Hydrogen bonds and (hyper)polarizabilities in molecular crystals: an ab initio SCF study of urea

1991 ◽  
Vol 95 (17) ◽  
pp. 6525-6529 ◽  
Author(s):  
Juan Perez ◽  
Michel Dupuis
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Molecular Crystals

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

2016 ◽  
Vol 52 (9) ◽  
pp. 1820-1823 ◽  
Author(s):  
Alessandro Erba ◽  
Jefferson Maul ◽  
Bartolomeo Civalleri
Keyword(s):  
Thermal Properties ◽  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Theoretical Framework

A multifaceted ab initio theoretical framework is presented for computing the thermal (structural, elastic, thermodynamic) properties of molecular crystals.

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

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

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.

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