scholarly journals Quantum-Chemical and Molecular Dynamics Investigations of Magnesium Chloride Complexes in Dimethoxyethane Solutions

ACS Omega ◽  
2020 ◽  
Vol 5 (22) ◽  
pp. 12842-12852 ◽  
Author(s):  
Piotr Wróbel ◽  
Piotr Kubisiak ◽  
Andrzej Eilmes
Keyword(s):  
Molecular Dynamics ◽  
Magnesium Chloride ◽  
Quantum Chemical ◽  
Chloride Complexes ◽  
Magnesium Chloride Complexes

Structural Analysis of Magnesium Chloride Complexes in Dimethoxyethane Solutions in the Context of Mg Batteries Research

2017 ◽  
Vol 121 (45) ◽  
pp. 24909-24918 ◽  
Author(s):  
Michael Salama ◽  
Ivgeni Shterenberg ◽  
Linda J.W. Shimon ◽  
Keren Keinan-Adamsky ◽  
Michal Afri ◽  
...  
Keyword(s):  
Structural Analysis ◽  
Magnesium Chloride ◽  
Chloride Complexes ◽  
Magnesium Chloride Complexes

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio Calculations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Pka Values ◽  
Gas Phase Reaction ◽  
Reaction Free Energy ◽  
Energy Simulations

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>

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