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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
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 ...