Density functional theory calculations of hydrogen bonding energies of drug molecules

2006 ◽  
Vol 776 (1-3) ◽  
pp. 61-68 ◽  
Author(s):  
Laban Bondesson ◽  
Kurt V. Mikkelsen ◽  
Yi Luo ◽  
Per Garberg ◽  
Hans Ågren
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
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Vol 40 (9) ◽  
pp. 1110-1116 ◽  
Author(s):  
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Nur Aiman Fadel ◽  
Luigi Brambilla ◽  
Mirella Del Zoppo ◽  
Chiara Castiglioni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Vibrational Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Influence of Hydrogen Bonding on the Structure of the (001) Corundum–Water Interface. Density Functional Theory Calculations and Monte Carlo Simulations

Langmuir ◽  
2014 ◽  
Vol 30 (10) ◽  
pp. 2722-2728 ◽  
Author(s):  
Jiří Janeček ◽  
Roland R. Netz ◽  
Mathias Flörsheimer ◽  
Reinhardt Klenze ◽  
Bernd Schimmelpfennig ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Hydrogen Bonding ◽  
Monte Carlo Simulations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Interface ◽  
Functional Theory
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