Listar por autoría "51552bbe-b4a9-4411-8f7a-776f24593bc9"
Mostrando ítems 1-20 de 86
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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 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 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 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 Tale of Reactive Oxygen Species on the Ag3PO4(110) Surface
Lipsky, Felipe; da Silveira Lacerda, Luis Henrique; Gracia, Lourdes; G Foschiani, Beatriz; Assis, Marcelo de; Oliva, Mónica; Longo, Elson; Andres, Juan; San-Miguel, Miguel A. American Chemical Society (2023-12-07)Herein, we report a study of Ag3PO4 microcrystals in the accomplishment of their enhanced degradation process and bactericidal activity. Based on experimental results and density functional theory free energy profiles, we ... -
A theoretical and experimental investigation of hetero- vs. homo-connectivity in barium silicates
Moulton, Benjamin; Gomes, Eduardo O.; Cunha, Thiago R.; Doerenkamp, Carsten; Gracia, Lourdes; Eckert, Hellmut; Andres, Juan; Pizani, Paulo Sergio Mineralogical Society of America (2022-04)Barium silicates may be found in contact aureoles and are used in several important technologies (e.g., LEDs). The BaO-SiO2 system stabilizes 13 crystalline phases with different silicate tetrahedral and connectivity ... -
A theoretical study on the photoluminescence of SrTiO<sub>3</sub>
Gracia, Lourdes; Andres, Juan; Longo, V. M.; Varela, José A.; Longo, Elson Elsevier (2010)This Letter deals with the assignment of photoluminescence (PL) emission spectra of SrTiO<sub>3</sub>. Ideal and distorted structures of SrTiO <sub>3</sub> model systems have been selected to localize and characterize at ... -
A Theoretical Study on the Pressure-Induced Phase Transitions in the Inverse Spinel Structure Zn2SnO4
Gracia, Lourdes; Beltran, Armando; Andres, Juan ACS (2011-03)The structural and electronic properties of Zn2SnO4 under high pressure have been investigated using the density functional formalism under the nonlocal B3LYP approximation. We have determined its stability against ... -
An Experimental and Computational Study of β-AgVO3: Optical Properties and Formation of Ag Nanoparticles
Oliveira, Regiane; Assis, Marcelo de; Teixeira, Mayara Mondego; Penha da Silva, Maya Dayana; Siu Li, Maximo; Andres, Juan; Gracia, Lourdes; Longo, Elson ACS Publications (2016-05-19)This article aims to gather together in one place and for first time the formation process of Ag nanoparticles (NPs) on β-AgVO3 crystals, driven by an accelerated electron beam from an electronic microscope under high ... -
An experimental and theoretical investigation on the optical and photocatalytic properties of ZnS nanoparticles
La Porta, Felipe A.; Nogueira, A. E.; Gracia, Lourdes; Pereira, W. S.; Botelho, Gleice; Mulinari, Tatiana A.; Andres, Juan; Longo, Elson 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 ... -
CaSO4 and its pressure-induced phase transitions. A density functional theory study
Gracia, Lourdes; Beltran, Armando; Errandonea, Daniel; Andres, Juan American Chemical Society (2012-02)Theoretical investigations concerning possible calcium sulfate, CaSO4, high-pressure polymorphs have been carried out. Total-energy calculations and geometry optimizations have been performed by using density functional ... -
Characterization of the TiSiO4 structure and its pressure-induced phase transformations: density functional theory study
Gracia, Lourdes; Beltran, Armando; Errandonea, Daniel American Physical Society (2009)Theoretical investigations concerning the possible titanium silicate polymorphs have been performed using density functional theory at B3LYP level. Total-energy calculations and geometry optimizations have been carried ... -
Chemical structure and reactivity by means of quantum chemical topology analysis
Andres, Juan; Gracia, Lourdes; González Navarrete, Patricio; Safont Villarreal, Vicent Sixte Elsevier (2015-02)Chemical structure and bonding are key features and concepts in chemical systems which are used in deriving structure–property relationships, and hence in predicting physical and chemical properties of compounds. Even ... -
Compression of scheelite-type SrMoO4 under quasi-hydrostatic conditions: Redefining the high-pressure structural sequence
Errandonea, Daniel; Gracia, Lourdes; Lacomba Perales, R.; Polian, A.; Chervin, J. C. American Institute of Physics (2013)The high-pressure behavior of tetragonal SrMoO4 was analyzed by Raman and optical-absorption measurements. Pressures up to 46.1 GPa were generated using diamond-anvil cells and Ne or N2 as quasi-hydrostatic pressure-transmitting ... -
Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25
Teixeira, Mayara Mondego; Oliveira, Regiane; Carvalho de Oliveira, Marisa; Ribeiro, Renan; de Lazaro, Sergio Ricardo; Li, Maximo Siu; Chiquito, Adenilson J.; Gracia, Lourdes; Andres, Juan; Longo, Elson American Chemical Society (2018-11)In this paper, we present a combined experimental and theoretical study to disclose, for the first time, the structural, electronic, and optical properties of Ca10V6O25 crystals. The microwave-assisted hydrothermal (MAH) ... -
Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster
González Navarrete, Patricio; Gracia, Lourdes; Calatayud Antonino, Mónica; Andres, Juan Wiley (2010-10)Density functional theory was used to study the mechanism for the oxidation of methanol to formaldehyde. A vanadium oxide cluster O[DOUBLE BOND]V(OH)3 has been utilized to represent the catalytic system under hydrated ... -
Disclosing the Electronic Structure and Optical Properties of Ag4V2O7 crystals: Experimental and Theoretical Insights
Oliveira, Regiane; Gracia, Lourdes; Assis, Marcelo de; Siu Li, Maximo; Andres, Juan; Longo, Elson; Cavalcante, Laécio Santos Royal Society of Chemistry (2016)This work combines experimental and computational techniques to exploit the best of both methodologies and thus provide a tool for understanding the geometry, cluster coordination, electronic structure, and optical ...