| 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 | 157 | 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 | 106 | 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 | 81 | 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—Condensed Matter and Materials Physics 84 (23), 235119, 2011 | 67 | 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 | 63 | 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 | 63 | 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 | 62 | 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 | 57 | 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 Leitao Applied Catalysis A: General 519, 27-33, 2016 | 49 | 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 |
| 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 | 43 | 2018 |
| 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 | 41 | 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 | 39 | 2016 |
| 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 |
| 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 | 38 | 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 | 38 | 2014 |
| 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 | 38 | 2008 |
| 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 | 37 | 2021 |
| Thermally activated surface oxygen defects at the perimeter of Au/TiO 2: a DFT+ U study MA Saqlain, A Hussain, M Siddiq, AR Ferreira, AA Leitão Physical Chemistry Chemical Physics 17 (38), 25403-25410, 2015 | 35 | 2015 |
