Buscar
Mostrando ítems 1-10 de 28
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
Coupling a polarizable water model to the hydrated ion–water interaction potential: A test on the Cr3+ hydration
(American Institute of Physics (AIP), 2000)
A strategy to build interaction potentials for describing ionic hydration of highly charged monoatomic cations by computer simulations, including the polarizable character of the solvent, is proposed. The method is 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
Solving the Hydration Structure of the Heaviest Actinide Aqua IonKnown: The Californium(III) Case
(Wiley-Blackwell, 2010)
Wish they all could be californium: X-ray absorption spectroscopy (black points) and Monte Carlo simulations (blue line) of Cf" in aqueous solutions have been combined to determine the ligand distance and coordination ...
Tesis Doctoral
Microsolvatación de cationes en disolución. Desarrollo del modelo de ion hidratado intercambiable y su aplicación a la química de cationes radiactivos
(2010-12-20)
Aqua ions, of general formula [M(H2O)n ] m+, are the most common structures adopted by metal cations, Mm+, when chemical conditions inhibit the formation of hydrolyzed and polymerized derivatives. 1 The implicit net charge, ...
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) ...
Tesis Doctoral
Estudio teórico de sistemas en disolución modelos continuo, semicontinuo y métodos estadísticos
(1991)
Un primer objetivo de esta Tesis ha sido el desarrollo de un método general de optimización de la geometría del soluto, o en general del sistema molecular, incluido dentro de una cavidad de coordenadas constantes. Para ...
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 ...
Ponencia
The aquation of Po(IV): A quantum chemical study
(American Institute of Physics, 2007)
The aim of this work is to present theoretical resuhs of the hydration of the Po(IV) in solution. Particular attention is paid to the level of calculation needed to properly describe the system under study: Po(IV) coordination ...