Prediction of the Molecular Structure, Internal Rotational Barriers and Vibrational Frequencies of Formamide by Non-local Density Functional Theory

1998 ◽  
pp. 1-1 ◽  
Author(s):  
Frank U. Axe ◽  
Venkatesan Renugopalakrishnan ◽  
Arnold T. Hagler
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Vibrational Frequencies ◽  
Functional Theory ◽  
Local Density Functional Theory ◽  
Non Local ◽  
Local Density Functional ◽  
Internal Rotational Barriers

A 3D non-local density functional theory for any pore geometry

2020 ◽  
Vol 118 (9-10) ◽  
pp. e1767308 ◽  
Author(s):  
Thomas Bernet ◽  
Manuel M. Piñeiro ◽  
Frédéric Plantier ◽  
Christelle Miqueu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Pore Geometry ◽  
Functional Theory ◽  
Local Density Functional Theory ◽  
Non Local ◽  
Local Density Functional
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