Listar Artículos (Química Física) por agencia financiadora "Ministerio de Educación y Ciencia (MEC). España"
Mostrando ítems 1-8 de 8
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Changing the physical and chemical properties of titanium oxynitrides TiN1-x Ox by changing the composition
(American Physical Society, 2009)The stability and structural properties of titanium oxynitrides, TiN1-x Ox, of different compositions are theoretically ...
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Charting the Lattice Thermal Conductivities of I-III-VI2Chalcopyrite Semiconductors
(American Chemical Society, 2022)Chalcopyrite-structured semiconductors have promising potential as low-cost thermoelectric materials, but their thermoelectric ...
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Chitosan tailor-made membranes as biopolymeric support for electromembrane extraction
(Elsevier B.V., 2019-07-01)A chitosan membrane composed by 60% (w/w) chitosan and 40% (w/w) Aliquat®336 has been proposed as a new biopolymeric support ...
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First-principles calculations of structural and electronic properties of monoclinic hafnia surfaces
(American Physical Society, 2006)We have carried out a systematic theoretical study of the surfaces of monoclinic hafnia (Hf O2) using plane waves and ...
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Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface
(American Physical Review, 2007-08-06)The behavior of a Pd nanocluster on the rutile TiO2 (110) surface has been analyzed by extensive first principles molecular ...
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Interaction of oxygen with TiN (001): N↔O exchange and oxidation process
(AIP Publishing, 2007-06)This work presents a detailed experimental and theoretical study of the oxidation of TiN(001) using a combination of ...
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Artículo
Noncovalent interactions of tiopronin-protected gold nanoparticles with DNA: two methods to quantify free energy of binding
(2014)The binding of gold nanoparticles capped with N-(2-mercaptopropionyl)glycine (Au@tiopronin) with double-stranded DNA ...
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Artículo
The constrained space orbital variation analysis for periodic ab initio calculations
(AIP Publishing, 2006-05)The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in ...