94
Báfero, Gabriel B. ; Silva, Bruna Nádia N. ; Leitão, Alexandre A. ; Pastore, Heloise O.
The behavior of aluminum sites in H-[Al]-RUB-18 catalysts: A theoretical-experimental investigation.
Molecular Catalysis, 2023.
93
Lima, Larissa L.; Tavares, Sérgio R.; Soares, Carla V.; Maurin, Guillaume; Leitão, Alexandre A.; Pastore, Heloise O.
A systematic first-principles exploration of the impact of metal doping on the electronic properties of MOF MIP-177(Ti).
Microporous and Mesoporous Materials, 2023.
92
Almeida, Regiamara R.; Pinto, Natália A. R.; Soares, Isabela C.; Clarindo Ferreira, Letícia B.; Lima, Larissa L.; Leitão, Alexandre A.; Guimarães, Luiz Gustavo L.
Production and physicochemical properties of fungal chitosans with efficacy to inhibit mycelial growth activity of pathogenic fungi.
Carbohydrate Research, 2023.
91
Alvim, Raphael S.; Borges Jr., Itamar; Alves, Rita M. B.; Capaz, Rodrigo B. ; Leitão, Alexandre A.
CO adsorption on MgO thin-films: formation and interaction of surface charged defects.
Physical Chemistry Chemical Physics, 2023.
90
Silva, Bruna Nádia N.; Pastore, Heloise O.; Leitão, Alexandre A.
The role of hydration water in inorganic M+n -magadiites (M+n = K+, Ca+2, Mg+2): Advances in structural and electronic analysis by DFT calculations.
Applied Clay Science, 2023.
89
Brant Carvalho, Paulo H. B.; Mace, Amber; Nangoi, Inna Martha; Leitão, Alexandre A.; Tulk, Chris A.; Molaison, Jamie J.; Andersson, Ove; Lyubartsev, Alexander P.; Häussermann, Ulrich.
Exploring High-Pressure Transformations in Low-Z (H2, Ne) Hydrates at Low Temperatures.
Crystals, 2022.
88
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.
87
Lavén, Rasmus; Moraes, Pedro Ivo R.; Sannemo Targama, Michael; Karlsson, Maths; Leitão, Alexandre A.; Brant Carvalho, Paulo H. B.; Parker, Stewart F.; Häussermann, Ulrich; Vekilova, Olga Yu.
Vibrational properties of SrVO2 with large spin-phonon coupling.
Physical Review Materials, 2022.
86
Chagas, Poliane; Oliveira, Cinthia C.; Leitão, Alexandre A.; Lima, Larissa L.; Portilho, Márcio F.; Oliveira, Luiz C.A.
Waste glycerol conversion on pilot scale continuous process by Al-modified mesoporous SiO2 catalysts.
Journal of Environmental Chemical Engineering, 2022.
85
Silva, Bruna Nádia N.; Pastore, Heloise O.; Leitão, Alexandre A.
The steps of thermal treatment of Na-magadiite: a computational study using ab initio DFT calculations.
Physical Chemistry Chemical Physics, 2022.
84
Ko, Youngsang; Bae, Eun Jin; K Chitale, Sachin; Soares, Carla Vieira; Leitão, Alexandre A.; Kim, Min-Kun; Chang, Jong-San; Maurin, Guillaume; Ryu, Sam Gon; Lee, U-Hwang.
Washable and Reusable Zr-Metal-Organic Framework Nanostructure/Polyacrylonitrile Fibrous Mats for Catalytic Degradation of Real Chemical Warfare Agents.
Acs Applied Nano Materials, 2022.
83
Tavares, Sérgio R.; Moraes, Pedro Ivo R.; Leitão, Alexandre A. Leitão.
DFT and force-field based MD simulations of formamide intercalation in LDH and its exfoliated form
Applied Surface Science, 2021.
82
Marques, Rafael; Lima, Nerilson M.; Cantarino, Luiz Felipe; De Carvalho, Gustavo S.G.; Leitão, Alexandre A.; Do Lago, Claudimir Lúcio; De Oliveira, Marcone A.L.
[3-(Methacryloxy)propyl]trimethoxysilane-based monolithic stationary phases for capillary-scale chromatography and their characterization by contactless conductivity detection and solid-state NMR spectroscopy
Microchemical Jornal, 2021.
