scholarly journals A van der Waals Inclusive Density Functional Theory Study of the Nature of Bonding for Thiophene Adsorption on Ni(100) and Cu(100) Surfaces

2017 ◽  
Vol 121 (11) ◽  
pp. 6090-6103 ◽  
Author(s):  
Walter Malone ◽  
Handan Yildirim ◽  
Jeronimo Matos ◽  
Abdelkader Kara
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Inclusive Density

scholarly journals Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

2017 ◽  
Vol 19 (15) ◽  
pp. 10133-10139 ◽  
Author(s):  
Ariel Lozano ◽  
Bruno Escribano ◽  
Elena Akhmatskaya ◽  
Javier Carrasco
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Electroactive Materials ◽  
Computational Screening ◽  
Inclusive Density ◽  
Selection Of

This work provides solid guidance for the selection of accurate and robust vdW-inclusive methods for high-throughput computational screening of layered electroactive materials.

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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