A fragment molecular-orbital–multicomponent molecular-orbital method for analyzing H∕D isotope effects in large molecules

2006 ◽  
Vol 124 (1) ◽  
pp. 014112 ◽  
Author(s):  
Takayoshi Ishimoto ◽  
Masanori Tachikawa ◽  
Umpei Nagashima
Keyword(s):  
Molecular Orbital ◽  
Isotope Effects ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Large Molecules ◽  
Fragment Molecular Orbital

Fragment molecular orbital method: an approximate computational method for large molecules

1999 ◽  
Vol 313 (3-4) ◽  
pp. 701-706 ◽  
Author(s):  
Kazuo Kitaura ◽  
Eiji Ikeo ◽  
Toshio Asada ◽  
Tatsuya Nakano ◽  
Masami Uebayasi
Keyword(s):  
Molecular Orbital ◽  
Computational Method ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
Large Molecules ◽  
Fragment Molecular Orbital

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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