scholarly journals A density functional theory study of frequency‐dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules

1995 ◽  
Vol 103 (21) ◽  
pp. 9347-9354 ◽  
Author(s):  
S. J. A. van Gisbergen ◽  
J. G. Snijders ◽  
E. J. Baerends
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Polyatomic Molecules ◽  
Density Functional Theory Study ◽  
Dispersion Coefficients ◽  
Functional Theory ◽  
Frequency Dependent

scholarly journals Vacancy patterning and patterning vacancies: controlled self-assembly of fullerenes on metal surfaces

Nanoscale ◽  
2014 ◽  
Vol 6 (18) ◽  
pp. 10850-10858 ◽  
Author(s):  
Alexander Kaiser ◽  
Francesc Viñes ◽  
Francesc Illas ◽  
Marcel Ritter ◽  
Frank Hagelberg ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Metal Surface ◽  
Self Assembly ◽  
Metal Surfaces ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Anchor Points

A density functional theory study accounting for van der Waals interactions reveals the potential of either using metal surface vacancies as anchor points for the design of 2D patterns of adsorbate molecules or vice versa using adsorbate monolayers to design vacancy patterns.

Adsorption and oxidation of SO2 by graphene oxides: A van der Waals density functional theory study

2015 ◽  
Vol 324 ◽  
pp. 61-67 ◽  
Author(s):  
Huijuan Zhang ◽  
Wanglai Cen ◽  
Jie Liu ◽  
Jiaxiu Guo ◽  
Huaqiang Yin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Study ◽  
Graphene Oxides ◽  
Functional Theory
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