Search Results - "Sambrano, J. R."

Electronic and Structural Properties of the (101̅0) and (112̅0) ZnO Surfaces by Marana, N. L, Longo, V. M, Longo, E, Martins, J. B. L, Sambrano, J. R

“…The structural and electronic properties of ZnO (101̅0) and (112̅0) surfaces were investigated by means of density functional theory applied to periodic…”
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Strong violet-blue light photoluminescence emission at room temperature in SrZrO3 : Joint experimental and theoretical study by LONGO, V. M, CAVALCANTE, L. S, VARELA, J. A, LONGO, Elson, ERLO, R, MASTELARO, V. R, DE FIGUEIREDO, A. T, SAMBRANO, J. R, DE LAZARO, S, FREITAS, A. Z, GOMES, L, VIEIRA, N. D

“…Ultrafine ordered and disordered SrZrO3 powders were prepared by the polymeric precursor method. The structural evolution from structural disorder to order was…”
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TiO2 synthesized by microwave assisted solvothermal method: Experimental and theoretical evaluation by Moura, K.F., Maul, J., Albuquerque, A.R., Casali, G.P., Longo, E., Keyson, D., Souza, A.G., Sambrano, J.R., Santos, I.M.G.

“…In this study, a microwave assisted solvothermal method was used to synthesize TiO2 with anatase structure. The synthesis was done using Ti (IV) isopropoxide…”
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Density Functional Theory Study on the Structural and Electronic Properties of Low Index Rutile Surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 Composite Systems by Beltrán, A, Andrés, J, Sambrano, J. R, Longo, E

“…The present study is concerned with the structural and electronic properties of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. Periodic quantum…”
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Toward an Understanding of Intermediate- and Short-Range Defects in ZnO Single Crystals. A Combined Experimental and Theoretical Study by Lima, R. C, Macario, L. R, Espinosa, J. W. M, Longo, V. M, Erlo, R, Marana, N. L, Sambrano, J. R, dos Santos, M. L, Moura, A. P, Pizani, P. S, Andrés, J, Longo, E, Varela, J. A

“…A joint use of experimental and theoretical techniques allows us to understand the key role of intermediate- and short-range defects in the structural and…”
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Controlling the Electronic, Structural, and Optical Properties of Novel MgTiO3/LaNiO3 Nanostructured Films for Enhanced Optoelectronic Devices by Mazzo, T. M, Macario, L. R, Gorup, L. F, Bouquet, V, Députier, S, Ollivier, S, Guilloux-Viry, M, Albuquerque, A. R, Sambrano, J. R, La Porta, F. A, Longo, E

“…This study systematically investigated the electronic, structural, and optical properties of MgTiO3 (MTO), LaNiO3 (LNO), and MgTiO3/LaNiO3 (MTO/LNO)…”
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Electronic, mechanical and piezoelectric properties of glass-like complex Na2Si1−xGexO3 (x = 0.0, 0.25, 0.50, 0.75, 1.0) by Zosiamliana, R, Chettri, B, Fabris, G S L, Sambrano, J R, Abdullaev, Sherzod, Abdurakhmanov, G, Rai, D P

“…Motivated by our previous work on pristine Na2SiO3, we proceeded with calculations on the structural, electronic, mechanical and piezoelectric properties of…”
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Morphological Transformation Network of Nanoparticles via DFT Simulations by Laranjeira, J. A. S, Fabris, G. S. L, Ferrer, M. M, Albuquerque, A. R, Sambrano, J. R

“…The development and advancement of nanomaterials engineering have become essential points in the goal of designing new materials with applications of…”
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Porous silicene and silicon graphenylene-like surfaces: a DFT study by Fabris, G. S. L., Marana, N. L., Longo, E., Sambrano, J. R.

