Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics

2010 ◽  
Vol 133 (17) ◽  
pp. 174306 ◽  
Author(s):  
Brent Walker ◽  
Angelos Michaelides
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Bond Strength ◽  
Ab Initio ◽  
Path Integral ◽  
Direct Assessment ◽  
Hydrogen Bond Strength ◽  
Nuclear Effects

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 calculations of adsorbate hydrogen-bond strength: ammonia on Pt(111)

1996 ◽  
Vol 368 (1-3) ◽  
pp. 253-257 ◽  
Author(s):  
D.R. Jennison ◽  
P.A. Schultz ◽  
M.P. Sears
Keyword(s):  
Hydrogen Bond ◽  
Bond Strength ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hydrogen Bond Strength
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