Role of the van der Waals interactions on the bonding mechanism of pyridine on Cu(110) and Ag(110) surface: First-principles study

2008 ◽  
Vol 78 (4) ◽  
Author(s):  
N. Atodiresei ◽  
V. Caciuc ◽  
J.-H. Franke ◽  
S. Blügel
Keyword(s):  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Bonding Mechanism ◽  
First Principles Study

The Key Role of van der Waals Interactions in MPc/Au(111) (M = Co, Fe, H2) Systems Based on First-Principles Calculations

2014 ◽  
Vol 118 (48) ◽  
pp. 27843-27849 ◽  
Author(s):  
Shaoyuan Li ◽  
Jialei Hao ◽  
Feifei Li ◽  
Ziping Niu ◽  
Zhenpeng Hu ◽  
...  
Keyword(s):  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
First Principles Calculations

scholarly journals Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite–titanium biocomposite: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (62) ◽  
pp. 37800-37805
Author(s):  
Irina Yu. Grubova ◽  
Maria A. Surmeneva ◽  
Roman A. Surmenev ◽  
Erik C. Neyts
Keyword(s):  
Adhesion Strength ◽  
Significant Role ◽  
First Principles ◽  
Bonding Strength ◽  
Van Der Waals ◽  
Molecular Simulations ◽  
Van Der Waals Interactions ◽  
Hydroxyapatite Coating ◽  
Dispersion Interactions ◽  
First Principles Study

Dispersion interactions play a significant role in altering the bonding strength of the hydroxyapatite coating to the substrate, and such interactions is critical in molecular simulations.

First-principles study on photoelectric and transport properties of CsXBr3 (X = Ge, Sn) and blue phosphorus van der Waals heterojunctions

2021 ◽  
Vol 129 (3) ◽  
pp. 035302
Author(s):  
Mengli Yao ◽  
Xiaojiao Zhang ◽  
Tian Wu ◽  
Biao Liu ◽  
Mingjun Li ◽  
...  
Keyword(s):  
Transport Properties ◽  
First Principles ◽  
Van Der Waals ◽  
First Principles Study
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