Proton momentum distribution in water: an open path integral molecular dynamics study

2007 ◽  
Vol 126 (23) ◽  
pp. 234504 ◽  
Author(s):  
Joseph A. Morrone ◽  
Varadharajan Srinivasan ◽  
Daniel Sebastiani ◽  
Roberto Car
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
Momentum Distribution ◽  
Proton Momentum ◽  
Open Path

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.

Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics

2014 ◽  
Vol 135 ◽  
pp. 203-216 ◽  
Author(s):  
Carlos Pinilla ◽  
Marc Blanchard ◽  
Etienne Balan ◽  
Guillaume Ferlat ◽  
Rodolphe Vuilleumier ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
O Isotopes ◽  
Equilibrium Fractionation

scholarly journals Proton Momentum Distribution of Liquid Water from Room Temperature to the Supercritical Phase

2008 ◽  
Vol 100 (17) ◽  
Author(s):  
C. Pantalei ◽  
A. Pietropaolo ◽  
R. Senesi ◽  
S. Imberti ◽  
C. Andreani ◽  
...  
Keyword(s):  
Momentum Distribution ◽  
Liquid Water ◽  
Room Temperature ◽  
Proton Momentum ◽  
Supercritical Phase
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