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Mostrando ítems 11-20 de 30
Artículo
The hydration of Cu2+: Can the Jahn-Teller effect be detected in liquid solution?
(American Institute of Physics Publising LLC, 2006)
The long elusive structure of Cu(II) hydrate in aqueous solutions, classically described as a Jahn-Teller distorted octahedron and recently proposed to be a fivefold coordination structure [Pasquarello et al., Science 291, ...
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 ...
Artículo
Liquid methanol Monte Carlo simulations with a refined potential which includes polarizability, nonadditivity, and intramolecular relaxation
(American Institute of Physics Publising LLC, 2007)
Monte Carlo simulations of liquid methanol were performed using a refined ab initio derived potential which includes polarizability, nonadditivity, and intramolecular relaxation. The results present good agreement between ...
Artículo
Combining EXAFS and computer simulations to refine the structural description of actinyls in water
(Multidisciplinary Digital Publishing Institute (MDPI), 2020)
EXAFS spectroscopy is one of the most used techniques to solve the structure of actinoid solutions. In this work a systematic analysis of the EXAFS spectra of four actinyl cations, [UO2]2+, [NpO2]2+, [NpO2]+ and [PuO2]2+ ...
Artículo
The interplay of the 3d9 and 3d10L electronic configurations in the copper K-edge XANES spectra of Cu(11) compounds
(International Union of Crystallography, 2006)
A theoretical analysis of the X-ray absorption near-edge structure spectra at the Cu K-edge in several divalent copper [Cu(II)] compounds showing a distorted nearest-neighborhood around copper is presented. The experimental ...
Artículo
Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations
(American Institute of Physics Publising LLC, 1999)
The simplest representation of monoatomic cations in aqueous solutions by means of a sphere with a radius chosen on the basis of a well-defined property (that of the bare ion or its hydrate) is reexamined considering ...
Artículo
A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields
(AIP Publishing, 2019-03)
A set of new ab initio force fields for aqueous [AnO2] 2+/+ (An = Np(VI,V), Pu(VI), Am(VI)) has been developed using the Hydrated Ion (HI) model methodology previously used for [UO2] 2+. Except for the non-electrostatic ...
Artículo
Interplay of computer simulations and x-ray absorption spectra in the study of the bromide hydration structure
(American Institute of Physics Publising LLC, 2003)
X-ray absorption spectra (EXAFS and XANES) were generated from snapshots of a Monte Carlo (MC) simulation of a bromide ion aqueous solution and from model structures. The MC simulation relies on a recently developed and ...
Artículo
Hydration of Heavy Alkaline-Earth Cations Studied by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
(American Chemical Society, 2021)
The physicochemical properties of the three heaviest alkaline-earth cations, Sr2+, Ba2+, and Ra2+ in water have been studied by means of classical molecular dynamics (MD) simulations. A specific set of cation-water ...