Theory of chemical bonds in metalloenzymes. XVII. Symmetry breaking in manganese cluster structures and chameleonic mechanisms for the OO bond formation of water splitting reaction

2011 ◽  
Vol 112 (1) ◽  
pp. 121-135 ◽  
Author(s):  
Toru Saito ◽  
Mitsuo Shoji ◽  
Keita Kanda ◽  
Hiroshi Isobe ◽  
Shusuke Yamanaka ◽  
...  
Keyword(s):  
Symmetry Breaking ◽  
Water Splitting ◽  
Bond Formation ◽  
Chemical Bonds ◽  
Manganese Cluster ◽  
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

Angular-Resolved Vleed from O-Cu(001): Valence Bands, Chemical Bonds, Potential Barrier, and Energy States

1997 ◽  
Vol 11 (25) ◽  
pp. 3073-3091 ◽  
Author(s):  
Chang Q Sun
Keyword(s):  
Fine Structure ◽  
Work Function ◽  
Potential Barrier ◽  
Bond Formation ◽  
Chemical Bonds ◽  
Bond Forming ◽  
Comprehensive Information ◽  
New Models ◽  
Energy States ◽  
Valence Bands

It is shown that the VLEED, furnished with appropriate modelling approaches, is able to reveal comprehensive information about the details of a surface. Constructing Brillouin zones from the critical positions on the angular-resolved VLEED spectra yields information about valence bands and in-plane reconstruction of the O-Cu(001) surface. Decoding the fine-structure features with new models [J. Phys. Chem. Solids58 903 (1997) and J. Phys.: Condens. Matt., C9, 5823 (1997)] rewards us with consistent understanding of the bond formation and its consequences. It is interpreted that the bond forming results in the dislocation of surface atoms, the variation of energy states, the nonuniformity and anisotropy of the potential barrier, and the reduction in both work function and inner potential of the surface.

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
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