Aqueous solvation of Mg(ii) and Ca(ii): A Born-Oppenheimer molecular dynamics study of microhydrated gas phase clusters

2018 ◽  
Vol 148 (14) ◽  
pp. 144307 ◽  
Author(s):  
C. I. León-Pimentel ◽  
J. I. Amaro-Estrada ◽  
J. Hernández-Cobos ◽  
H. Saint-Martin ◽  
A. Ramírez-Solís
Keyword(s):  
Molecular Dynamics ◽  
Gas Phase ◽  
Gas Phase Clusters ◽  
Aqueous Solvation

Born-Oppenheimer molecular dynamics studies of Pb(ii) micro hydrated gas phase clusters

2017 ◽  
Vol 146 (8) ◽  
pp. 084307 ◽  
Author(s):  
C. I. León-Pimentel ◽  
J. I. Amaro-Estrada ◽  
H. Saint-Martin ◽  
A. Ramírez-Solís
Keyword(s):  
Molecular Dynamics ◽  
Gas Phase ◽  
Gas Phase Clusters

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>

Conformations of 2,4-Diphenylpentane:  A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study

1998 ◽  
Vol 102 (24) ◽  
pp. 4694-4702 ◽  
Author(s):  
Grant D. Smith ◽  
Chakravarthy Ayyagari ◽  
Richard L. Jaffe ◽  
Matthew Pekny ◽  
Aaron Bernarbo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Simulation Study ◽  
Dynamics Simulation

Aqueous solvation of HgClOH. Stepwise DFT solvation and Born–Oppenheimer molecular dynamics studies of the HgClOH–(H2O)24 complex

2014 ◽  
Vol 16 (18) ◽  
pp. 8455-8464 ◽  
Author(s):  
J. I. Amaro-Estrada ◽  
L. Maron ◽  
A. Ramírez-Solís
Keyword(s):  
Molecular Dynamics ◽  
Systematic Study ◽  
Aqueous Solvation

We address the aqueous solvation of HgClOH through a systematic study of stepwise hydration considering the HgClOH–(H2O)n structures with n = 1–24.

Sign in / Sign up

Export Citation Format

Share Document