Ab Initio Path Integral Molecular Dynamics Study of the Nuclear Quantum Effect on Out-of-Plane Ring Deformation of Hydrogen Maleate Anion

2013 ◽  
Vol 10 (1) ◽  
pp. 153-163 ◽  
Author(s):  
Yukio Kawashima ◽  
Masanori Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Path Integral ◽  
Quantum Effect ◽  
Out Of Plane ◽  
Ring Deformation

scholarly journals Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

2014 ◽  
Vol 16 (42) ◽  
pp. 23026-23037 ◽  
Author(s):  
Piotr Durlak ◽  
Zdzisław Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Path Integral ◽  
Molecular Crystal ◽  
Short Hydrogen Bond ◽  
Deuterated Analogue ◽  
Dynamics Simulations ◽  
Intramolecular Hydrogen

The dynamics of the intramolecular short hydrogen bond in the molecular crystal of benzoylacetone and its deuterated analogue are investigated using ab initio molecular dynamics simulations.

Ab initio path integral molecular dynamics: Basic ideas

1996 ◽  
Vol 104 (11) ◽  
pp. 4077-4082 ◽  
Author(s):  
Dominik Marx ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Path Integral ◽  
Basic Ideas
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