scholarly journals Acceleration of Environmental Electrostatic Potential Using Cholesky Decomposition with Adaptive Metric (CDAM) for Fragment Molecular Orbital (FMO) Method

2021 ◽  
Vol 94 (1) ◽  
pp. 91-96
Author(s):  
Yoshio Okiyama ◽  
Tatsuya Nakano ◽  
Chiduru Watanabe ◽  
Kaori Fukuzawa ◽  
Yuto Komeiji ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Electrostatic Potential ◽  
Cholesky Decomposition ◽  
Fragment Molecular Orbital ◽  
Adaptive Metric

Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach

2010 ◽  
Vol 490 (1-3) ◽  
pp. 84-89 ◽  
Author(s):  
Yoshio Okiyama ◽  
Tatsuya Nakano ◽  
Katsumi Yamashita ◽  
Yuji Mochizuki ◽  
Naoki Taguchi ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Cholesky Decomposition ◽  
Molecular Orbital Calculations ◽  
Decomposition Approach ◽  
Fragment Molecular Orbital

Fragment molecular orbital method: use of approximate electrostatic potential

2002 ◽  
Vol 351 (5-6) ◽  
pp. 475-480 ◽  
Author(s):  
Tatsuya Nakano ◽  
Tsuguchika Kaminuma ◽  
Toshiyuki Sato ◽  
Kaori Fukuzawa ◽  
Yutaka Akiyama ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Electrostatic Potential ◽  
Orbital Method ◽  
Molecular Orbital Method ◽  
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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