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 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

DFT-based ab initio MD simulation of the ionic conduction in doped ZrO2 systems under epitaxial strain

2015 ◽  
Vol 17 (43) ◽  
pp. 29057-29063 ◽  
Author(s):  
M. Oka ◽  
H. Kamisaka ◽  
T. Fukumura ◽  
T. Hasegawa
Keyword(s):  
Ab Initio ◽  
Oxygen Vacancies ◽  
Md Simulation ◽  
Ionic Conduction ◽  
Oxygen Sublattice ◽  
Oxygen Ions ◽  
Epitaxial Strain ◽  
Ab Initio Md ◽  
Stable Structures

Valence distribution and trajectory of oxygen ions in calculated stable structures, which imply oxygen sublattice formation induced by strain and further deformation by oxygen vacancies.

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