Listar Artículos (Química Física) por agencia financiadora "Ministerio de Ciencia y Tecnología (MCYT). España"
Mostrando ítems 1-5 de 5
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Artículo
Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface
(AIP Publishing, 2005-12)Molecular-dynamics simulations of gold particles deposited on a TiN 001 surface have been accounted for through classical ...
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Artículo
Mechanism of Cu deposition on the α−Al2O3 (0001) surface
(American Physical Society, 2005-01-14)The growth mechanism of the Cu/α−Al2O3 (0001) interface is studied by first-principles molecular-dynamics simulations as ...
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Artículo
N doping of TiO 2(110) Photoemission and density-functional studies
(AIP Publishing, 2006-09)The electronic properties of N-doped rutile TiO2(110) have been investigated using synchrotron-based photoemission and ...
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Artículo
On the halide hydration study: Development of first-principles halide ion-water interaction potential based on a polarizable model
(American Institute of Physics (AIP), 2003)The development of first-principles halide-water interaction potentials for fluoride and iodide anions is presented. The ...
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Artículo
Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model
(American Institute of Physics (AIP), 2004)The aim of this work is to compute the stabilization energy Estab(n) of [ X(H2O)n ]- (X=F, Br, and I for n=1 – 60) clusters ...