Dissociative adsorption of H2 molecules on steric graphene surface: Ab initio MD study based on DFT

2012 ◽  
Vol 994 ◽  
pp. 54-64 ◽  
Author(s):  
Kentaro Doi ◽  
Ikumi Onishi ◽  
Satoyuki Kawano
Keyword(s):  
Ab Initio ◽  
Dissociative Adsorption ◽  
Graphene Surface ◽  
Ab Initio Md

scholarly journals Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

2014 ◽  
Vol 16 (32) ◽  
pp. 17196-17205 ◽  
Author(s):  
Siv G. Aalbergsjø ◽  
Ewald Pauwels ◽  
Andy Van Yperen-De Deyne ◽  
Veronique Van Speybroeck ◽  
Einar Sagstuen
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Md Simulations ◽  
Radical Species ◽  
Automated Generation ◽  
Ab Initio Md

Stabilization of radical products is connected to charge transfer along hydrogen bonds.

The multiple dissociation constants of glutathione disulfide: interpreting experimental pH-titration curves with ab initio MD simulations

2019 ◽  
Vol 21 (18) ◽  
pp. 9212-9217 ◽  
Author(s):  
Vaishali Arunachalam ◽  
Anil Kumar Tummanapelli ◽  
Sukumaran Vasudevan
Keyword(s):  
Complex Systems ◽  
Ab Initio ◽  
Dissociation Constants ◽  
Md Simulations ◽  
Glutathione Disulfide ◽  
Ph Titration ◽  
Titration Curves ◽  
Ab Initio Md

Dissociation constants calculated from ab initio MD simulations can aid the interpretation of the pH-titration curves of complex systems.

Effect of water on gas explosions: combined ReaxFF and ab initio MD calculations

RSC Advances ◽  
2014 ◽  
Vol 4 (66) ◽  
pp. 35048 ◽  
Author(s):  
Zheng-Hua He ◽  
Xi-Bo Li ◽  
Wen-Jun Zhu ◽  
Li-Min Liu ◽  
Guang-Fu Ji
Keyword(s):  
Ab Initio ◽  
Effect Of Water ◽  
Gas Explosions ◽  
Ab Initio Md

Hydrogen capability of bimetallic boron cycles: A DFT and ab initio MD study

2019 ◽  
Vol 44 (13) ◽  
pp. 6763-6772 ◽  
Author(s):  
Jiguang Du ◽  
Xiyuan Sun ◽  
Gang Jiang ◽  
Chuanyu Zhang
Keyword(s):  
Ab Initio ◽  
Ab Initio Md

scholarly journals Trimethyl-phosphite dissociative adsorption on iron by combined first-principle calculations and XPS experiments

RSC Advances ◽  
2015 ◽  
Vol 5 (122) ◽  
pp. 101162-101168 ◽  
Author(s):  
M. C. Righi ◽  
S. Loehlé ◽  
M. I. de Barros Bouchet ◽  
D. Philippon ◽  
J. M. Martin
Keyword(s):  
Ab Initio ◽  
Dissociative Adsorption ◽  
Trimethyl Phosphite ◽  
First Principle ◽  
First Principle Calculations

The reaction of trimethyl-phosphite, TMPi, with a clean Fe(110) surface has been investigated by ab initio calculations.

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