ListarQFA_Articles por tema "DFT"
Mostrando ítems 1-12 de 12
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A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals
Elsevier (2013)In this paper, a combined theoretical and experimental study on the electronic structure and photoluminescence (PL) properties of beta zinc molybdate ( -ZnMoO4) microcrystals synthesized by the hydrothermal method has ... -
A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions
John Wiley & Sons (2014)A systematic first-principles investigation, by using the density functional formalism with the nonlocal B3LYP approximation including a long-range dispersion correction, has been performed to calculate the structural and ... -
A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation
Elsevier (2021-10-18)Ag-based semiconductors have been extensively employed as photocatalysts for several decades due to their excellent electronic properties, photochemical properties, and relatively low synthesis cost. In this work, the ... -
A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13−nNin (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction
Frontiers Media (2022)In this work, first-principles calculations by using density functional theory at the GFN-xTB level, are performed to investigate the relative stability and structural, electronic, and magnetic properties of bimetallic ... -
An experimental and theoretical investigation on the optical and photocatalytic properties of ZnS nanoparticles
Elsevier (2017-04)From the viewpoints of materials chemistry and physical chemistry, crystal structure directly determines the electronic structure and furthermore their optical and photocatalytic properties. Zinc sulfide (ZnS) nanoparticles ... -
Combined kinetic and DFT studies on the stabilization of the pyramidal form of H3PO2 at the heterometal site of [Mo3M’S4(H2O)10]4+ clusters (M’= Pd, Ni)
Royal Society of Chemistry (2009)Kinetic and DFT studies have been carried out on the reaction of the [Mo3M’S4(H2O)10]4+ clusters (M’= Pd, Ni) with H3PO2 to form the [Mo3M’(pyr-H3PO2)S4(H2O)9]4+ complexes, in which the rare pyramidal form of H3PO2 is ... -
Computational procedure to an accurate DFT simulation to solid state systems
Elsevier (2019-12)The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform ... -
Crystal structure and theoretical study of IR and 1H and 13C NMR spectra of cordatin, a natural product with antiulcerogenic activity
Wiley (2008)Cordatin is a furan diterpenoid with a clerodane skeleton isolated from Croton palanostigma Klotzsch (Euphorbiaceae). This natural product shows significant antiulcerogenic activity, similar to cimetidine (Tagamet®), a ... -
Luminescence and structural properties of Ca1-xZrO3:Eux: An experimental and theoretical approach
Sao Paulo State University. Institute of Chemistry (2022-04-11)The influence of Eu3+ cations in the host matrix of CaZrO3 was investigated by analyzing its luminescence and structural properties. The Ca1-xZrO3:Eux crystals (x = 0.01, 0.02, 0.04, and 0.08 mol%) were obtained by a simple ... -
Theoretical calculations on aseries of dinuclear vanadium and niobium clusters
Elsevier (2011)Electronic structures of chalcogenide-bridged binuclear clusters of vanadium and niobium with the {M2(μ-Q2)2}4+, {M2(μ-Q)2}4+ and {M2(μ-Q)(μ-Q)2}4+ cores (Q = S, Se, Te) have been studied by density functional theory ... -
Vibrational Raman modes of alamosite (PbSiO3): Combining density functional theory calculations and in situ temperature experiments
Wiley (2023-10-09)Raman vibrational modes, temperature wavenumber coefficients, and isobaric-mode Grüneisen parameters of the monoclinic alamosite (PbSiO3) have beenpioneeringly characterized by combining density functional theory ... -
Zinc-substituted Ag2CrO4: A material with enhanced photocatalytic and biological activity
Elsevier (2020-05-01)In the past years, new environmentally-friendly photocatalysts have been reported, but the realization of efficient visible-light driven photocatalyst with highly active bactericidal and fungicidal activity is still ...