Characterizing and Contrasting Structural Proton Transport Mechanisms in Azole Hydrogen Bond Networks Using Ab Initio Molecular Dynamics

The proton transport mechanism in superprotonic phases of solid acids is a subject of experimental and theoretical studies for a number of years. Despite this, details of the mechanism still...

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Ab initio molecular dynamics studies on the transport mechanisms of oxygen atoms in the adiabatic reaction of Al/CuO nanothermite

Chemical Physics Letters ◽

10.1016/j.cplett.2020.137278 ◽

2020 ◽

Vol 745 ◽

pp. 137278

Author(s):

Guolin Xiong ◽

Chunhong Yang ◽

Shenghua Feng ◽

Weihua Zhu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Transport Mechanisms ◽

Oxygen Atoms

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Comparison of the Hydrogen Bond Interaction Dynamics in the Guanine and Cytosine Crystals: Ab Initio Molecular Dynamics and Spectroscopic Study

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b09655 ◽

2019 ◽

Vol 123 (50) ◽

pp. 10757-10763 ◽

Cited By ~ 1

Author(s):

Mateusz Z. Brela ◽

Oskar Klimas ◽

Ewa Surmiak ◽

Marek Boczar ◽

Takahito Nakajima ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Spectroscopic Study ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Hydrogen Bond Interaction ◽

Interaction Dynamics ◽

Bond Interaction

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On the Mechanism of Proton Transport in Model Perfluorosulfonic Acid Systems: Ab Initio Molecular Dynamics Simulations

ECS Meeting Abstracts ◽

10.1149/ma2009-02/10/1007 ◽

2009 ◽

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Proton Transport ◽

Ab Initio Molecular Dynamics ◽

Perfluorosulfonic Acid ◽

Dynamics Simulations

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Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network

Journal of Chemical Theory and Computation ◽

10.1021/ct4005307 ◽

2013 ◽

Vol 9 (9) ◽

pp. 4124-4130 ◽

Cited By ~ 58

Author(s):

Quan Wan ◽

Leonardo Spanu ◽

Giulia A. Galli ◽

François Gygi

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Ab Initio ◽

Raman Spectra ◽

Liquid Water ◽

Ab Initio Molecular Dynamics ◽

Hydrogen Bond Network ◽

Charge Fluctuations ◽

Bond Network

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A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From ab initio Molecular Dynamics

Frontiers in Molecular Biosciences ◽

10.3389/fmolb.2020.569990 ◽

2020 ◽

Vol 7 ◽

Author(s):

Federico Coppola ◽

Fulvio Perrella ◽

Alessio Petrone ◽

Greta Donati ◽

Nadia Rega

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Green Fluorescent Protein ◽

Ab Initio ◽

Fluorescent Protein ◽

Ab Initio Molecular Dynamics ◽

Green Fluorescent ◽

Hydrogen Bond Dynamics

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Bifurcated Hydrogen Bond in Lithium Nitrate Trihydrate Probed by ab Initio Molecular Dynamics

The Journal of Physical Chemistry A ◽

10.1021/jp2120115 ◽

2012 ◽

Vol 116 (9) ◽

pp. 2147-2153 ◽

Cited By ~ 11

Author(s):

Francesco Muniz-Miranda ◽

Marco Pagliai ◽

Gianni Cardini ◽

Roberto Righini

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Ab Initio ◽

Ab Initio Molecular Dynamics ◽

Lithium Nitrate ◽

Nitrate Trihydrate ◽

Bifurcated Hydrogen Bond

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On the Mechanism of Proton Transport in Model Perfluorosulfonic Acid Systems: Ab Initio Molecular Dynamics Simulations

ECS Transactions ◽

10.1149/1.3210664 ◽

2019 ◽

Vol 25 (1) ◽

pp. 1109-1114

Author(s):

Bradley Habenicht ◽

Stephen J. Paddison

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Proton Transport ◽

Ab Initio Molecular Dynamics ◽

Perfluorosulfonic Acid ◽

Dynamics Simulations

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

Physical Chemistry Chemical Physics ◽

10.1039/c5cp05735c ◽

2015 ◽

Vol 17 (45) ◽

pp. 30551-30559 ◽

Cited By ~ 2

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.

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