81
Brant Carvalho, Paulo H. B.; Mace, Amber; Andersson, Ove; Tulk, Chris A.; Molaison, Jamie; Lyubartsev, Alexander P.; Nangoi, Inna M.; Leitão, Alexandre A.; Häussermann, Ulrich .
Pressure-induced amorphization of noble gas clathrate hydrates
Physical Review B, 2021.
80
Yaşar Krysiak, Marcel Maslyk, Bruna Nádia Silva, Sergi Plana-Ruiz, Hipassia M. Moura, Erica O. Munsignatti, Viviane S. Vaiss, Ute Kolb, Wolfgang Tremel, Lukáš Palatinus, Alexandre Amaral Leitão, Bernd Marler, and Heloise O. Pastore.
The Elusive Structure of Magadiite, Solved by 3D Electron Diffraction and Model Building
Chemistry of Materials, 2021.
79
Granato, Álisson Silva; De Carvalho, Gustavo S. Gonçalves; Fonseca, Carla G.; Adrio, Javier; Leitão, Alexandre A.; Amarante, Giovanni Wilson.
On the mixed oxides-supported niobium catalyst towards benzylamine oxidation.
Catalysis Today, 2021.
78
Dill, Laís; Kochepka, Débora; Lima, Larissa; Leitão, Alexandre; Wypych, Fernando; Cordeiro, Claudiney.
Brazilian Mineral Clays: Classification, Acid Activation and Application as Catalysts for Methyl Esterification Reactions.
Journal of the Brazilian Chemical Society, 2021.
77
Brant Carvalho, Paulo H. B.; Moraes, Pedro Ivo R.; Leitão, Alexandre A.; Andersson, Ove; Tulk, Chris A.; Molaison, Jamie; Lyubartsev, Alexander P.; Häussermann, Ulrich.
Structural investigation of three distinct amorphous forms of Ar hydrate.
RSC Advances, 2021.
76
De Carvalho, Stephanne Yonara Barbosa; Almeida, Regiamara Ribeiro; Pinto, Natália Aparecida Rocha; De Mayrinck, Caroline; Vieira, Sara Silveira; Haddad, Juliana Fischer; Leitão, Alexandre Amaral; Guimarães, Luiz Gustavo de L.
Encapsulation of essential oils using cinnamic acid grafted chitosan nanogel: Preparation, characterization and antifungal activity.
International Journal of Biological Macromolecules, 2021.
75
Tavares, Sérgio R.; Carvalho, Charles; Mantovani, Karen M.; Wypych, Fernando; Nakagaki, Shirley; Leitão, Alexandre A.
Adsorption of an iron(III)porphyrin onto a 2:1 Zn/Al-CO3 layered double hydroxide and its use as an oxidation catalyst with different counter ions: An experimental and DFT study.
Applied Clay Science, 2020.
74
Tavares, Sérgio R.; Haddad, Juliana F.S.;Moraes, Pedro Ivo R; Leitão, Alexandre A.
Computational exploration of the anion exchange on the basal surface of layered double hydroxides by molecular dynamics.
Applied Surface Science, 2020.
73
Álisson Silva Granato; Gustavo S. Gonçalves de Carvalho; Carla G. Fonseca; Javier Adrio Alexandre A. Leitão; Giovanni Wilson Amarante
On the mixed oxides-supported niobium catalyst towards benzylamine oxidation
Catalysis Today, 2020.
72
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.
71
Tavares, Sérgio R.; Nangoi, Inna M.; Leitão, Alexandre A.
Computational investigation of two-dimensional LDHs and the modification of their electronic structure induced by defects.
Applied Surface Science, 2020.
70
Silva, Bruna Nádia N.; Tavares, Sérgio R.; Leitão, Alexandre A.
Exfoliation of zirconium aminophosphonates: investigation into their electronic structures by ab initio calculations.
New Journal of Chemistry, 2020.
69
Barbosa, Anna Carolina de A.; Fonseca, Carla G.; Wypych, Fernando; Leitão, Alexandre A.
Structural analysis of dehydrated gibbsite-based layered double hydroxides Li-Al-X (X = F − , Cl − , Br − , I− , OH − , NO 3 − , CO 3).
