Haddad, Juliana F. S.; Tavares, Sérgio R.; Chiaro, Sandra S. X.; Souza, Wladmir F.; Leitão, Alexandre A.
Computational Studies of MoS 2 Nanotubes for Hydrodesulfurization.
Acs Applied Nano Materials, 2022.
Vaiss, Viviane S.; Fonseca, Carla G.; Antunes, Florence P.N.; Chinelatto JR., Luiz S.; Chiaro, Sandra S.X.; Souza, Wladmir F.; Leitão, Alexandre A.
Experimental and theoretical study of deactivated HDT catalysts by Si species deposited on their surfaces: Models proposition, structural and thermodynamic analysis.
Journal of Catalystis, 2020.
Nangoi, I. M., Faro Jr, A. C., Souza, W. F., Chiaro, S. S., & Leitao, A. A.
Direct comparison among the formation of terephthalate- and carbonate-intercalated Mg-Al-LDH: The influence of the high aluminum content
Applied Clay Science, v. 151, p. 194-200, 2018.
Fonseca, C. G.; Tavares, S. R.; Soares, C. V.; Da Fonseca, B. G.; Henrique, F. J. F. S.; Vaiss, V.; Souza, W. F.; Chiaro, S. S. X.; Diniz, R.; Leitão, A. A.
The role of Zn2+ dopants in the acid-basic catalysis on MgO(001) surface: Ab initio simulations of the dissociative chemisorption of R-O-R’ and R-S-R’ (R, R’, CH3 , C2H5)
Surface Science, v. 661, p. 60-68, 2017.
Nangoi, I.M.; Vaiss, V. S.; Souza, W.F.; Chiaro, S. S. X.; Leitão, A. A.
Theoretical studies of the interaction of terephthalate anion in MgAl-layered double hydroxides
Applied Clay Science, v. 107, p. 131-137, 2015.
Novais, A. F. P.;Vaiss, V. S.; Tavares, S. R.; Chiaro, S. S. X.; Souza, W. F.; Leitão, A. A.
Vacancy formation in MoS2 supported on MgO: Electronic and energetic analysis
Chemical Physics Letters, v. 626, p. 55-62, 2015.
Chagas, L. H.; De Carvalho, G. S. G.; San Gil, R. A. S.; Chiaro, S. S. X.; Leitão, A. A.; Diniz, R.
Obtaining aluminas from the thermal decomposition of their different precursors: An 27Al MAS NMR and X-ray powder diffraction studies
Materials Research Bulletin, v. 49, p. 216-222, 2014.
Chagas, L. H.; De Carvalho, G. S. G.; Do Carmo, W. R.; San Gil, R. A. S.; Chiaro, S. S. X.; Leitão, A. A.; Diniz, R.; De Sena, L. A.; Achete, C. A.
MgCoAl and NiCoAl LDHs synthesized by the hydrothermal urea hydrolysis method: Structural characterization and thermal decomposition
Materials Research Bulletin, v. 64, p. 207-215, 2014.
Ferreira, A. R.; Küçükbenli, E.; Gironcoli, S.; Souza, W. F.; Chiaro, S. S. X.; Konstantinova, E.; Leitão, A. A.
Structural models of activated γ-alumina surfaces revisited: thermodynamics, NMR and IR spectroscopies from ab initio calculations
Chemical Physics, v. 423, p. 62-72, 2013.
Pimentel, H. R. X.; Aguiar, D. L. M.; San Gil, R. A. S.; Souza, E. F.; Ferreira, A. R.; Alencastro, R. B.; Menezes, S. C.; Chiaro, S. S. X.; Leitão, A. A.
17O MAS NMR and first principles calculations of ZrO2 polymorphs
Chemical Physics Letters, v. 555, p. 96-100, 2013.
Martins, M. J. F.; Ferreira, A. R.; Konstantinova, E.; De Abreu, H. A.; Souza, W. F.; Chiaro, S. S. X.; Dias, L. G.; Leitão, A. A.
Interactions Between 1-Butyl-3-Methylimidazolium Tetrafluoroborate Ionic Liquid and c-Al2O3 (100) Surface Calculated by Density Functional Theory
International Journal of Quantum Chemistry v. 112, p. 3234–3239, 2012.
Costa, D. G.; Rocha, A. B.; Souza, W. F.; Chiaro, S. S. X.; Leitão, A. A.
Ab Initio Study of Reaction Pathways Related to Initial Steps of Thermal Decomposition of the Layered Double Hydroxide Compounds
The Journal of Physical Chemistry C, v. 116, p. 13679−13687 2012.
Costa, D. G.; Rocha, A. B.; Souza, W. F.; Chiaro, S. S. X.; Leitão, A. A.
Comparative Structural, thermodynamic and electronic analyses of Zn-Al-An− hydrotalcite-like compounds (An= Cl−, F−, Br−, OH−, CO32− or NO3−): An ab initio study
Applied Clay Science v. 56, p.16–22, 2012.
Costa, D. G.; Rocha, A. B.; Souza, W. F.; Chiaro, S. S. X.; Leitão, A. A.
Ab Initio Simulation of Changes in Geometry, Electronic Structure, and Gibbs Free Energy Caused by Dehydration of Hydrotalcites Containing Cl- and CO3– Counteranions
Journal of Physical Chemistry. B, v. 115, p. 3531-3537, 2011.
Costa, D. G.; Rocha, A. B.; Souza, W. F.; Chiaro, S. S. X.; Leitão, A. A.
Comparative Structural, thermodynamic and electronic analyses of ZnAlAn- hydrotalcite-like compounds (An- = Cl- , F- , Br- , OH- , CO32- or NO3- ): An ab initio study
Applied Clay Science, v. 56, p. 16-22, 2011.
Ferreira, A. R.; Martins, M. J.F.; Konstantinova, E.; Capaz, R. B.; Souza, W. F.; Chiaro, S. S. X.; Leitão, A. A
Direct comparison between two gamma-alumina structural models by DFT calculations
Journal of Solid State Chemistry, v. 184, p. 1105-1111, 2011.
Costa, D. G.; Rocha, A. B.; Diniz, R.; Souza, W. F.; Chiaro, S. S. X.; Leitão, A. A.
Structural Model Proposition and Thermodynamic and Vibrational Analysis of Hydrotalcite-Like Compounds by DFT Calculations
Journal of physical chemistry. C, v. 114, p. 14133-14140, 2010.
Costa, D. G.; Rocha, A. B.; Souza, W. F.; Chiaro, S. S. X.; Leitão, A. A.
Structural and Energetic Analysis of MgxM1-x(OH)2 (M = Zn, Cu or Ca) Brucite-Like Compounds by DFT Calculations
Journal of physical chemistry. C, v. 112, p. 10681-10687, 2008.