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Mostrando ítems 1-10 de 24
Artículo
Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model
(American Institute of Physics (AIP), 2004)
The aim of this work is to compute the stabilization energy Estab(n) of [ X(H2O)n ]- (X=F, Br, and I for n=1 – 60) clusters from Monte Carlo simulations using first-principles ab initio potentials. Stabilization energy of ...
Artículo
A coupled EXAFS-molecular dynamics study on PuO
(American Chemical Society, 2022)
The physicochemical properties of the monovalent actinyl cations, PuO2+and NpO2+, in water have been studied by means of classical molecular dynamicsimulations. A specific set of cation-water intermolecular potentials based ...
Artículo
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study
(American Chemical Society, 2018-02-22)
Hydrolysis of the Bi(III) aqua ion under a range of solution conditions has been studied by means of ab initio molecular dynamics simulations. While the Bi(III) aqua ion is stable in pure water, there is an increasing ...
Artículo
Theoretical study on the hydrophobic and hydrophilic hydration on large solutes: The case of phthalocyanines in water
(American Institute of Physics Publising LLC, 2015)
A theoretical study on the hydration phenomena of three representative Phthalocyanines (Pcs): the metal-free, H2Pc, and the metal-containing, Cu-phthalocyanine, CuPc, and its soluble sulphonated derivative, [CuPc(SO3)4]4−, ...
Artículo
Modeling the interactions of phthalocyanines in water: From the Cu(II)-tetrasulphonate to the metal-free phthalocyanine
(American Institute of Physics (AIP), 2011)
A quantum and statistical study on the effects of the ions Cu2+ and SO3− in the solvent structure around the metal-free phthalocyanine (H2Pc) is presented. We developed an ab initio interaction potential for the system ...
Artículo
Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy
(Taylor & Francis, 2019)
Solution chemistry of Co(II) is receiving a renewal attention due to the high interest for knowing the speciation in seawater of its (Formula presented.) Co radioactive isotope which appeared in the Japan sea as a consequence ...
Artículo
Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials
(American Institute of Physics, 2002)
Development of ab initio effective pair potential using the polarizable continuum model was extended to multicomponent solutions calcium ion - water and calcium ion-ammonia potentials for aqueous solutions were presented. ...
Artículo
Hydration Structure of the Elusive Ac(III) Aqua Ion: Interpretation of X-ray Absorption Spectroscopy (XAS) Spectra on the Basis of Molecular Dynamics (MD) Simulations
(American Chemical Society, 2019)
Knowledge of actinoid solution chemistry hasbeen enriched with the recent synthesis and characterizationof the elusive Ac(III) aqua ion, thefirst one of the series, forwhich extended X-ray absorptionfine structure (EXAFS) ...
Artículo
Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential
(ACS, 2017-10-20)
Permanent geological repositories lined with bentonite, a montmorillonite-containing clay, is one of the options considered for the storage of high-level radioactive waste. If the fuel rods were dissolved by a water ...
Artículo
Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics
(American Institute of Physics, 2023)
Extended X-Ray Absorption Fine Structure (EXAFS) theoretical spectra for some 3d transition metal-phthalocyanines–FePc, NiPc, CuPc, and ZnPc-are presented. Their complexity and rigidity make them a good testbed for the ...