Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach

2019 ◽  
Vol 40 (16) ◽  
pp. 1556-1569 ◽  
Author(s):  
Dhivya Manogaran
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Water Clusters ◽  
Small Water

Molecular Dynamics Study of the Collision-Induced Reaction of H with CO on Small Water Clusters

2017 ◽  
Vol 121 (49) ◽  
pp. 9485-9494 ◽  
Author(s):  
Kseniia A. Korchagina ◽  
Fernand Spiegelman ◽  
Jérôme Cuny
Keyword(s):  
Molecular Dynamics ◽  
Water Clusters ◽  
Small Water ◽  
Induced Reaction

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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