New Journal of Chemistry, 2020.
68
Torres, Ketheny G.; Almeida, Regiamara R.; De Carvalho, Stephanne Y.B.; Haddad, Juliana F.; Leitão, Alexandre A.; De L. Guimarães, Luiz Gustavo .
Synthesis and characterization of dihydrocaffeic acid grafted chitosan nanogel for nanoencapsulation of Matricaria recutita essential oil.
Materials Today Communications, 2020.
67
Soares, C. V., Maurin, G., & Leitão, A. A.
Computational Exploration of the Catalytic Degradation of Sarin and Its Simulants by a Titanium Metal–Organic Framework
The Journal of Physical Chemistry C, 2019.
66
Tavares, S. R., Moraes, P. I. R., Capaz, R. B., & Leitão, A. A
Novel 2D materials from exfoliation of layered hydroxide salts: A theoretical study
Applied Surface Science, v. 483, p. 762-771, 2019
65
Fonseca, C. G., Silva, B. N. N., Haddad, J. F., Lima, L. L., Moraes, P. I. R., Vaiss, V. S., & Leitão, A. A.
DFT simulations of dissociative chemisorption of sulfur-, nitrogen- and oxygen-containing molecules on mixed oxides with Mg, Al and Zn
Applied Surface Science, v. 484, p. 524-533, 2019.
64
Soares, C. V., Leitão, A. A., & Maurin, G.
Computational evaluation of the chemical warfare agents capture performances of robust MOFs
Microporous and Mesoporous Materials, v. 280, p. 97-104, 2019.
63
Moraes, P. I. R., Wypych, F., & Leitão, A. A.
DTF Study of Layered Double Hydroxides with Cation Exchange Capacity: (A+(H2O)6[M62+Al3OH)18(SO4)2 ].6H2O (M2+ = Mg, Zn and A+ = Na, K)
The Journal of Physical Chemistry C, v. 123, n. 15, p. 9838-9845, 2019.
62
Nangoi, I. M., Tavares, S. R., Wypych, F., & Leitão, A. A.
Investigation of benzophenone adsolubilized into Zn3Al-LDH intercalated with dodecylsulfate by DFT calculation
Applied Clay Science, v. 179, p. 105153, 2019.
61
Alvim, R. S.; Borges JR., I & Leitão, A. A.
Proton Migration on Perfect, Vacancy and Doped MgO(001) Surfaces: Role of Dissociation Residual Groups
The Journal of Physical Chemistry C, v. 122, n. 38, p. 21841-21853, 2018.
60
Saqlain, M. A., Hussain, A., Siddiq, M., & Leitao, A. A.
Water dissociation and CO oxidation over Au/anatase catalyst. A DFT-D2 study
Applied Surface Science, v. 435, p. 1168-1173, 2018.
59
Fonseca, C. G., Vaiss, V. S., Wypych, F., Diniz, R., & Leitao, A. A.
Investigation of the initial stages of the montmorillonite acid-activation process using DFT calculations
Applied Clay Science, v. 165, p. 170-178, 2018.
58
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.
57
Moraes, P. I. R.; Tavares, S. R.; Vaiss, V. S.; Leitão, A. A.
Investigation on sustainable phosphate release in agriculture: Structural and thermodynamic study of stability, dehydration and anionic exchange of Mg-Al-HPO4 layered double hydroxide by DFT calculations
Applied Clay Science, v. 162, p. 428-434, 2018.
56
Antunes, F. P. N.; Vaiss, V. S.; Tavares, S. R.; Capaz, R. B.; Leitão, A. A.
Van der Waals interactions and the properties of graphite and 2H-, 3R- and 1T-MoS2: A comparative study
Computational Materials Science, v. 152, p. 146-150, 2018.
55
Saqlain, M. A.; Hussain, A.; Siddiq, M.; Leitão, A. A.
Water dissociation and CO oxidation over Au/anatase catalyst. A DFT-D2 study
Applied Surface Science, v. 435, p. 1168–1173, 2018.
54
Tavares, S. R.; Vaiss, V. S.; Antunes, F. P. N.; Fonseca, C. G.; Nangoi, I. M.; Moraes, P. I. R.; Soares, C. V.; Haddad, J. F. D. S; Lima, L. L.; Silva, B. N. N. D and Leitão, A. A.
