Crucial Role of Solvent-Impacted Molecular Anionic Resonances in Controlling Protonation Modes in the Acetonitrile–Water Anionic Cluster Revealed by ab Initio Molecular Dynamics Simulations

2014 ◽  
Vol 118 (39) ◽  
pp. 9212-9219 ◽  
Author(s):  
Shoushan Wang ◽  
Jinxiang Liu ◽  
Changzhe Zhang ◽  
Li Guo ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Crucial Role ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Anionic Cluster ◽  
Role Of Solvent

Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations

2015 ◽  
Vol 17 (45) ◽  
pp. 30551-30559 ◽  
Author(s):  
Swagata Pahari ◽  
Sudip Roy
Keyword(s):  
Molecular Dynamics ◽  
Phosphoric Acid ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Proton Transport ◽  
Transport Mechanism ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

We have performed first principles molecular dynamics simulations to elucidate the mechanism and role of 1,2,3-triazole in proton transport while it is mixed with phosphoric acid (PA) and a phosphoric acid imidazole mixture.

scholarly journals Elucidating the Role of Tetraethylammonium in the Silicate Condensation Reaction from Ab Initio Molecular Dynamics Simulations

2020 ◽  
Vol 124 (45) ◽  
pp. 10210-10218
Author(s):  
Ngoc Lan Mai ◽  
Ha T. Do ◽  
Nguyen Hieu Hoang ◽  
Anh H. Nguyen ◽  
Khanh-Quang Tran ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Condensation Reaction ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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