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The chemical reactivity of some terpenes investigated by alumina catalyzed epoxidation with hydrogen peroxide and by DFT calculations
(Elsevier Science BvAmsterdamHolanda, 2006)
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 ...
Experimental and ab initio study of the structural and optical properties of ZnO coatings: Performance of the DFT+U approach
(University of Novi Sad, 2020-12)
In this work, ZnO coatings were produced by the spray-pyrolysis technique and characterized by scanning electron microscopy, X-ray diffraction and optical transmittance spectroscopy. The experimental results were compared ...
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 ...
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 ...
Structural properties and the pressure-induced C → A phase transition of lanthanide sesquioxides from DFT and DFT + U calculations
(Elsevier Science Sa, 2016-04)
Density functional theory (DFT) calculations were performed to analyze the structural properties of rare-earth lanthanide sesquioxides (Ln2O3) with the hexagonal A and the cubic C phases. The calculations were performed ...
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 ...