Ab-initio and density functional study of l- and d-forms of alanine and serine in gas phase and bulk aqueous medium

2007 ◽  
Vol 66 (4-5) ◽  
pp. 909-918 ◽  
Author(s):  
D.M. Upadhyay ◽  
Amareshwar Kumar Rai ◽  
D.K. Rai ◽  
A.N. Singh ◽  
Anup Kumar
Keyword(s):  
Ab Initio ◽  
Aqueous Medium ◽  
Gas Phase ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Predicting the conformations of carvedilol based on its pharmacophore fragments: a gas phase and solvation ab initio and density functional study

2003 ◽  
Vol 666-667 ◽  
pp. 537-545 ◽  
Author(s):  
David R.P Almeida ◽  
Donna M Gasparro ◽  
Luca F Pisterzi ◽  
Jason R Juhasz ◽  
Ferenc Fülöp ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Ab-initio density functional study of defect-free and defective CdO

2005 ◽  
Vol 2 (10) ◽  
pp. 3548-3551 ◽  
Author(s):  
R. Ferro ◽  
J. A. Rodríguez ◽  
M. Verstraete ◽  
V. Solomko ◽  
P. Bertrand
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study
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