Ab Initio Path Integral Simulations for the Fluoride Ion–Water Clusters: Competitive Nuclear Quantum Effect Between F––Water and Water–Water Hydrogen Bonds

2013 ◽  
Vol 117 (24) ◽  
pp. 5205-5210 ◽  
Author(s):  
Yukio Kawashima ◽  
Kimichi Suzuki ◽  
Masanori Tachikawa
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Path Integral ◽  
Water Clusters ◽  
Quantum Effect ◽  
Fluoride Ion ◽  
Water Hydrogen

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 QM/MM dynamics of anion–water hydrogen bonds in aqueous solution

2005 ◽  
Vol 403 (4-6) ◽  
pp. 314-319 ◽  
Author(s):  
Anan Tongraar ◽  
Bernd Michael Rode
Keyword(s):  
Aqueous Solution ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Water Hydrogen

Path integral molecular dynamic study of nuclear quantum effect on small chloride water clusters of Cl−(H2O)1–4

2013 ◽  
Vol 419 ◽  
pp. 229-236 ◽  
Author(s):  
Qi Wang ◽  
Kimichi Suzuki ◽  
Umpei Nagashima ◽  
Masanori Tachikawa ◽  
Shiwei Yan
Keyword(s):  
Molecular Dynamic ◽  
Path Integral ◽  
Water Clusters ◽  
Quantum Effect ◽  
Dynamic Study ◽  
Molecular Dynamic Study ◽  
Chloride Water

Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds

2016 ◽  
Vol 25 (1) ◽  
pp. 013104
Author(s):  
Yexin Feng ◽  
Ji Chen ◽  
Xin-Zheng Li ◽  
Enge Wang
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Path Integral ◽  
Quantum Nature
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