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Understanding the Photocatalytic Properties of Pt/CeOx/TiO2: Structural Effects on Electronic and Optical Properties
(Wiley, 2019-06-07)
Ceria‐titania interfaces play a crucial role in different chemical processes but are especially promising for the photocatalytic splitting of water using light in the visible wavelength region when Pt is added to the system. ...
Artículo
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Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension
(Springer Verlag, 2017)
Interfacial tension of some hydrocarbon/water systems, including a mixture of aliphatic and aromatic hydrocarbons, has been estimated on the basis of molecular dynamics simulations. The dependence of the interfacial ...
Artículo
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Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates
(American Chemical Society, 2016)
The angular distribution function (ADF) associated with the oxygen-metal ion-oxygen angle (OMO) of several trivalent lanthanoid and actinoid aquaions has been used to identify the most probable coordination geometry of ...
Tesis Doctoral
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Estudio de reacciones químicas con participación de complejos pentacianoferrato(II) en disoluciones acuosas y en sistemas micelares directos
(2000-10-19)
En este trabajo de investigación se han estudiado dos tipos de procesos químicos en los que participan complejos pentacianoferrato (II): reacciones de sustitución de ligando y reacciones de oxido-reducción, tanto en ...
Artículo
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Voltage-induced modulation of the magnetic exchange in binuclear Fe(iii) complex deposited on Au(111) surface
(Royal Society of Chemistry, 2024-03)
We present a complete computational study devoted to the deposition of a magnetic binuclear complex on a metallic surface, aimed to obtain insight into the interaction of magnetically coupled complexes with their supporting ...
Artículo
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Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes
(Royal Society of Chemistry, 2023-02)
Chemistry offers a multitude of opportunities towards harnessing functional molecular materials with application propensity. One emerging area of interest is molecular spintronics, in which charge and spin degrees of freedom ...