Hydrocarbon Adsorption on Carbonate Mineral Surfaces: A First-Principles Study with van der Waals Interactions

2012 ◽  
Vol 116 (46) ◽  
pp. 24538-24548 ◽  
Author(s):  
Vagner A. Rigo ◽  
Cigdem O. Metin ◽  
Quoc P. Nguyen ◽  
Caetano R. Miranda
Keyword(s):  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Carbonate Mineral ◽  
Mineral Surfaces ◽  
Hydrocarbon Adsorption ◽  
First Principles Study

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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