DFT calculations for structural prediction and applications of intercalated lamellar compounds
Dalton Trans., v. 47, p. 2852-2866, 2018.
53
Tavares, S. R.; Ramsahye, N.; Maurin, G.; Leitão, A. A.
Computational exploration of the structure, stability and adsorption properties of the ZIF-9 metal-organic framework
Microporous and Mesoporous Materials, p. 1-8, 2017.
52
Saqlain, M. A.; Novais Antunes, F. P.; Hussain, A.; Siddiq, M.; Leitão, A. A.
Adsorption of oxygen and CO oxidation on Au/anatase(001) catalysts. A DFT+U study
New Journal of Chemistry, v. 41, p. 2073-2080, 2017.
51
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.
50
Tavares, S. R.; Wypych, F.; Leitão, A. A.
DFT study of the intercalation of layered double hydroxides and layered hydroxide salts with dodecylsulfate and dodecylbenzene sulfonate: Exfoliation and hydration properties
Applied Clay Science, v. 143, p. 107-114, 2017.
49
Fonseca, C. G.; Vaiss, V. S.; Wypych, F.; Diniz, R.; Leitão, A. A.
Structural and thermodynamic investigation of the hydration-dehydration process of Na + -Montmorillonite using DFT calculations
Applied Clay Science, v. 143, p. 212-219, 2017.
48
Tavares, S. R.; Nakagaki, S.; Wypych, F.; Leitão, A. A.
Ab initio simulations of the intercalation of iron(III) porphyrinates in Zn 2 Al-LDH: Structural analysis and evaluation of their basic and acid sites
Applied Clay Science, v. 143, p. 220-226, 2017.
47
Maruyama, S. A.; Krause, F.; Filho, S. R. T.; Leitão, A. A.; Wypych, F.
Synthesis, cation exchange and dehydration/rehydration of sodium gordaite: NaZn4(OH)6(SO4)Cl.6H2O
Applied Clay Science, v. 146, p. 100-105, 2017.
46
Aguiar, D. L. M de; San Gil, R. A. da S.; Alencastro, R. B. de; Souza, E. F. de; Borré, L. B.; Vaiss, V. da S.; Leitão, A. A.
6-Aminopenicillanic acid revisited: A combined solid state NMR and in silico refinement
Chemical Physics Letters, v. 660, p. 214-220, 2016.
45
Moraes, P. I. R.; Tavares, S. R.; Vaiss, V. S.; Leitão, A. A.
Ab Initio Study of Layered Double Hydroxides Containing Iron and Its Potential Use as Fertilizer
The Journal of Physical Chemistry C, v. 120, p. 9965-9974, 2016.
44
Soares, C. V.; Borges, D. D.; Wiersum, A.; Martineau, C.; Nouar, F.; Llewellyn, P. L.; Ramsahye, N. A.; Serre, C.; Maurin, G.; Leitão, A. A.
Adsorption of Small Molecules in the Porous Zirconium-Based Metal Organic Framework MIL-140A (Zr): A Joint Computational-Experimental Approach
The Journal of Physical Chemistry C, v. 120, p. 7192−7200, 2016.
43
Saqlain, M. A.; Hussain, A.; Siddiq, D. M.; Leenaerts, O.; Leitão, A. A.
DFT Study of Synergistic Catalysis of the Water‐Gas‐Shift Reaction on Cu–Au Bimetallic Surfaces
ChemCatChem, v. 8, p.1208 – 1217, 2016.
42
Saqlain, M. A.; Hussain, A.; Siddiq, M.; Leitão, A. A.
A DFT+U study of the Mars Van Krevelen mechanism of CO oxidation on Au/TiO2 catalysts
Applied Catalysis. A, v. 519, p. 27-33, 2016.
41
Fonseca, C. G.; De Carvalho, G. S. G.; Wypych, F.; Diniz, R.; Leitão, A. A.
Na+ as a probe to structural investigation of dehydrated smectites using NMR spectra calculated by DFT
Applied Clay Science, v. 126, p. 132-140, 2016.
40
Martins, M. J. F.; MARQUES, L. F.; Tavares, S. R.; Machado, F. C.; Quirino, W. G.; Leitão A. A.
