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Mostrando ítems 21-30 de 37
Artículo
Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study
(AIP Publishing, 2012-09)
A theoretical study of the H2O-Au(1 1 1) interface based on first principles density functional theory (DFT) calculations with and without inclusion of dispersion correction is reported. Three different computational ...
Artículo
EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: Application to the fit of oxaliplatin and derivatives
(American Institute of Physics (AIP), 2013)
One of the main pitfalls in EXAFS fitting is correlation among parameters, which can lead to unreli- able fits. The use of theoretical Debye-Waller factors (DWs) is a promising way to reduce the number of fitted parameters. ...
Artículo
The deposition of the spin crossover Fe(II)-pyrazolylborate complex on Au(111) surface at molecular level
(Wiley, 2021)
The interaction at molecular level of the spin-crossover FeII((3,5-(CH3)2Pz)3BH)2 complex with the Au(111) surface is analyzed by means of rPBE periodic calculations. Our results show that the adsorption on the metallic ...
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
High catalytic activity of Au/CeO x/TiO 2(110) controlled by the nature of the mixed-metal oxide at the nanometer level
(National Academy of Sciences, 2009)
Mixed-metal oxides play a very important role in many areas of chemistry, physics, materials science, and geochemistry. Recently, there has been a strong interest in understanding phenomena associated with the deposition ...
Artículo
Bimetallic Intersection in PdFe@FeOx-C Nanomaterial for Enhanced Water Splitting Electrocatalysis
(Wiley-Blackwell, 2022)
Supported Fe-doped Pd-nanoparticles (NPs) are prepared via soft transformation of a PdFe-metal oraganic framework (MOF). The thus synthesized bimetallic PdFe-NPs are supported on FeOx@C layers, which are essential for ...
Artículo
Unraveling the role of chemical composition in the lattice thermal conductivity of oxychalcogenides as thermoelectric materials
(Royal Society of Chemistry, 2022-06)
Oxychalcogenides represent a large chemical space with potential application as thermoelectric materials due to their low thermal conductivity. However, the nature of this behaviour is still under debate. Understanding the ...
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 ...
Artículo
AuNPs-DNA non-covalent interactions: improve of some studies and new avenues of research from negative results
(Universidade Federal do Espírito Santo, 2013)
Due to their chemical stability, high biocompatibility, excellent structural, optical, magnetic and catalytic properties, gold nanoparticles (AuNPs) have been widely used as therapeutics, delivery agents and transfection ...
Artículo
Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems
(AIP Publishing, 2011-11)
We present the evaluation of magnetic terms in a Cu4O4 cubane-like system from truncated CI calculations, as a case study of polynuclear transition-metal complexes. We employ a new excitation selected configuration ...