Browsing Artículos (Química Física) by Title
Now showing items 1-20 of 204
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A Comparative Study between Hydrogen Peroxide Amperometric Biosensors Based on Different Peroxidases Wired by Os-Polymer: Applications in Water, Milk and Human Urine
(Multidisciplinary Digital Publishing Institute (MDPI), 2017) -
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A convenient decontraction procedure of internally contracted state-specific multireference algorithms
(American Institute of Physics Publising LLC, 2006)Internally contracted state-specific multireference MR algorithms, either perturbative such as CASPT2 or NEVPT2, or ...
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A convenient decontraction procedure of internally contracted state-specific multireference algorithms
(American Institute of Physics, 2006)Internally contracted state-specific multireference (MR) algorithms, either perturbative such as CASPT2 or NEVPT2, or ...
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A general study of actinyl hydration by molecular dynamics simulations using ab initio force fields
(AIP Publishing, 2019-03)A set of new ab initio force fields for aqueous [AnO2] 2+/+ (An = Np(VI,V), Pu(VI), Am(VI)) has been developed using the ...
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A hydrated ion model of [UO2]2+ in water: Structure, dynamics, and spectroscopy from classical molecular dynamics
(AIP Publishing, 2016-12)A new ab initio interaction potential based on the hydrated ion concept has been developed to obtain the structure, ...
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A local fingerprint for hydrophobicity and hydrophilicity: From methane to peptides
(AIP Publishing, 2019)An important characteristic that determines the behavior of a solute in water is whether it is hydrophobic or hydrophilic. ...
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A Non-Viral Plasmid DNA Delivery System Consisting on a Lysine-Derived Cationic Lipid Mixed with a Fusogenic Lipid
(MDPI, 2019)The insertion of biocompatible amino acid moieties in non-viral gene nanocarriers is an attractive approach that has been ...
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A theoretical insight into the catalytic effect of a mixed-metal oxide at the nanometer level: The case of the highly active metal/CeOx/TiO2(110) catalysts
(AIP Publishing, 2010-03)The structural and electronic properties of CeOx species supported on the rutile TiO2 110 surface have been examined by ...
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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 ...
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Ab initio determination of an extended Heisenberg Hamiltonian in CuO2 layers
(Springer Nature, 2001)Accurate ab initio calculations on embedded Cu4O12 square clusters, fragments of the La2CuO4 lattice, confirm a value of ...
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Ab initio group model potentials including electron correlation effects
(AIP Publishing, 2000-10)A method for determination of ab initio group model potentials, with the intention of describing the effects of a whole ...
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ABP y tics adaptados a los laboratorios de prácticas de química física: su inserción e implementación
(Universidad de Sevilla, 2010)El trabajo que se presenta está basado en la experiencia docente llevada a cabo en los grupos de laboratorio de las ...
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Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
(American Institute of Physics Publising LLC, 2000)The nature of magnetic interactions and electron transfer processes in La22xSrxCuO4 systems are studied, by means of an ...
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Activation Volumes for Peroxodisulphate Oxidation of Low-spin Iron(II) Complexes in Aqueous Salt Solutions
(Croatian Chemical Society, 2001-08)Activation volumes are reported for peroxodisulphate oxidation of the four complexes of the Fe2+-2,2′-bipyridyl-cyanide ...
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Adsorption and activation of CO2 on Pt/CeOx/TiO2(110): Role of the Pt-CeOx interface
(Elsevier, 2021)The adsorption and dissociation of CO2 on TiO2(110), CeOx/TiO2(110) and Pt/CeOx/TiO2(110) surfaces has been examined using ...
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Amorphous structures of Cu, Ag, and Au nanoclusters from first principles calculations
(American Institute of Physics, 2002)The first-principles density functional calculations for clusters of coinage metals (Cu, Ag, or Au) were carried out. ...
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Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling
(American Institute of Physics Publising LLC, 2002)Accurate estimates of the magnetic coupling in binuclear complexes can be obtained from ab initio configuration interaction ...
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Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio Cl and DFT calculations
(American Institute of Physics Publising LLC, 2002)Most interpretations of the magnetic coupling J between two unpaired electrons rest upon simple valence models that involve ...
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Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
(American Institute of Physics Publising LLC, 2009)In magnetic coordination compounds and solids the magnetic orbitals are essentially located on metallic centers but present ...