scholarly journals Ionic liquids from a fragmented perspective

2019 ◽  
Vol 21 (31) ◽  
pp. 16878-16888
Author(s):  
Justin A. Conrad ◽  
Shinae Kim ◽  
Mark S. Gordon
Keyword(s):  
Ionic Liquids ◽  
Molecular Orbital ◽  
Effective Fragment Potential ◽  
Fragment Molecular Orbital

The efficacy of using fragmentation methods, such as the effective fragment potential, the fragment molecular orbital and the effective fragment molecular orbital methods is discussed.

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

scholarly journals Molecular Interactions between Estrogen Receptor and Its Ligand Studied by the ab Initio Fragment Molecular Orbital Method

2006 ◽  
Vol 110 (47) ◽  
pp. 24276-24276 ◽  
Author(s):  
Kaori Fukuzawa ◽  
Yuji Mochizuki ◽  
Shigenori Tanaka ◽  
Kazuo Kitaura ◽  
Tatsuya Nakano
Keyword(s):  
Estrogen Receptor ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Interactions ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Fragment Molecular Orbital
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