Simulation of the chemical interactions of luminescent lanthanide complexes series [Ln(cin)3(H2O)3]·Hcin and [Ln2(cin)6(bpy)2] using DFT calculations
Computational Materials Science, v. 115, p. 184-191, 2016.
39
Maruyama, S.; Tavares, S. R.; Leitão A. A.; Wypych, F.
Intercalation of indigo carmine anions into zinc hydroxide salt: A novel alternative blue pigment
Dyes and Pigments, v. 128, p. 158-164, 2016.
38
Saqlain, M. A.; Hussain, A.; Siddiq, M.; Ferreira, R. A.; Leitão, A. A.
Thermally activated surface oxygen defects at the perimeter of Au/TiO2: a DFT+U study
Physical Chemistry Chemical Physics, v. 17, p. 25403-25410, 2015.
37
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.
36
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.
35
Saqlain, M. A.; Hussain, A.; Siddiq, M.; Leitão, A. A.
Synergy between Pd and Au in a Pd-Au(100) bimetallic surface for the water gas shift reaction: a DFT study
RSC Advances, v. 5, n. 58, p. 47066-47073, 2015.
34
Tavares, S. R.; Vaiss, V. S.; Wyphych, F.; Leitão, A. A.
Theoretical study of the anion exchange properties and the thermal decomposition of Zn5(OH)8(NO3)22H2O and Zn5(OH)8(NO3)22NH3
Applied Clay Science, v. 114, p. 103-111, 2015.
33
Tavares, S. R; Wyphych, F.; Leitão, A. A.
Theoretical Study of a Homologous Series of Zinc n-alkanoates (2 ≤ nC ≤ 8): Structural Analysis, Evaluation of their Interactions and Monofilm Formation
Chemical Physics Letters, v. 636, p. 154-162, 2015.
32
Do Carmo, W. R.; Fischer-Haddad, J.; Chagas, L. H.; Beltrão, M. S. S.; De Carvalho, G. S. G.; De Oliveira, L. C. A.; Souza, T. E.; Leitão, A. A.; Diniz, R.
Effect of precursor synthesis on the physicochemical properties of Zn-Mg-Al mixed oxides
Applied Clay Science, v. 116-117, p. 31-38, 2015.
31
Borges, R.; Brunatto, S. F.; Leitão, A. A.; De Carvalho, G. S. G.; Wypych, F.
Solid-state mechanochemical activation of clay minerals and soluble phosphate mixtures to obtain slow-release fertilizers
Clay Minerals, v. 50, p. 153-162, 2015.
30
Rezende, CARLOS A.; San Gil, Rosane A. S. ; Borré, Leandro B. ; Pires, José Ricardo; Vaiss, Viviane S. ; Resende, Jackson A. L. C. ; Leitão, Alexandre A. ; De Alencastro, Ricardo B. ; Leal, Katia Z.
Combining Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations to Characterize Carvedilol Polymorphs.
Journal of Pharmaceutical Sciences, 2015.
29
Alvim, R. S.; Vaiss, V. S.; Leitão, A. A.; Borges JR., I.
Theoretical Chemistry at the Service of the Chemical Defense: Degradation of Nerve Agents in Magnesium Oxide and Hydroxide Surface
Revista Virtual de Química, v. 6, p. 678-723, 2014.
28
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.
27
Tavares, S. R.; Vaiss, V. S.; Wypych, F.; Leitão, A. A.
Similarities between Zinc Hydroxide Chloride Monohydrate and Its Dehydrated Form: A Theoretical Study of Their Structures and Anionic Exchange Properties
Journal of Physical Chemistry. C, v. 118, p. 19106-19113, 2014.
26
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.
25
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.
24
Alvim, R. S.; Vaiss, V. S.; Borges JR., I; Leitão, A. A.
Hydrolysis of a VX-Like Organophosphorus Compound Through Dissociative Chemisorption a the MgO(001) Surface
Journal of Physical Chemistry. C, v. 117(40), p. 20791–20801, 2013.
23
Vaiss, V. S.; Borges JR., I.; Wypych, F.; Leitão, A. A.
Formation reaction mechanisms of hydroxide anions from Mg(OH)2 layers
Chemical Physics v. 418 p. 1-7, 2013.
