Listar por autoría "888a7e29-8b41-4f10-81b0-9fade4f2abcd"
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A 3D platform for the morphology modulation of materials: first principles calculations on the thermodynamic stability and surface structure of metal oxides: Co3O4, α-Fe2O3, and In2O3
Ferrer, M. M.; Gouveia, Amanda; Gracia, Lourdes; Longo, Elson; Andres, Juan IOP Publishing (2016)Essentially, the exposed crystal planes of a given material, which primarily determine their morphology, tremendously affect its behavior. First principle calculations, based on the Wulff construction model and broken ... -
A bonding evolution analysis for the thermal Claisen rearrangement: an experimental and theoretical exercise for testing the electron density flow
González Navarrete, Patricio; Andres, Juan; Safont Villarreal, Vicent Sixte Royal Society of Chemistry (2018)A comprehensive theoretical investigation of the thermal Claisen rearrangement of allyl vinyl ether (AVE) to allylacetaldehyde has been carried out. We present the use of the electron localization function (ELF) to monitor ... -
A bonding evolution theory study of the reaction between methylidyne radical, CH(X2Π), and cyclopentadiene, C5H6
Andres, Juan; Safont Villarreal, Vicent Sixte; Oliva, Mónica; Caster, Kacee; Goulay, Fabien Wiley (2022-02-01)In the present work, bonding evolution theory (BET) is applied to gain insight about the complex reaction between methylidyne radical, CH (X2 Π) and cyclopentadiene, C5H6. The novelty of this work is that all reaction ... -
A Chemical-Pressure-Induced Phase Transition Controlled by Lone Electron Pair Activity
Gomes, Eduardo O.; Gouveia, Amanda; Gracia, Lourdes; Lobato, Alvaro; recio, jose manuel; Andres, Juan American Chemical Society (2022-10-17)The chemical pressure approach offers a new paradigm for property control in functional materials. In this work, we disclose a correlation between the β → α pressure-induced phase transition in SnMoO4 and the substitution ... -
A Combined Experimental and Theoretical Study on the Formation of Ag Filaments on β-Ag 2 MoO 4 Induced by Electron Irradiation
Andres, Juan; Ferrer, Mateus M.; Gracia, Lourdes; Beltran, Armando; Longo, V. M.; Cruvinel, Guilherme Henrique; Tranquilin, R. L.; Longo, Elson Wiley-VCH Verlag (2015)A combined experimental and theoretical study is presented to understand the novel observed nucleation and early evolution of Ag fi laments on β-Ag 2 MoO 4 crystals, driven by an accelerated electron beam from an electronic ... -
A combined theoretical and experimental study of electronic structure and optical properties of β-ZnMoO4 microcrystals
Cavalcante, Laécio Santos; Moraes, E.; Almeida, M.A.P.; Dalmaschio, C.J.; Batista, N.C.; Varela, José A.; Longo, Elson; Siu Li, Maximo; Andres, Juan; Beltran, Armando 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 description of the formation and growth processes of CaTiO3 mesocrystals: a joint experimental and theoretical approach
Moreira, Mario Lucio; Bordin, José Rafael; Andres, Juan; Varela, José A.; Longo, Elson Royal Society of Chemistry (2020)In this paper, we report on a combined experimental and theoretical study conducted in order to rationalize the formation and growth mechanism of CaTiO3 mesocrystals through the microwave-assisted hydrothermal synthesis ... -
A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials
Ribeiro, Renan; Longo, Elson; Andres, Juan; de Lazaro, Sergio Ricardo Royal Society of Chemistry (2018)In order to achieve deep insight into the multiferroic behavior and electronic properties of intrinsic oxygen vacancies in ATiO3 (A = Mn, Fe, Ni), first-principles calculations based on hybrid density functional theory ... -
A DFT study of methanol dissociation on isolated vanadate groups
Gracia, Lourdes; González Navarrete, Patricio; Calatayud Antonino, Mónica; Andres, Juan Elsevier (2008)Molecular and dissociative adsorption processes of methanol on isolated vanadate groups have been studied by means of density functional theory calculation at the B3LYP computing level. The catalyst is represented by an ... -
A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions
La Porta, Felipe A.; Gracia, Lourdes; Andres, Juan; Sambrano, Julio; Varela, José A.; Longo, Elson 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 DFT study of the reactivity indexes of ionic [4 + 2+] Diels-Alder cycloaddition to nitrilium and immonium ions
