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
167 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
108 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
84 2011 Ab initio AR Ferreira, E Küçükbenli, AA Leitao, S de Gironcoli
Physical Review B—Condensed Matter and Materials Physics 84 (23), 235119, 2011
68 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
67 2015 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
64 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
64 2011 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
57 2012 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
51 2018 A DFT+ U study of the Mars Van Krevelen mechanism of CO oxidation on Au/TiO2 catalysts MA Saqlain, A Hussain, M Siddiq, AA Leitao
Applied Catalysis A: General 519, 27-33, 2016
50 2016 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
49 2012 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
46 2009 Encapsulation of essential oils using cinnamic acid grafted chitosan nanogel: Preparation, characterization and antifungal activity SYB de Carvalho, RR Almeida, NAR Pinto, C de Mayrinck, SS Vieira, ...
International Journal of Biological Macromolecules 166, 902-912, 2021
42 2021 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
42 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
40 2016 The elusive structure of magadiite, solved by 3D electron diffraction and model building Y Krysiak, M Maslyk, BN Silva, S Plana-Ruiz, HM Moura, EO Munsignatti, ...
Chemistry of Materials 33 (9), 3207-3219, 2021
39 2021 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
39 2017 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
39 2013 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
38 2014 Structural and Energetic Analysis of Mgx 1−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
38 2008 