Stability and Instability of the Isoelectronic UO22+and PaO2+Actinyl Oxo-Cations in Aqueous Solution from Density Functional Theory Based Molecular Dynamics

2011 ◽  
Vol 115 (13) ◽  
pp. 3560-3570 ◽  
Author(s):  
Riccardo Spezia ◽  
Bertrand Siboulet ◽  
Sacha Abadie ◽  
Rodolphe Vuilleumier ◽  
Pierre Vitorge
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Stability And Instability

scholarly journals The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study

2019 ◽  
Vol 17 (1) ◽  
pp. 703-710 ◽  
Author(s):  
Avni Berisha
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Phenyl Group ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Water As Solvent ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractThe mechanism of the adsorption and grafting of diazonium cations onto the surface of graphyne and graphdiyne was investigated using Density Functional Theory (DFT). The adsorption energy (both in vacuum and water as solvent) of the phenyl diazonium cation was evaluated at three different positions of the graphyne and graphdiyne surface. Moreover, the lowest energy adsorption sites were used to calculate and plot Non-covalent Interactions (NCI). The Bond Dissociation Energy (BDE) results (up to 66 kcal/mol) for the scission of the phenyl group support the remarkable stability of the grafted layer. As both of these materials are non-dispersible in aqueous solution, in this work through the use of Molecular Mechanics (MM) and Molecular Dynamics (MD) we explored also the effect of the grafted substituted aryl groups derived from aryldiazonium salts onto the solvation properties of these materials.

scholarly journals A method to calculate redox potentials relative to the normal hydrogen electrode in nonaqueous solution by using density functional theory-based molecular dynamics

2015 ◽  
Vol 17 (40) ◽  
pp. 27103-27108 ◽  
Author(s):  
Ryota Jono ◽  
Yoshitaka Tateyama ◽  
Koichi Yamashita
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Md Simulation ◽  
Redox Potentials ◽  
Hydrogen Electrode ◽  
Functional Theory ◽  
Normal Hydrogen Electrode ◽  
Normal Hydrogen

We demonstrate the redox potential calculations relative to the normal hydrogen electrode (NHE) in non-aqueous solution by density functional theory based molecular dynamics (DFT-MD) simulation.

On the aqueous solvation of AsO(OH)3vs. As(OH)3. Born–Oppenheimer molecular dynamics density functional theory cluster studies

2018 ◽  
Vol 20 (24) ◽  
pp. 16568-16578 ◽  
Author(s):  
A. Ramírez-Solís ◽  
J. I. Amaro-Estrada ◽  
C. I. León-Pimentel ◽  
J. Hernández-Cobos ◽  
S. E. Garrido-Hoyos ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Aqueous Solvation ◽  
First Time

BOMD simulations were used to reveal the hydration features of As(OH)3 and (for the first time) AsO(OH)3 in aqueous solution.

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