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Artículo
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 dynamics simulations between 100 K and 1073 K. Calculations predict a steep change in the morphological ...
Artículo
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 synchrotron-based photoemission and density functional theory (DFT). Experimentally, the adsorption of ...
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 the periodic ab initio CRYSTAL03 code. The method allows for the partition of the energy of two ...
Artículo
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 density functional theory based on the generalized gradient approximation. The fully relaxed structures ...
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 has been investigated and quantified in terms of free energies by using two different approaches. The ...
Artículo
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 for electromembrane extraction. The new support has been characterized by Scanning Electron ...
Artículo
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 analyzed by means of first-principles periodic density-functional calculations. We show that at ...
Artículo
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 figures of merit must be increased for practical applications. Understanding their thermal ...