A DFT and ab Initio Benchmarking Study of Metal−Alkane Interactions and the Activation of Carbon−Hydrogen Bonds

2010 ◽  
Vol 114 (4) ◽  
pp. 1843-1851 ◽  
Author(s):  
Charity Flener-Lovitt ◽  
David E. Woon ◽  
Thom H. Dunning ◽  
Gregory S. Girolami
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio ◽  
Carbon Hydrogen Bonds

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
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