Publicaciones 2019

Towards enhancing the magnetic properties by morphology control of AtiO₃ (A=Mn, Fe, Ni) multiferroic materials

AUTHORS: R. A. P. Ribeiro; L. H. S. Lacerda; E. Longo; J. Andrés; S. R. de Lázaro

REFERENCE: Journal of Magnetism and Magnetic Materials, 475, 544 – 549 (2019).

Proof of concept studies directed towards the formation of metallic Ag nanostructures from Ag₃PO₄ induced by electron beam And femtosecond laser

AUTHORS: C.C. dos Santos; M. de Assis; T. R. Machado; P. F. S. Pereira; G. Mínguez-Vega; E. Cordoncillo; H. Beltrán-Mir; C. Doñate-Buendía; J. Andrés; E. Longo

REFERENCE: Particle and Particle Systems Characterization, 36 – 6, 1800533 (2019).

In Situ Growth of Bi Nanoparticles on NaBiO₃, δ- and β-Bi₂O₃ Surfaces: Electron Irradiation and Theoretical Insights

AUTHORS: M. Assis; M. C. de Oliveira; T. R. Machado; N. G. Macedo; J. P. C. da Costa; L. Gracia; J. Andrés; E. Longo

REFERENCE: The Journal of Physical Chemistry C, 123 – 8, 5023 – 5030 (2019).

Geometry, electronic structure, morphology, and photoluminescence emissions of BaW_1-xMo_xO₄ (x= 0, 0.25, 0.50, 0.75 And 1) solid solutions: Theory and experiment in concert

AUTHORS: M. C. Oliveira; J. Andrés; L. Gracia; M. S. M. P de Oliveira; J. M. R. Mercury; E. Longo; I. C. Nogueira

REFERENCE: Applied Surface Science, 463, 907 – 917 (2019).

Computational procedure to an accurate DFT simulation to solid state systems

AUTHORS: E. O. Gomes; G. S. L. Fabris; M. M. Ferrer; F. V. Motta; M. R. D. Bomio; J. Andrés; E. Longo; J. R. Sambrano

REFERENCE: Computer Material Science, 170, 109176 (2019).

Polymorphs of ZnV₂O₆ under Pressure: A First-Principle Investigation

AUTHORS: A. Beltrán; L. Gracia; J. Andrés

REFERENCE: The Journal of Physical Chemistry C. 123 – 5, 3239 – 3253 (2019).

Laser and electron beam-induced formation of Ag/Cr structures on Ag₂CrO₄

AUTHORS: P. A. Lemos; G. S. Silva; R. A. Roca; M. Assis; R. Torres-Mendieta; H. Beltrán-Mir; G. Mínguez-Vega; E. Cordoncillo; J. Andrés; E. Longo

REFERENCE: Physical Chemistry Chemical Physics, 21, 6101-6111 (2019).

Tailoring the Bactericidal Activity of Ag Nanoparticles/α-Ag₂WO₄ Composite Induced by Electron Beam and Femtosecond Laser Irradiation: Integration of Experiment and Computational Modeling

AUTHORS: N. G. Macedo; T. R. Machado; R. A. Roca; M. Assis; C. C. Foggi; V. Puerto-Belda; G. Mínguez-Vega; A. Rodrigues; M. A. San-Miguel; E. Cordoncillo; H. Beltrán-Mir; J. Andrés; E. Longo.

REFERENCE: ACS Applied Bio Materials, 2 – 2, 824 – 837 (2019).

α-AgVO₃ Decorated by Hydroxyapatite (Ca₁₀(PO₄)₆(OH)₂): Tuning Its Photoluminescence Emissions and Bactericidal Activity

AUTHORS: J. S. da Silva; T. R. Machado; T. A. Martins; M. Assis; C. C. Foggi; N. G. Macedo; H. Beltrán-Mir; E. Cordoncillo; J. Andrés; E. Longo

REFERENCE: Inorganic Chemistry 58, 5900 – 5913 (2019).

Connecting Theory with Experiment to Understand the Sintering Processes of Ag Nanoparticles

AUTHORS: E. Z. da Silva; G. M. Faccin; T. R. Machado; N. G. Macedo; M. de Assis; S. Maya-Johnson; J. C. Sczancoski; J. Andrés; E. Longo; M. A. San-Miguel

REFERENCE: The Journal of Physical Chemistry C, 123 – 17, 11310 – 11318 (2019).

