusters revealed by UB3LYP computations. A bio-inspired strategy for artificial photosynthesis”

Polyhedron ◽  
2013 ◽  
Vol 66 ◽  
pp. 283-293
Author(s):  
K. Yamaguchi ◽  
Y. Kitagawa ◽  
H. Isobe ◽  
M. Shoji ◽  
S. Yamanaka ◽  
...  
Keyword(s):  
Artificial Photosynthesis ◽  
Mixed Valence ◽  
Chemical Bonds ◽  
Theory Of Chemical Bonds

Theory of chemical bonds in metalloenzymes II: Hybrid-DFT studies in iron-sulfur clusters

2005 ◽  
Vol 105 (6) ◽  
pp. 628-644 ◽  
Author(s):  
M. Shoji ◽  
K. Koizumi ◽  
Y. Kitagawa ◽  
S. Yamanaka ◽  
T. Kawakami ◽  
...  
Keyword(s):  
Chemical Bonds ◽  
Dft Studies ◽  
Iron Sulfur Clusters ◽  
Iron Sulfur ◽  
Theory Of Chemical Bonds

Theory of chemical bonds in metalloenzymes I: Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores

2004 ◽  
Vol 100 (6) ◽  
pp. 887-906 ◽  
Author(s):  
M. Shoji ◽  
Y. Nishiyama ◽  
Y. Maruno ◽  
K. Koizumi ◽  
Y. Kitagawa ◽  
...  
Keyword(s):  
Chemical Bonds ◽  
Dft Studies ◽  
Theory Of Chemical Bonds

Theory of chemical bonds in metalloenzymes IV: Hybrid-DFT study of Rieske-type [2Fe2S] clusters

2006 ◽  
Vol 107 (3) ◽  
pp. 609-627 ◽  
Author(s):  
Mitsuo Shoji ◽  
Kenichi Koizumi ◽  
Yasutaka Kitagawa ◽  
Shusuke Yamanaka ◽  
Mitsutaka Okumura ◽  
...  
Keyword(s):  
Dft Study ◽  
Chemical Bonds ◽  
Theory Of Chemical Bonds

Theory of chemical bonds in metalloenzymes XI: Full geometry optimization and vibration analysis of porphyrin iron-oxo species

2008 ◽  
Vol 108 (15) ◽  
pp. 2950-2965 ◽  
Author(s):  
Mitsuo Shoji ◽  
Hiroshi Isobe ◽  
Toru Saito ◽  
Yasutaka Kitagawa ◽  
Shusuke Yamanaka ◽  
...  
Keyword(s):  
Vibration Analysis ◽  
Geometry Optimization ◽  
Chemical Bonds ◽  
Full Geometry Optimization ◽  
Theory Of Chemical Bonds

Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing

2020 ◽  
Vol 118 (21-22) ◽  
pp. e1760388
Author(s):  
Koichi Miyagawa ◽  
Mitsuo Shoji ◽  
Hiroshi Isobe ◽  
Shusuke Yamanaka ◽  
Takashi Kawakami ◽  
...  
Keyword(s):  
Quantum Computing ◽  
Chemical Bonds ◽  
Spin Structures ◽  
Theory Of Chemical Bonds
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