Molecular dynamics study of aqueous solvation dynamics following OClO photoexcitation

2003 ◽  
Vol 118 (10) ◽  
pp. 4563-4572 ◽  
Author(s):  
Craig Brooksby ◽  
Oleg V. Prezhdo ◽  
Philip J. Reid
Keyword(s):  
Molecular Dynamics ◽  
Solvation Dynamics ◽  
Aqueous Solvation

scholarly journals A quantum molecular dynamics study of aqueous solvation dynamics

2013 ◽  
Vol 139 (16) ◽  
pp. 164506 ◽  
Author(s):  
Pablo E. Videla ◽  
Peter J. Rossky ◽  
D. Laria
Keyword(s):  
Molecular Dynamics ◽  
Solvation Dynamics ◽  
Quantum Molecular Dynamics ◽  
Aqueous Solvation

scholarly journals Aqueous Solvation Dynamics at Metal Oxide Surfaces

2006 ◽  
Vol 110 (15) ◽  
pp. 7835-7844 ◽  
Author(s):  
Erwin Portuondo-Campa ◽  
Andreas Tortschanoff ◽  
Frank van Mourik ◽  
Jacques-Edouard Moser ◽  
Andreas Kornherr ◽  
...  
Keyword(s):  
Metal Oxide ◽  
Oxide Surfaces ◽  
Solvation Dynamics ◽  
Metal Oxide Surfaces ◽  
Aqueous Solvation

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.

Aqueous Solvation of SmI3: A Born–Oppenheimer Molecular Dynamics Density Functional Theory Cluster Approach

2018 ◽  
Vol 57 (5) ◽  
pp. 2843-2850 ◽  
Author(s):  
Alejandro Ramirez-Solis ◽  
Jorge Iván Amaro-Estrada ◽  
Jorge Hernández-Cobos ◽  
Laurent Maron
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Cluster Approach ◽  
Functional Theory ◽  
Aqueous Solvation

Molecular dynamics simulation of the aqueous solvation shell of cellulose and xanthate ester derivatives

2006 ◽  
Vol 19 (12) ◽  
pp. 896-901 ◽  
Author(s):  
Eduardo Humeres ◽  
Carolina Mascayano ◽  
Gonzalo Riadi ◽  
Fernando González-Nilo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solvation Shell ◽  
Dynamics Simulation ◽  
Aqueous Solvation
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