Modeling of Hydrogen Bonds in Monohydrated 2,4-Dithiothymine:  An Ab Initio and AIM Study

2006 ◽  
Vol 110 (3) ◽  
pp. 1416-1422 ◽  
Author(s):  
Wendi He ◽  
Ying Xue ◽  
Hui Zhang ◽  
Anmin Tian ◽  
Ning-Bow Wong
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio

Unconventional F–H⋯π hydrogen bonds — ab initio and AIM study

2002 ◽  
Vol 605 (2-3) ◽  
pp. 235-240 ◽  
Author(s):  
Sławomir Wojtulewski ◽  
Sławomir J. Grabowski
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio

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

scholarly journals Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

2014 ◽  
Vol 16 (32) ◽  
pp. 17196-17205 ◽  
Author(s):  
Siv G. Aalbergsjø ◽  
Ewald Pauwels ◽  
Andy Van Yperen-De Deyne ◽  
Veronique Van Speybroeck ◽  
Einar Sagstuen
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Md Simulations ◽  
Radical Species ◽  
Automated Generation ◽  
Ab Initio Md

Stabilization of radical products is connected to charge transfer along hydrogen bonds.

Competition and conversion between pnicogen bonds and hydrogen bonds involving prototype organophosphorus compounds

2021 ◽  
Author(s):  
Xinyue Jing ◽  
Yanli Zeng ◽  
Xueying Zhang ◽  
Lingpeng Meng ◽  
Xiaoyan Li
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Organophosphorus Compounds ◽  
Pnicogen Bonds

Ab initio calculations have been performed to investigate the competition and conversion between the pnicogen bonds and hydrogen bonds in the complexes containing prototype organophosphorus compounds RPO2 (R = CH3...

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