The effect of hydrogen bonding on structural parameters ii. an ab initio study of the monohydrated formamide molecule

1975 ◽  
Vol 26 (2) ◽  
pp. 375-385 ◽  
Author(s):  
Tor Ottersen ◽  
Harald H. Jensen
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study

Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study

2009 ◽  
Vol 609 ◽  
pp. 239-242
Author(s):  
A.E. Merad ◽  
M.B. Kanoun
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Full Relaxation ◽  
Relaxation Procedure ◽  
Ternary Carbides

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and π–π interactions

2011 ◽  
Vol 975 (1-3) ◽  
pp. 106-110 ◽  
Author(s):  
Carolina Estarellas ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Pere M. Deyà
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Π Interactions

Large Changes of Static Electric Properties Induced by Hydrogen Bonding: An ab Initio Study of Linear HCN Oligomers

2011 ◽  
Vol 115 (18) ◽  
pp. 4691-4700 ◽  
Author(s):  
Robert W. Góra ◽  
Robert Zaleśny ◽  
Agnieszka Zawada ◽  
Wojciech Bartkowiak ◽  
Bartłomiej Skwara ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Electric Properties ◽  
Ab Initio Study ◽  
Hcn Oligomers
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