The Aqueous Solvation of Water: A Comparison of Continuum Methods with Molecular Dynamics

1994 ◽  
Vol 116 (9) ◽  
pp. 3949-3954 ◽  
Author(s):  
Steven W. Rick ◽  
B. J. Berne
Keyword(s):  
Molecular Dynamics ◽  
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

Aqueous solvation of a rubredoxin redox site analog: a molecular dynamics simulation

1993 ◽  
Vol 115 (16) ◽  
pp. 7439-7444 ◽  
Author(s):  
Yang Yang ◽  
Brian W. Beck ◽  
Vaishali S. Shenoy ◽  
Toshiko Ichiye
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
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

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

Aqueous Solvation Study of Melatonin Using Ab Initio Molecular Dynamics

2021 ◽  
pp. 117451
Author(s):  
Allane C. C. Rodrigues ◽  
Lilian T. F. de M. Camargo ◽  
Yago Francisco Lopes ◽  
Lóide O. Sallum ◽  
Hamilton B. Napolitano ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Aqueous Solvation

The diluted aqueous solvation of carbohydrates as inferred from molecular dynamics simulations and NMR spectroscopy

2001 ◽  
Vol 93 (2-3) ◽  
pp. 103-127 ◽  
Author(s):  
Søren B Engelsen ◽  
Céline Monteiro ◽  
Catherine Hervé de Penhoat ◽  
Serge Pérez
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Aqueous Solvation ◽  
Dynamics Simulations
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