Investigation on the dissolution of Mn ions from LiMn2 O4 cathode in the application of lithium ion batteries: First principle molecular orbital method

2012 ◽  
Vol 113 (2) ◽  
pp. 148-154 ◽  
Author(s):  
Yongseon Kim ◽  
Jaehyuk Lim ◽  
Shinhoo Kang
Keyword(s):  
Lithium Ion Batteries ◽  
Molecular Orbital ◽  
Lithium Ion ◽  
Orbital Method ◽  
First Principle ◽  
Molecular Orbital Method

Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method

2015 ◽  
Vol 11 (7) ◽  
pp. 3053-3064 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Takeshi Nagata ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Chemical Reactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital

Extension of the fragment molecular orbital method to treat large open-shell systems in solution

2015 ◽  
Vol 635 ◽  
pp. 86-92 ◽  
Author(s):  
Hiroya Nakata ◽  
Dmitri G. Fedorov ◽  
Kazuo Kitaura ◽  
Shinichiro Nakamura
Keyword(s):  
Molecular Orbital ◽  
Open Shell ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital
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