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Mostrando ítems 11-20 de 243
Artículo
Light-Induced Control of the Spin Distribution on Cu⁻Dithiolene Complexes: A Correlated Ab Initio Study
(MDPI, 2019)
Metal dithiolene complexes-M(dmit)₂-are key building blocks for magnetic, conducting, and optical molecular materials, with singular electronic structures resulting from the mixing of the metal and dmit ligand orbitals. ...
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
The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods
(American Institute of Physics Publising LLC, 2012)
The use of multireference perturbation theory (MRPT) for the calculation of the magnetic coupling in binuclear complexes has shown to give poor results if applied on a minimal active space complete active space self-consistent ...
Artículo
Coupling a polarizable water model to the hydrated ion–water interaction potential: A test on the Cr3+ hydration
(American Institute of Physics (AIP), 2000)
A strategy to build interaction potentials for describing ionic hydration of highly charged monoatomic cations by computer simulations, including the polarizable character of the solvent, is proposed. The method is based ...
Artículo
A Theoretical Study on the Inclusion of Fe, Cu, and Zn in Illite Clays
(Hindawi, 2019)
The inclusion of Fe, Cu, and Zn in (1, 0, 0), (0, 0.5, 0), and (0.5, 0.5, 0.5) sites of an illite with the KAl2Si4O12H2 structure has been studied. For the inclusion of the metals, their common oxidation states were chosen, ...
Artículo
Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study
(American Chemical Society, 2018-02-22)
Hydrolysis of the Bi(III) aqua ion under a range of solution conditions has been studied by means of ab initio molecular dynamics simulations. While the Bi(III) aqua ion is stable in pure water, there is an increasing ...
Artículo
Preparation and Characterization of New Liposomes. Bactericidal Activity of Cefepime Encapsulated into Cationic Liposomes
(MDPI, 2019)
Cefepime is an antibiotic with a broad spectrum of antimicrobial activity. However, this antibiotic has several side effects and a high degradation rate. For this reason, the preparation and characterization of new liposomes ...
Artículo
The primitive model of ionic fluids near its critical point in the Poisson–Boltzmann and modified Poisson–Boltzmann theories
(AIP Publishing, 1994-02)
The Poisson–Boltzmann (PB) and modified Poisson–Boltzmann (MPB) theories are used to investigate the primitive model of ionic fluids in the low density–large coupling regime where the liquid–vapor transition is situated. ...
Artículo
Graphenes as Efficient Metal-Free Fenton Catalysts
(Wiley-Blackwell, 2015)
Reduced graphene oxide exhibits high activity as Fenton catalyst with HO. radical generation efficiency over 82 % and turnover numbers of 4540 and 15023 for phenol degradation and H2O2 consumption, respectively. These ...
Artículo
Solving the Hydration Structure of the Heaviest Actinide Aqua IonKnown: The Californium(III) Case
(Wiley-Blackwell, 2010)
Wish they all could be californium: X-ray absorption spectroscopy (black points) and Monte Carlo simulations (blue line) of Cf" in aqueous solutions have been combined to determine the ligand distance and coordination ...