Hole-transfer Mechanism in Hydrated DNA Duplexes: Direct Ab Initio Molecular Dynamics Simulation

2008 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Transfer Mechanism ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Dna Duplexes ◽  
Hole Transfer

Hole-transfer Mechanism in Hydrated DNA Duplexes: Direct Ab Initio Molecular Dynamics Simulation

2019 ◽  
Vol 16 (24) ◽  
pp. 53-64
Author(s):  
Hajime Wakabayashi ◽  
Yasuyuki Ishikawa ◽  
Takayuki Tsukamoto ◽  
Noriyuki Kurita
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Transfer Mechanism ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Dna Duplexes ◽  
Hole Transfer

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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