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Efeitos de interface e confinamento em heteroestruturas de YBCO/LSMO: um estudo ab initio
(Universidade Federal de Minas GeraisBrasilICX - DEPARTAMENTO DE FÍSICAPrograma de Pós-Graduação em FísicaUFMG, 2022-06-09)
A DFT + U study on structural, electronic, vibrational and thermodynamic properties of TiO 2 polymorphs and hydrogen titanate: tuning the Hubbard ‘ U -term’
(IOP Science, 2017-12-08)
Structural, electronic, vibrational and thermodynamic properties have been tested when Hubbard parameter U is implemented in density functional theory calculations for TiO2 polymorphs: anatase, rutile, TiO2?B and for ...
Comparison of standard DFT and Hubbard-DFT methods in structural and electronic properties of TiO 2 polymorphs and H-titanate ultrathin sheets for DSSC application
(Elsevier Science, 2018-01-15)
The structural and electronic properties of several TiO 2 polymorphs and hydrogen titanate surfaces are modeled and studied by density functional theory (DFT). By implementing the Hubbard parameter “U” in our calculations ...
A DFT+U study of H2O adsorption on the V2O5(0 0 1) surface including van der Waals interactions
(Elsevier Science, 2019-09)
Water adsorption on the V2O5(0 0 1) surface has been studied using density functional theory including van der Waals interactions (London dispersion interactions). Results reveal that molecular adsorption takes place via ...
Simulation of heme using DFT + U: a step toward accurate spin-state energetics
(American Chemical Society, 2007-06-05)
We investigate the DFT + U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a ...
LDA+U and GGA+U studies of Al-rich and bulk goethite (α-FeOOH)
(Elsevier, 2013-01-15)
The electronic and structural properties of bulk goethite and Al-rich goethite were studied on the basis of spin-polarized DFT at the LDA+U and GGA(PW91)+U levels. Firstly, the periodic model of bulk goethite was ...
Density functional theory (DFT) study of H2S interactions on the pr-doped CeO2(111) surface
(Asociación Química Argentina, 2017-04)
En este trabajo presentamos un estudio basado en la teoría del funcional de la densidad (density functional theory, DFT) de las interacciones del H2S sobre la superficie CeO2(111) dopada con un bajo contenido de praseodimio ...
Nickel deposition on ceria: A DFT+U study
(Asociación Química Argentina, 2017-04-10)
En este trabajo se estudió la deposición de partículas de níquel (Ni) sobre la superficie (111) del CeO2 (ceria) efectuando cálculos mecano-cuánticos DFT+U, con el objetivo de mejorar la comprensión a nivel atómico de las ...
The chemical reactivity of some terpenes investigated by alumina catalyzed epoxidation with hydrogen peroxide and by DFT calculations
(Elsevier Science BvAmsterdamHolanda, 2006)
DFT+U study of the electronic structure changes of WO3 monoclinic and hexagonal surfaces upon Cu, Ag, and Au adsorption. Applications for CO adsorption
(Elsevier Science, 2021-12)
A periodic DFT+U study about the adsorption of Cu, Ag, or Au on the monoclinic and hexagonal (001) surface of WO3 is presented. The scope is to elucidate the changes in the electronic structure of these materials upon ...