Nine questions on energy decomposition analysis

AUTHORS: J. Andrés; P. W. Ayers; R. A. Boto; R. Carbo-Dorca; H. Chermette; J. Cioslowski; J. Contreras-Garcia; D. L. Cooper; G. Frenking; C. Gatti; F. Heidar-Zadeh; L. Joubert; A. M. Pendas; E. Matito; I. Mayer; A. J. Misquitta; Y. Mo; J. Pilme; P. L. A. Popelier; M. Rahm; E. Ramos-Cordoba; P. Salvador; W. H. E. Schwarz; S. Shahbazian; B. Silvi; M. Sola; K. Szalewicz; V. Tognetti; F. Weinhold; E. L. Zins

REFERENCE: Journal of Computational Chemistry, 40 – 26, 2248 – 2283 (2019).

Ag Nanoparticles/alpha-Ag₂WO₄ Composite Formed by Electron Beam and Femtosecond Irradiation as Potent Antifungal and Antitumor Agents

AUTHORS: M. Assis; T. Robeldo; C. C. Foggi; A. M. Kubo; G. Minguez-Vega; E. Condoncillo; H. Beltran-Mir; R. Torres-Mendieta; J. Andrés; M. Oliva; C. E. Vergani; P. A. Barbugli; E. R. Camargo; R. C. Borra; E. Longo

REFERENCE: Scientific Reports, 9, 9927 (2019).

Evidence for the formation of metallic In after laser irradiation of InP

AUTHORS: L. Cabral; J. Andrés; T. R. Machado; A. Picinin; J. P. Rino; V. Lopez-Richard; E. Longo; A. F. Gouveia; G. E. Marques; E. Z. da Silva; M. A. San-Miguel

REFERENCE: Journal of Applied Physics, 126, 025902 (2019).

Understanding the White-Emitting CaMoO₄ Co-Doped Eu³⁺, Tb³⁺, and Tm³⁺ Phosphor through Experiment and Computation

AUTHORS: R. L. Tranquilin; L. X. Lovisa; C. R. R. Almeida; C. A. Paskocimas; M. S. Li; M. C. Oliveira; L. Gracia; J. Andrés; E. Longo; F. .V. Motta; M. R. D. Bomio

REFERENCE: Journal of Physical Chemistry C, 123 – 30, 18536 – 18550 (2019).

Joint Theoretical and Experimental Study on the La Doping Process in In₂O₃: Phase Transition and Electrocatalytic Activity

AUTHORS: S. C. S. Lemos; E. Nossol; J. L. Ferrari; O. Gomes; J. Andrés; L. Gracia; I. Sorribes; R.C. Lima

REFERENCE: Physical Chemistry Chemical Physics, 21 – 31, 17221 – 17231 (2019).

On the catalytic transfer hydrogenation of nitroarenes by a cubane-type Mo₃S₄ cluster hydride: disentangling the nature of the reaction mechanism

AUTHORS: V. S. Safont; I. Sorribes; J. Andrés; R. Llusar, M. Oliva; M. R. Ryzhikov

REFERENCE: Physical Chemistry Chemical Physics, 21 – 31, 17221 – 17231 (2019).

Unveiling the Efficiency of Microwave-Assisted Hydrothermal Treatment for the Preparation of SrTiO₃ Mesocrystals

AUTHORS: L. F. da Silva; A. C. Catto; W. Avansi Jr; A. Mesquita; L. J. Q. Maia; O. F. Lopes; M. Siu Li; M. L. Moreira; E. Longo; J. Andrés; V. R. Mastelaro

REFERENCE: Physical Chemistry Chemical Physics, 21, 22031 – 22038 (2019).

How effectively bonding evolution theory retrieves and visualizes curly arrows: The cycloaddition reaction of cyclic nitrones

AUTHORS:A. I. Adjieufack; M. M. Bake; J. K. Mbadcam; I. M. Ndassa; J. Andrés; M. Oliva; V. S. Safont

REFERENCE: International Journal of Quantum Chemistry, 119 – 19, 25985 (2019).

Química Teórica y Computacional

grupo de investigación