Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.26193
Abstract: L.H.M. acknowledges the “Instituto Universitario de Materiales (IUMA)” for a research internship. The work in Alicante is supported by the projects AICO/2018/175 from the Regional Government (GVA/FSE) and FIS2015-64222-C2-2-P from the “Ministerio de Ciencia, Innovacion… read more here.
Keywords: double hybrid; functionals applied; applied atomic; nonempirical double ... See more keywords
Explaining improved photocatalytic activity of Double-walled TiO2 Nanotube: A hybrid density functional calculation
Sign Up to like & getrecommendations! Published in 2021 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2021.151021
Abstract: Abstract The single-walled and double-walled TiO2 NTs rolled up with rectangular anatase (1 0 1) slab, have been investigated using modified hybrid density functional (m-B3LYP) with all-electron Gaussian basis set. We have considered single-walled and double-walled TiO2… read more here.
Keywords: walled tio2; tio2 nts; single walled; double walled ... See more keywords
Electronic structure of substitutionally doped diamond: Spin-polarized, hybrid density functional theory analysis
Sign Up to like & getrecommendations! Published in 2017 at "Diamond and Related Materials"
DOI: 10.1016/j.diamond.2017.03.009
Abstract: Abstract Individual substitutional defects in diamond have been theoretically investigated using spin-polarized, hybrid density functional theory method. The revised Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE06) was applied for the total energy calculation. We analyzed the equilibrium… read more here.
Keywords: density functional; polarized hybrid; spin polarized; functional theory ... See more keywords
Structural, magnetic, and dynamic properties of PuH2+x (x= 0, 0.25, 0.5, 0.75, 1): A hybrid density functional study
Sign Up to like & getrecommendations! Published in 2017 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2017.11.011
Abstract: Abstract Plutonium (Pu) can react with hydrogen to form complicated continuous solid solutions with unusual chemical and physical properties. The PBE0 hybrid density functional under the framework of full-potential linearized augmented plane wave plus local… read more here.
Keywords: density functional; structural magnetic; dynamic properties; hybrid density ... See more keywords
A hybrid density functional study of optical and electronic properties of Al\Ga-codoped ZnO
Sign Up to like & getrecommendations! Published in 2019 at "Optik"
DOI: 10.1016/j.ijleo.2018.10.135
Abstract: Abstract The energetic, electronic structures and optical properties of Al-, Ga-doped and Al\Ga-codoped ZnO systems with the concentration x = y = 3.125% have been investigated using first-principles calculations. The results show that the Al\Ga-codoped ZnO can be easily… read more here.
Keywords: codoped zno; density functional; optical electronic; functional study ... See more keywords
Accurate Hybrid Density Functionals with UW12 Correlation.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.0c00442
Abstract: In previous work, we suggested a single-parameter hybrid functional containing a novel correlation contribution based on the Unsöld approximation, UW12. This model resembles the explicitly correlated part of MP2-F12 theory and can be written as… read more here.
Keywords: uw12 correlation; lyp osuw12; correlation; accurate hybrid ... See more keywords
Accurate Prediction of Nuclear Magnetic Resonance Parameters via the XYG3 Type of Doubly Hybrid Density Functionals.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00055
Abstract: Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful and versatile tools in elucidating molecular structures. To eliminate ambiguities of experimental assignments, accurate calculations of NMR spectra are of great importance. Here, a… read more here.
Keywords: magnetic resonance; doubly hybrid; xyg3 type; nuclear magnetic ... See more keywords
Projected Hybrid Density Functionals: Method and Application to Core Electron Ionization.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01023
Abstract: This work introduces a new class of hybrid density functional theory (DFT) approximations, which incorporate different fractions of nonlocal exact exchange in predefined states such as core atomic orbitals (AOs). These projected hybrid density functionals… read more here.
Keywords: core; hybrid density; exchange; core electron ... See more keywords
Hole Polaron Transport in Bismuth Vanadate BiVO4 from Hybrid Density Functional Theory
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c07408
Abstract: We address here the chemical character and the mobility of hole polarons in BiVO4 (BVO). Two distinct structures for hole polarons in BVO have been reported in the literature so far. ‘Standard’ hybrid density functional… read more here.
Keywords: theory; hole; hole polarons; structure ... See more keywords
Hybrid Density-Functional Calculations of Formic Acid on Anatase TiO2 (101) Surfaces
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b06957
Abstract: Recent experimental observations suggested that the presence of oxygen vacancies on TiO2 surfaces affects the adsorption mode of formic acid (Xu, M.; Catal. Today 2012, 182, 12). Here we use density functional theory and the… read more here.
Keywords: density functional; tio2 101; 101 surfaces; formic acid ... See more keywords
Energetics of native defects in ZnRh2O4 spinel from hybrid density functional calculations
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Applied Physics"
DOI: 10.1063/1.5086799
Abstract: Most transparent conducting oxides (TCOs) exhibit n-type conductivity and are difficult to dope into p-type. Therefore, the development of efficient p-type TCOs is challenging. ZnRh2O4 spinel has been recognized as a potential p-type TCOs. However,… read more here.
Keywords: density functional; znrh2o4 spinel; functional calculations; native defects ... See more keywords