Finding the Pattern in the Space of ab initio and DFT Theoretical Descriptions: A Pattern Recognition and Metric Space Approach Based on the Electric Response Properties of the Open and Ring Isomers of XO[sub 2] (X = O,S)

2009 ◽  
Author(s):  
Demetrios Xenides ◽  
George Maroulis ◽  
Theodore E. Simos
Keyword(s):  
Pattern Recognition ◽  
Ab Initio ◽  
Metric Space ◽  
Electric Response ◽  
Response Properties ◽  
Ab Initio And Dft ◽  
Space Approach

Ab initio structure determination of cytochrome c6 by combined reciprocal space-real space approach

2003 ◽  
Vol 218 (1) ◽  
Author(s):  
K. Chowdhury ◽  
S. Ghosh ◽  
M. Mukherjee
Keyword(s):  
Cytochrome C ◽  
Ab Initio ◽  
Structure Determination ◽  
Direct Method ◽  
Real Space ◽  
Reciprocal Space ◽  
Cytochrome C6 ◽  
Ab Initio Structure ◽  
Space Approach

AbstractThe direct method program SAYTAN has been applied successfully to redetermine the structure of cytochrome c

Ab initio and DFT investigations on the stereochemistry of ring opening of episulfides

2006 ◽  
Vol 763 (1-3) ◽  
pp. 1-5 ◽  
Author(s):  
Anbarasan Kalaiselvan ◽  
Ponnambalam Venuvanalingam
Keyword(s):  
Ab Initio ◽  
Ring Opening ◽  
Ab Initio And Dft

Ab initio and DFT studies on tautomerism of indazole in gaseous and aqueous phases

2004 ◽  
Vol 686 (1-3) ◽  
pp. 83-89 ◽  
Author(s):  
K. Anandan ◽  
P. Kolandaivel ◽  
R. Kumaresan
Keyword(s):  
Ab Initio ◽  
Dft Studies ◽  
Ab Initio And Dft

Ab initio and DFT theory studies of interaction of thymine with formaldehyde

2008 ◽  
Vol 19 (5) ◽  
pp. 843-847 ◽  
Author(s):  
Cheng Yang ◽  
Haijun Wang
Keyword(s):  
Ab Initio ◽  
Dft Theory ◽  
Ab Initio And Dft
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