“…Nanoporous single-layers surfaces derived from silicene, named porous silicene (PS) and silicenylene (SC) have been studied via periodic density functional…”
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Electronic, mechanical and piezoelectric properties of glass-like complex Na 2 Si 1- x Ge x O 3 ( x = 0.0, 0.25, 0.50, 0.75, 1.0) by Zosiamliana, R, Chettri, B, Fabris, G S L, Sambrano, J R, Abdullaev, Sherzod, Abdurakhmanov, G, Rai, D P

“…Motivated by our previous work on pristine Na SiO , we proceeded with calculations on the structural, electronic, mechanical and piezoelectric properties of…”
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Decay of photo-induced conductivity in Sb-doped SnO2 thin films, using monochromatic light of about bandgap energy by Floriano, E.A., Scalvi, L.V.A., Sambrano, J.R., de Andrade, A.

“…► Decay of photo-induced conductivity in Sb-doped SnO2, with different light sources, above and below the matrix bandgap. ► Modeling of the decay and…”
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Intense violet-blue photoluminescence in BaZrO3 powders : A theoretical and experimental investigation of structural order-disorder by CAVALCANTE, L. S, SCZANCOSKI, J. C, LONGE, V. M, DE VICENTE, F. S, SAMBRANO, J. R, DE FIGUEIREDO, A. T, DALMASCHIO, C. J, LI, M. Siu, VARELA, J. A, LONGO, E

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Static simulation of bulk and selected surfaces of anatase TiO2 by BELTRAN, A, SAMBRANO, J. R, CALATAYUD, M, SENSATO, F. R, ANDRES, J

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Controlling the Electronic, Structural, and Optical Properties of Novel MgTiO 3 /LaNiO 3 Nanostructured Films for Enhanced Optoelectronic Devices by Mazzo, T. M., Macario, L. R., Gorup, L. F., Bouquet, V., Députier, S., Ollivier, S., Guilloux-Viry, M., Albuquerque, A. R., Sambrano, J. R., La Porta, F. A., Longo, E.

“…This study systematically investigated the electronic, structural, and optical properties of MgTiO 3 (MTO), LaNiO 3 (LNO), and MgTiO 3 /LaNiO 3 (MTO/LNO)…”
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DFT Study of the Reaction between VO2 + and C2H6 by Gracia, L, Andrés, J, Safont, V. S, Beltrán, A, Sambrano, J. R

“…The molecular mechanisms of the reaction VO2 + (1A1/3A‘ ‘) + C2H6 (1Ag) to yield V(OH)2 + (1Σ+/3Σ-) + C2H4 (1Ag) and/or VO+ (1Δ / 3Σ) + H2O (1A1) + C2H4 (1Ag)…”
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Theoretical Study on the Molecular Mechanism for the Reaction of VO2 + with C2H4 by Gracia, L, Sambrano, J. R, Safont, V. S, Calatayud, M, Beltrán, A, Andrés, J

“…The complex reaction between VO2 + (1A1/3A‘ ‘) and C2H4 (1Ag/3A1) to yield VO+ (1Δ/3Σ) and CH3CHO (1A‘/3A‘ ‘) has been studied by means of B3LYP/6-31G* and…”
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Towards an insight on photodamage in hair fibre by UV-light: An experimental and theoretical study by Longo, V. M., da Silva Pinheiro, A., Sambrano, J. R., Agnelli, J. A. M., Longo, E., Varela, J. A.

“…Synopsis Objectives In this research, an experimental and theoretical study was conducted to design a photodegradation mechanism of the amino acid tryptophan…”
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Mechanistic Insights into the Reaction between VO2 + and Propene Based on a DFT Study by Gracia, L, Sambrano, J. R, Andrés, J, Beltrán, A

“…Calculations based on density functional theory have been carried out to investigate the free energy profiles at singlet and triplet electronic states…”
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Thermodynamic and electronic study of Ga1-xMnxN films. A theoretical study by GOMES, M. C, LEITE, D. M. G, SAMBRANO, J. R, DIAS DA SILVA, J. H, DE SOUZA, A. R, BELTRAN, A

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A Theoretical Study on the Gas Phase Reactions of the Anions NbO3 -, NbO5 -, and NbO2(OH)2 - with H2O and O2 by Sambrano, J. R, Gracia, L, Andrés, J, Berski, S, Beltrán, A

“…The potential energy surfaces at the singlet (s) and the triplet (t) electronic states associated with the gas-phase ion/molecule reactions of NbO 3 - , NbO 5…”
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