Listar por tema "DFT"
Mostrando ítems 1-20 de 20
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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 ... -
Algunas técnicas matemáticas en la comprensión de datos. Aplicación en imágenes digitales.
Universitat Jaume I (2018-07)Este documento contiene un resumen de las tareas realizadas en mi estancia en prácticas junto Francesc Alted, así como un desarrollo teórico de técnicas matemáticas aplicadas a la compresión de imágenes. Durante mi ... -
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 ... -
Avaliação teórica da atividade de formação de espécies reativas de oxigênio sobre fosfato de prata: efeito de morfologia e estrutura eletrônica.
Universitat Jaume I (2024-06-21)This study explored the surface properties of silver phosphate (Ag3PO4) through density functional theory (DFT) simulations. It aimed to identify the morphology optimizing photocatalytic activity and investigate the influence ... -
Brønsted acid catalyzed Prins-Ritter reaction for selective synthesis of terpenoid-derived 4-amidotetrahydropyran compounds
Elsevier (2023-01-05)A number of SO3H-functionalized solids (biochar, montmorillonites, carbon and halloysite nanotubes) has been studied as catalysts in the cascade Prins-Ritter reaction of (-)-isopulegol with benzaldehyde and acetonitrile ... -
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 ... -
Electronic and magnetic factors in the design of optimum catalysts for hydrogen fuel cells
Universitat Jaume I (2022-02-24)Fuel cells represent one of the most promising energy storage system nowadays. Nonetheless, several obstacles need to be overcome in order to commercially exploit this technology. One of them lies in the efficiency loss ... -
Estudis teòrics de clusters, superfícies i cristalls d'òxids metàl.lics. Propietats estructurals, electròniques i catalítiques
Universitat Jaume I (2001-06-27)La present tesi doctoral tracta la modelitzacio de diferents estats de la materia: clusters o agregats, superficies i cristalls d'oxids metal.lics. Els metodes disponibles per abordar cada sistema han estat breument descrits, ... -
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 ... -
Morfología y propiedades estructurales de óxidos metálicos complejos: Un enfoque teórico y experimental
Universitat Jaume I (2018-07-18)La presente Tesis Doctoral constituye en una investigación interdisciplinaria, tanto fundamental como aplicada, de los óxidos ternarios complejos: BaMoO4, CaMoO4, ZnMoO4, ZnMoO4:Eu3+, BaWO4, BaW1-xMoxO4 (x=0.25,0.50,0.75), ... -
On the role of multifunctional ionic liquids for the oxidative carboxylation of olefins with carbon dioxide
Elsevier (2023-03-23)Ionic liquids (ILs) are catalysts with profound effects on the activity and selectivity for the transformation of CO2. In particular, highly functionalisable and immobilisable imidazolium based ILs (ImILs) activate CO2 ... -
Recent Developments in the Modelling of Heterogeneous Catalysts for CO2 Conversion to Chemicals
Wiley-VCH Verlag (2020-04-06)Density functional theory (DFT) of the CO2 behavior on the catalyst surface provides valuable insights about the C=O bond activation, information about adsorption and dissociation of CO2, understanding the elementary steps ... -
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 ...