Listar Artículos (Química Física) por fecha de publicación
Mostrando ítems 1-20 de 265
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Monocapas de ácidos grasos I. Ácido esteárico sobre disoluciones acuosas de etanol
(1991)Monocapas de ácidos grasos. I. Acido esteárico sobre disoluciones acuosas de etanol. Se ha estudiado la estructura y ...
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Monocapas de ácidos grasos. III. Ácidos paimítico, láurico y oleíco sobre disoluciones acuosas que contienen solutos con grupos funcionales alcohólicos.
(1991)Monocapas de ácidos grasos. III. Ácidos palmítico, láurico y oleico sobre disoluciones acuosas que contienen solutos con ...
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Surface structure of cubic aluminum oxide
(American Institute of Physics Publising LLC, 1994)Molecular-dynamics simulations using a Pauling type pairwise potential have been carried out in order to study the structure ...
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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 ...
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Origin of the vibrational shift of CO chemisorbed on Pt(111)
(American Institute of Physics Publising LLC, 1995)Ab initio self-consistent field and complete active space self-consistent field cluster-model wave functions have been ...
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Molecular-dynamics simulations of premelting processes in Cr2O3
(American Physical Society, 1998)Molecular-dynamics simulations of the (0001) surface Of Cr2O3 were carried out in the [300-2800 K] range of temperatures ...
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Molecular-dynamics simulations of (NaO2)x(SiO2)1-x glasses: Relation between distribution and diffusive behavior of Na atoms
(American Physical Society, 1998)Molecular-dynamics simulations of sodium silicate glasses in a range of alkali concentration going from 1.8% to 33.33% ...
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Optical absorption and nonradiative decay mechanism of E′ center in silica
(American Physical Society, 1998)We report ab initio configuration interaction calculations on the optical transitions of the E′ center, a hole trapped at ...
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Molecular-dynamics simulations of liquid aluminum oxide
(American Physical Society, 1998)The total and partial radial distribution functions g(r) and the corresponding structure factors S(q) were calculated based ...
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Reorganization energies for charge transfer reactions in binary mixtures of dipolar hard sphere solvents: A Monte Carlo study
(AIP Publishing, 1998-12)We study the behavior of the reorganization energy for simple charge transfer reactions in mixtures of dipolar hard sphere ...
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Local character of magnetic coupling in ionic solids
(American Physical Society, 1999)Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy ...
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Effects of nonstoichiometry in the melting process of Y2O3 from molecular dynamics simulations
(American Physical Society, 1999)Molecular dynamics simulations in the microcanonical ensemble of liquid yttrium oxide were performed at a temperature of ...
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Shape and size of simple cations in aqueous solutions: A theoretical reexamination of the hydrated ion via computer simulations
(American Institute of Physics Publising LLC, 1999)The simplest representation of monoatomic cations in aqueous solutions by means of a sphere with a radius chosen on the ...
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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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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 ...
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Solvation in binary mixtures of dipolar hard sphere solvents: Theory and simulations
(AIP Publishing, 2000-08)The structure of mixtures of dipolar hard sphere fluids with components of equal size but different dipole moments around ...
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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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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 ...