22
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.
21
Valadares, G. C. S.; Mendes, F. M. T.; Moreira, M. D.; Leitão, A. A. Niehus, H.; Capaz, R. B.; Achete, C.A.
Structural determination of stable MoOx monolayers on O/Cu3Au(100): DFT calculations
Chemical Physics v. 406 p. 47–49, 2012.
20
Leitão, A. A.; Moreira, M. D.; Dias, L. G.; Silva, A. M.; Capaz, R. B. Achete, C. A.
Ab initio studies of pristine and oxidized Cu3Au(100) and (111) surfaces
Journal of Materials Science, v. 47, p. 7594–7600, 2012.
19
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.
18
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.
17
Alvim, R. S.; Borges JR., I.; Costa, D. G.; Leitão, A. A.
Density-Functional Theory Simulation of the Dissociative Chemisorption of Water Molecules on the MgO(001) Surface
Journal of Physical Chemistry. C, v. 116, p. 738-744, 2012.
16
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.
15
Ferreira, A. R.; Küçükbenli, E.; Leitão, A. A.; De Gironcoli, S.
Ab initio 27Al NMR chemical shifts and quadrupolar parameters for Al2O3 phases and their precursors
Physical Review. B, Condensed Matter and Materials Physics, v. 84, p. 235119, 2011.
14
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.
13
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.
12
Uhl, E.; Leitão, A. A.; Rocha, A. B
Transition energies and oscillator strength calculated for d s symmetry-forbidden electronic transition for Cu+ impurities in sodium fluoride host lattice
Chemical Physics, v. 389, p. 102-106, 2011.
11
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.
10
Vaiss, V. S.; Borges, I.; Leitão, A. A.
Sarin Degradation Using Brucite
The Journal of Physical Chemistry C. , v. 115, p. 24937-24944, 2011.
9
Leitão, A. A.; Dias, L. G.; Moreira, M. D.; Stavale, F.; Niehus, H.; Achete, C. A.; Capaz, R. B.
Signatures of oxygen on Cu_{3}Au(100): From isolated impurity to oxide regimes
Physical Review. B, Condensed Matter and Materials Physics, v. 82, p. 045408, 2010.
8
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.
7
De Araújo, M. M.; Stavale, F.; Leitão, A. A.; Niehus, H.; Achete, C. A.; Capaz, R. B.
Early stages of vanadium deposition on Si(111)-7 7
Surface Science, v. 603, p. 835-838, 2009.
6
De Abreu, H. A.; Junior, A. L. S.; Leitão, A. A.; De Sá, L. R. V.; Ribeiro, M. C. C.; Diniz, R.; De Oliveira, L. F. C.
Solid-State Experimental and Theoretical Investigation of the Ammonium Salt of Croconate Violet, a Pseudo-Oxocarbon Ion
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, & General Theory, v. 113, p. 6446-6452, 2009.
5
Vaiss, V. S.; Berg, R. A.; Ferreira, A. R.; Borges JR., I.; Leitão, A. A.
Theoretical Study of the Reaction between HF Molecules and Hydroxyl Layers of Mg(OH)
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, & General Theory, v. 113, p. 6494-6499, 2009.
4
Berlini, L.; De Souza, M. C.; De Abreu, H. A.; Leitão, A. A.; Maia, J. R. da S.; Diniz, R.
Intermolecular interactions on the crystal packing of 1,6-bis(pyrimidin-2-ylthio)hexane: Spectroscopic and theoretical investigation
Journal of Molecular Structure, v. 935, p. 123-128, 2009.
3
Rosselli, F. P.; Quirino, W. G.; Legnani, C.; Calil, V. L.; Teixeira, K. C.; Leitão, A. A.; Capaz, R. B.; Cremona, M.; Achete, C. A.
Experimental and theoretical investigation of tris-(8-hydroxy-quinolinate) aluminum (Alq3) photo degradation
Organic Electronics, v. 10, p. 1417-1423, 2009.
2
Uhl, E.; Rocha, A. B.; Leitão, A. A.; Bielschowsky, C. E.
Intensity of d s symmetry-forbidden electronic transition for Cu+ impurity in sodium chloride
Chemical Physics Letters , v. 483, p. 72-76, 2009.
1
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.