Quantum-Chemical and Molecular Dynamics Study of M+[TOTO]− (M = Li, Na, K) Ionic Liquids

2013 ◽  
Vol 117 (41) ◽  
pp. 12583-12592 ◽  
Author(s):  
Andrzej Eilmes ◽  
Piotr Kubisiak
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Quantum Chemical

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>

Prediction of Ionic Liquids Properties through Molecular Dynamics Simulations

2014 ◽  
Vol 4 (2) ◽  
pp. 151-172 ◽  
Author(s):  
Marta L.S. Batista ◽  
Joao A.P. Coutinho ◽  
Jose R.B. Gomes
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

Molecular Dynamics Study of the Gold/Ionic Liquids Interface

2015 ◽  
Vol 119 (30) ◽  
pp. 9883-9892 ◽  
Author(s):  
Elisabete S. C. Ferreira ◽  
Carlos M. Pereira ◽  
M. Natália D. S. Cordeiro ◽  
Daniel J. V. A. dos Santos
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids
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