Alexandre Amaral Leitão
Alexandre Amaral Leitão
Departamento de Química da UFJF
Verified email at - Homepage
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Comparative Structural, thermodynamic and electronic analyses of ZnAlAn− hydrotalcite-like compounds (An− Cl−, F−, Br−, OH−, CO32− or NO3−): An ab initio study
DG Costa, AB Rocha, WF Souza, SSX Chiaro, AA Leitão
Applied clay science 56, 16-22, 2012
Structural model proposition and thermodynamic and vibrational analysis of hydrotalcite-like compounds by DFT calculations
DG Costa, AB Rocha, R Diniz, WF Souza, SSX Chiaro, AA Leitão
The Journal of Physical Chemistry C 114 (33), 14133-14140, 2010
Direct comparison between two γ‐alumina structural models by DFT calculations
AR Ferreira, MJF Martins, E Konstantinova, RB Capaz, WF Souza, ...
Journal of Solid State Chemistry 184 (5), 1105-1111, 2011
Ab initio Al NMR chemical shifts and quadrupolar parameters for AlO phases and their precursors
AR Ferreira, E Küçükbenli, AA Leitao, S de Gironcoli
Physical Review B 84 (23), 235119, 2011
MgCoAl and NiCoAl LDHs synthesized by the hydrothermal urea hydrolysis method: Structural characterization and thermal decomposition
LH Chagas, GSG De Carvalho, WR Do Carmo, RAS San Gil, SSX Chiaro, ...
Materials Research Bulletin 64, 207-215, 2015
Ab initio simulation of changes in geometry, electronic structure, and gibbs free energy caused by dehydration of hydrotalcites containing Cl− and CO32− counteranions
DG Costa, AB Rocha, WF Souza, SSX Chiaro, AA Leitao
The Journal of Physical Chemistry B 115 (13), 3531-3537, 2011
Solid-state mechanochemical activation of clay minerals and soluble phosphate mixtures to obtain slow-release fertilizers
R Borges, SF Brunatto, AA Leitão, GSG De Carvalho, F Wypych
Clay minerals 50 (2), 153-162, 2015
Density-functional theory simulation of the dissociative chemisorption of water molecules on the MgO (001) surface
RS Alvim, I Borges Jr, DG Costa, AA Leitao
The Journal of Physical Chemistry C 116 (1), 738-744, 2012
Ab initio study of reaction pathways related to initial steps of thermal decomposition of the layered double hydroxide compounds
DG Costa, AB Rocha, WF Souza, SSX Chiaro, AA Leitão
The Journal of Physical Chemistry C 116 (25), 13679-13687, 2012
A DFT+ U study of the Mars Van Krevelen mechanism of CO oxidation on Au/TiO2 catalysts
MA Saqlain, A Hussain, M Siddiq, AA Leitão
Applied Catalysis A: General 519, 27-33, 2016
Theoretical Study of the Reaction between HF Molecules and Hydroxyl Layers of Mg(OH)2
VS Vaiss, RA Berg, AR Ferreira, I Borges Jr, AA Leitão
The Journal of Physical Chemistry A 113 (23), 6494-6499, 2009
Structural models of activated γ-alumina surfaces revisited: Thermodynamics, NMR and IR spectroscopies from ab initio calculations
AR Ferreira, E Küçükbenli, S De Gironcoli, WF Souza, SSX Chiaro, ...
Chemical Physics 423, 62-72, 2013
Experimental and theoretical investigation of tris-(8-hydroxy-quinolinate) aluminum (Alq3) photo degradation
FP Rosselli, WG Quirino, C Legnani, VL Calil, KC Teixeira, AA Leitão, ...
Organic Electronics 10 (8), 1417-1423, 2009
Intercalation of indigo carmine anions into zinc hydroxide salt: A novel alternative blue pigment
SA Maruyama, SR Tavares, AA Leitao, F Wypych
Dyes and Pigments 128, 158-164, 2016
Structural and Energetic Analysis of MgxM1−x(OH)2 (M = Zn, Cu or Ca) Brucite-Like Compounds by DFT Calculations
DG Costa, AB Rocha, WF Souza, SSX Chiaro, AA Leitao
The Journal of Physical Chemistry C 112 (29), 10681-10687, 2008
Van der Waals interactions and the properties of graphite and 2H-, 3R-and 1T-MoS2: A comparative study
FPN Antunes, VS Vaiss, SR Tavares, RB Capaz, AA Leitão
Computational Materials Science 152, 146-150, 2018
Structural and thermodynamic investigation of the hydration-dehydration process of Na+-Montmorillonite using DFT calculations
CG Fonseca, VS Vaiss, F Wypych, R Diniz, AA Leitao
Applied Clay Science 143, 212-219, 2017
Obtaining aluminas from the thermal decomposition of their different precursors: An 27Al MAS NMR and X-ray powder diffraction studies
LH Chagas, GSG De Carvalho, RAS San Gil, SSX Chiaro, AA Leitão, ...
Materials Research Bulletin 49, 216-222, 2014
Sarin degradation using brucite
VS Vaiss, I Borges Jr, AA Leitao
The Journal of Physical Chemistry C 115 (50), 24937-24944, 2011
Ab initio study of layered double hydroxides containing iron and its potential use as fertilizer
PIR Moraes, SR Tavares, VS Vaiss, AA Leitão
The Journal of Physical Chemistry C 120 (18), 9965-9974, 2016
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