Castillo, Raquel; Andres, Juan Bentham Science Publishers (2011-02)The global electrophilicity index, defined within the conceptual density functional theory (DFT), was used to classify the dienes and dienophiles currently used in Diels-Alder reactions on a unique scale of electrophilicity. ... -
A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation
da Silveira Lacerda, Luis Henrique; Longo, Elson; Andres, Juan; San-Miguel, Miguel A. 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 joint computational and experimental study of a novel dioxomolybdenum(VI) complex bearing chiral N,N-dimethyllactamide ligand
Andres, Juan; Ronil Sensato, Fabricio; Bezerra Cass, Quezia; Rebelo Lopes, Bianca; Campos Lourenço, Tiago; Zukerman-Schpector, Julio; Tiekink, Edward R.T.; Longo, Elson Elsevier (2011)A new cis-dioxomolybdenum complex MoO2(DMLA)2 (DMLA = N,N-dimethyllactamide) has been synthesized and characterized by X-ray crystallography, H NMR and IR spectroscopies and electronic structure calculations at DFT/B3LYP ... -
A joint experimental and theoretical study on the electronic structure and photoluminescence properties of Al2(WO4)3 powders
Batista, F. M.C.; La Porta, Felipe A.; Gracia, Lourdes; Cerdeiras, E.; Mestres, L.; Siu Li, Maximo; Batista, N.C.; Andres, Juan; Longo, Elson; Cavalcante, Laécio Santos Elsevier (2015-02)In this paper, aluminum tungstate Al2(WO4)3 powders were synthesized using the co-precipitation method at room temperature and then submitted to heat treatment processes at different temperatures (100, 200, 400, 800, and ... -
A Joint Experimental and Theoretical Study on the Nanomorphology of CaWO4 Crystals
Longo, V. M.; Gracia, Lourdes; Stroppa, Daniel G.; Cavalcante, Laécio Santos; Orlandi, Marcelo; Ramírez, Antonio J.; Leite, Edson R.; Andres, Juan; Beltran, Armando; Varela, José A.; Longo, Elson ACS (2011-08)By the joint use of experimental techniques such as field emission scanning electron microscopy (FEG-SEM), transmission electron microscopy (TEM), and high resolution transmission electron microscopy (HR-TEM) and ab initio ... -
A novel approach to obtain highly intense self-activated photoluminescence emissions in hydroxyapatite nanoparticles
Machado, Thales Rafael; Sczancoski, Júlio César; Beltrán Mir, Héctor; Costa Nogueira, Içamira; Siu Li, Maximo; Andres, Juan; Cordoncillo, Eloisa; Longo, Elson Elsevier (2017-05)Defect-related photoluminescence (PL) in materials have attracted interest for applications including near ultraviolet (NUV) excitable light-emitting diodes and in biomedical field. In this paper, hydroxyapatite [Ca10(PO4)6(OH)2] ... -
A novel ozone gas sensor based on one-dimensional (1D) α-Ag2WO4 nanostructures
Da Silva, Luis F.; Catto, Ariadne C.; Avansi, Waldir; Cavalcante, Laécio Santos; Andres, Juan; Aguir, Khalifa; Mastelaro, Valmor Roberto; Longo, Elson Royal Society of Chemistry (2014-01)This paper reports on a new ozone gas sensor based on α-Ag2WO4 nanorod-like structures. Electrical resistance measurements proved the efficiency of α-Ag2WO4 nanorods, which rendered good sensitivity even for a low ozone ... -
A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid
Nahum Alves, Cláudio; Martí Forés, Sergio; Castillo, Raquel; Andres, Juan; Moliner, Vicent; Tuñón, Iñaki; Silla, Estanislao (2008)Integrase (IN) is one of the three human immunodeficiency virus type 1 (HIV-1) enzymes essential for effective viral replication. Recently, mutation studies have been reported that have shown that a certain degree of viral ... -
A relationship between structural and electronic order–disorder effects and optical properties in crystalline TiO2 nanomaterials
Silva Junior, E.; La Porta, Felipe A.; Liu, M.S.; Andres, Juan; Varela, José A.; Longo, Elson Royal Society of Chemistry (2015)The focus of this paper is on the analysis of the structural and electronic order–disorder effects at long, medium and short ranges of titanium dioxide (TiO2) nanoparticles synthesized by the sol–gel process followed by ... -
A scalable electron beam irradiation platform applied for allotropic carbon transformation
De Campos da Costa, Joao Paulo; Teodoro , Vinícius; Assis, Marcelo de; Bettini, Jefferson; Andres, Juan; Pereira do Carmo, Joao Paulo; Longo, Elson Elsevier (2021-04-15)The design of solid-state materials whose properties and functions can be manipulated in a controlled manner by the application of electron beam irradiation is important in modern materials chemistry and physics. In this ...