scholarly journals Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets

2009 ◽  
Vol 74 (11) ◽  
pp. 4017-4023 ◽  
Author(s):  
Rupal Jain ◽  
Thomas Bally ◽  
Paul R. Rablen
Keyword(s):  
Density Functional ◽  
Organic Molecules ◽  
Chemical Shifts ◽  
Basis Sets ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Proton Chemical Shifts

Evaluation of some density functional methods for the estimation of hydrogen and carbon chemical shifts of phosphoramidates

2016 ◽  
Vol 1090 ◽  
pp. 218-224 ◽  
Author(s):  
Fabricio M. Oliveira ◽  
Luiz C.A. Barbosa ◽  
Sergio A. Fernandes ◽  
Mateus R. Lage ◽  
José Walkimar de M. Carneiro ◽  
...  
Keyword(s):  
Density Functional ◽  
Chemical Shifts ◽  
Density Functional Methods ◽  
Functional Methods

Structure and Polarizability of Small (GaAs)n Clusters (n= 2, 3, 4, 5, 6, and 8)

2006 ◽  
Vol 1 (1) ◽  
pp. 255-258 ◽  
Author(s):  
P. Karamanis ◽  
D. Begué ◽  
C. Pouchan
Keyword(s):  
Gallium Arsenide ◽  
Density Functional ◽  
Basis Set ◽  
Basis Sets ◽  
Large Core ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Potential Basis ◽  
Correlation Consistent ◽  
Pseudo Potential

Abstract: We studied the structure and polarizability of small stoichiometric gallium arsenide clusters (GaAs)n (n= 2, 3, 4, 5, 6 and 8) with conventional ab-initio and density functional methods relying on correlation consistent large-core relativistic pseudo potential basis set. Our results show that computations based on those basis sets yield reasonable results compared to all electron basis sets and the polarizability/atom of small gallium arsenide clusters up to the octamer, is predicted to be larger than the Clausius-Mosotti bulk value.

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