Simulation studies of liquid ammonia by classical ab initio, classical, and path-integral molecular dynamics

1999 ◽  
Vol 111 (3) ◽  
pp. 1096-1103 ◽  
Author(s):  
M. Diraison ◽  
G. J. Martyna ◽  
M. E. Tuckerman
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Path Integral ◽  
Liquid Ammonia ◽  
Simulation Studies

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

Gold(I) in Liquid Ammonia: Ab Initio QM/MM Molecular Dynamics Simulation

2004 ◽  
Vol 126 (32) ◽  
pp. 9934-9935 ◽  
Author(s):  
Ria Armunanto ◽  
Christian F. Schwenk ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Liquid Ammonia ◽  
Dynamics Simulation

Ab initio molecular dynamics study of crystal hydrates of HCl including path integral results

1997 ◽  
Vol 106 ◽  
pp. 273-289 ◽  
Author(s):  
Tycho von Rosenvinge ◽  
Mark E. Tuckerman ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Path Integral ◽  
Ab Initio Molecular Dynamics
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