Química Física (Datos de Investigación)
URI permanente para esta colecciónhttps://hdl.handle.net/11441/170140
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Dataset Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates, with formula [Fe(L)[MII(CN)4]]], M=Pt, Pd and Ni(2025-07-30) Jiménez Calzado, Carmen; Arias Olivares, Nelson David; Sánchez de Armas, María Rocío; Química Física; Jiménez Calzado, Carmen; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y EléctricasThis dataset supports the study of the guess-dependent properties of 3D Hofmann-type FeII spin-crossover (SCO) metal-organic frameworks. The dataset corresponds to the Supporting Information file, published with the ccorrespoinding article, that contains the optimized geometries of the MOFs, for the three magnetic states of the Fe centers, and the three different transition metal centers, Ni, Pd and Pt.Dataset Dataset relative to a theoretical study of the guest-dependent SCO properties of the Hofmann-like FeII SCO clathrates(2025-07-30) Jiménez Calzado, Carmen; Arias Olivares, Nelson David; Sánchez de Armas, María Rocío; Química Física; Jiménez Calzado, Carmen; Junta de Andalucía; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y EléctricasThis dataset supports the study of the guess-dependent properties of 3D Hofmann-type FeII spin-crossover (SCO) metal-organic frameworks. The dataset contains the optimized geometries of the MOFs, for the three magnetic states of the Fe centers.Dataset Dataset relative to a theoretical study of the potential as molecular quantum-dot cellular automata of a mixed-valence Ru2 complex deposited on a Au(111) surface(2025) Jiménez Calzado, Carmen; Montenegro-Pohlhammer, Nicolás; Palomino, Carlos M.; Química Física; Jiménez Calzado, Carmen; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Agencia Estatal de Investigación. España; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y EléctricasThis dataset supports the study of the potential of a mixed-valence Ru2 complex deposited on Au111 surface as a quantum-dot cellular automata. The dataset contains the optimized geometries of the deposited and isolated molecules, and the input files for CASSCF calculations with ORCA code.Dataset Dataset for the preparation of the manuscript 'Magnetic dimeric metal-porphyrin rings mechanically-bonded around carbon nanotubes: the role of nanotube defects modulating magnetic properties'(2025) Sánchez de Armas, María Rocío; Montenegro-Pohlhammer, Nicolás; Pérez, Emilio M.; Burzurí, Enrique; Jiménez Calzado, Carmen; Química Física; Sánchez de Armas, María Rocío; Ministerio de Ciencia, Innovación y Universidades (MICIU). España; Ministerio de Ciencia e Innovación (MICIN). España; Agencia Estatal de Investigación. España; European Union (UE); FQM399: Ciencia de Materiales Avanzados: Estructura Electrónica, Propiedades Magnéticas, Ópticas y EléctricasThis dataset supports the theoretical study of mechanically bonded magnetic Co2+ and Cu2+ dimeric metal–porphyrin rings around carbon nanotubes (mMINTs) employing periodic DFT calculations. Our work highlights the importance of incorporating defects into theoretical models to achieve more realistic representations of carbon nanotube derivatives. The dataset contains key input and output files for VASP calculations, including optimized geometries of the different studied structures as well as Supporting Information file containing additional figures and tables.