Investigations of the Very Short Hydrogen Bond in the Crystal of Nitromalonamide via Car–Parrinello and Path Integral Molecular Dynamics

2013 ◽  
Vol 117 (18) ◽  
pp. 5430-5440 ◽  
Author(s):  
Piotr Durlak ◽  
Krzysztof Mierzwicki ◽  
Zdzisław Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Path Integral ◽  
Short Hydrogen Bond

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.

scholarly journals Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the chloroacetic acid dimer system

2007 ◽  
Vol 127 (6) ◽  
pp. 064304 ◽  
Author(s):  
Piotr Durlak ◽  
Carole A. Morrison ◽  
Derek S. Middlemiss ◽  
Zdzislaw Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Path Integral ◽  
Chloroacetic Acid
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