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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
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
Combination of XANES spectroscopy and molecular dynamics to probe the local structure in disordered systems
(American Physical Society, 2001)
Individual configurations obtained from molecular dynamics have been combined with the computation of x-ray absorption near-edge structure (XANES) spectra to obtain a theoretical estimation of the spectrum corresponding ...
Artículo
Molecular-dynamics-based investigation of scattering path contributions to the EXAFS spectrum: The Cr3¿ aqueous solution case
(American Physical Society, 2001)
Extended x-ray absorption fine structure spectra were computed based on molecular-dynamics (MD) struc- tural data of a [ Cr(H2O)6 ]3+ aqueous solution using nonempirical cation-water potentials. An excellent re- production ...