Determination of pK a for substituted benzoic acids in mixed solvent using density functional theory and QSPR

2011 ◽  
Vol 112 (3) ◽  
pp. 683-694 ◽  
Author(s):  
Samir A. Senior ◽  
Ahmed M. Nassar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mixed Solvent ◽  
Benzoic Acids ◽  
Functional Theory ◽  
Substituted Benzoic Acids

Theoretical determination of the structures of CaSiO3 perovskites

2006 ◽  
Vol 62 (6) ◽  
pp. 1025-1030 ◽  
Author(s):  
Razvan Caracas ◽  
Renata M. Wentzcovitch
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Determination ◽  
Functional Theory ◽  
Starting Point ◽  
Atomic Coordinates ◽  
The Ideal

Density functional theory is used to determine the possible crystal structure of the CaSiO3 perovskites and their evolution under pressure. The ideal cubic perovskite is considered as a starting point for studying several possible lower-symmetry distorted structures. The theoretical lattice parameters and the atomic coordinates for all the structures are determined, and the results are discussed with respect to experimental data.

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