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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.
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.
Microchemical Jornal, 2021.
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.
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.
Tavares, Sérgio R. ; Carvalho, Charles; Mantovani, Karen M. ; Wypych, Fernando; Nakagaki, Shirley; Leitão, Alexandre A.
Applied Clay Science, 2020.
Tavares, Sérgio R. ; Haddad, Juliana F.S. ;Moraes, Pedro Ivo R; Leitão, Alexandre A.
Applied Surface Science, 2020.
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.
Vaiss, Viviane S. ; Fonseca, Carla G. ; Antunes, Florence P.N. ; Chinelatto JR., Luiz S. ; Chiaro, Sandra S.X. ; Souza, Wladmir F. ; Leitão, Alexandre A.
Journal of Catalystis, 2020.
Tavares, Sérgio R. ; Nangoi, Inna M. ; Leitão, Alexandre A.
Applied Surface Science, 2020.
Silva, Bruna Nádia N. ; Tavares, Sérgio R. ; Leitão, Alexandre A.
New Journal of Chemistry, 2020.
Barbosa, Anna Carolina de A. ; Fonseca, Carla G. ; Wypych, Fernando ; Leitão, Alexandre A.
New Journal of Chemistry, 2020.
Torres, Ketheny G. ; Almeida, Regiamara R. ; De Carvalho, Stephanne Y.B. ; Haddad, Juliana F. ; Leitão, Alexandre A. ; De L. Guimarães, Luiz Gustavo .
Materials Today Communications, 2020.
Soares, C. V., Maurin, G., & Leitão, A. A.
The Journal of Physical Chemistry C, 2019.
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
Fonseca, C. G., Silva, B. N. N., Haddad, J. F., Lima, L. L., Moraes, P. I. R., Vaiss, V. S., & Leitão, A. A.
Applied Surface Science, v. 484, p. 524-533, 2019.
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.
Moraes, P. I. R., Wypych, F., & Leitão, A. A.
The Journal of Physical Chemistry C, v. 123, n. 15, p. 9838-9845, 2019.
Nangoi, I. M., Tavares, S. R., Wypych, F., & Leitão, A. A.
Applied Clay Science, v. 179, p. 105153, 2019.
Alvim, R. S.; Borges JR., I & Leitão, A. A.
The Journal of Physical Chemistry C, v. 122, n. 38, p. 21841-21853, 2018.
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.
Fonseca, C. G., Vaiss, V. S., Wypych, F., Diniz, R., & Leitao, A. A.
Applied Clay Science, v. 165, p. 170-178, 2018.
Nangoi, I. M., Faro Jr, A. C., Souza, W. F., Chiaro, S. S., & Leitao, A. A.
Applied Clay Science, v. 151, p. 194-200, 2018.
Moraes, P. I. R.; Tavares, S. R.; Vaiss, V. S.; Leitão, A. A.
Applied Clay Science, v. 162, p. 428-434, 2018.
Antunes, F. P. N.; Vaiss, V. S.; Tavares, S. R.; Capaz, R. B.; Leitão, A. A.
Computational Materials Science, v. 152, p. 146-150, 2018.
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.
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.
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.
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.
Surface Science, v. 661, p. 60-68, 2017.
Tavares, S. R.; Wypych, F.; Leitão, A. A.
Applied Clay Science, v. 143, p. 107-114, 2017.
Fonseca, C. G.; Vaiss, V. S.; Wypych, F.; Diniz, R.; Leitão, A. A.
Applied Clay Science, v. 143, p. 212-219, 2017.
Tavares, S. R.; Nakagaki, S.; Wypych, F.; Leitão, A. A.
Applied Clay Science, v. 143, p. 220-226, 2017.
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.
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.
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.
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.
The Journal of Physical Chemistry C, v. 120, p. 7192−7200, 2016.
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.
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.
Fonseca, C. G. ; De Carvalho, G. S. G.; Wypych, F.; Diniz, R.; Leitão, A. A.
Applied Clay Science, v. 126, p. 132-140, 2016.
Martins, M. J. F.; MARQUES, L. F.; Tavares, S. R.; Machado, F. C.; Quirino, W. G.; Leitão A. A.
Computational Materials Science, v. 115, p. 184-191, 2016.
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.
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.
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.
Saqlain, M. A.; Hussain, A.; Siddiq, M.; Leitão, A. A.
RSC Advances, v. 5, n. 58, p. 47066-47073, 2015.
Tavares, S. R.; Vaiss, V. S.; Wyphych, F.; Leitão, A. A.
Applied Clay Science, v. 114, p. 103-111, 2015.
Tavares, S. R ; Wyphych, F.; Leitão, A. A. A
Chemical Physics Letters, v. 636, p. 154-162, 2015.
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.
Borges, R.; Brunatto, S. F.; Leitão, A. A.; De Carvalho, G. S. G.; Wypych, F.
Clay Minerals, v. 50, p. 153-162, 2015.
Alvim, R. S.; Vaiss, V. S.; Leitão, A. A.; Borges JR., I.
Revista Virtual de Química, v. 6, p. 678-723, 2014.
Chagas, L. H.; De Carvalho, G. S. G.; San Gil, R. A. S.; Chiaro, S. S. X.; Leitão, A. A.; Diniz, R.
Materials Research Bulletin, v. 49, p. 216-222, 2014.
Tavares, S. R.; Vaiss, V. S.; Wypych, F.; Leitão, A. A.
Journal of Physical Chemistry. C, v. 118, p. 19106-19113, 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.
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.
Chemical Physics, v. 423, p. 62-72, 2013.
Alvim, R. S.; Vaiss, V. S.; Borges JR., I; Leitão, A. A.
Journal of Physical Chemistry. C, v. 117(40), p. 20791–20801, 2013.
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.
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.
Costa, D. G.; Rocha, A. B.; Souza, W. F.; Chiaro, S. S. X.; Leitão, A. A.
Applied Clay Science v. 56, p.16–22, 2012.
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.
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.
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.
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.
The Journal of Physical Chemistry C, v. 116, p. 13679−13687 2012.
Alvim, R. S.; Borges JR., I.; Costa, D. G.; Leitão, A. A.
Journal of Physical Chemistry. C, v. 116, p. 738-744, 2012.
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.
Vaiss, V. S.; Borges, I.; Leitão, A. A.
Sarin Degradation Using Brucite
The Journal of Physical Chemistry C. , v. 115, p. 24937-24944, 2011.
Costa, D. G.; Rocha, A. B.; Souza, W. F.; Chiaro, S. S. X.; Leitão, A. A.
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.
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.
Uhl, E.; Leitão, A. A.; Rocha, A. B
Chemical Physics, v. 389, p. 102-106, 2011.
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.
Costa, D. G.; Rocha, A. B.; Diniz, R.; Souza, W. F.; Chiaro, S. S. X.; Leitão, A. A.
Journal of physical chemistry. C, v. 114, p. 14133-14140, 2010.
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.
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.
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, & General Theory, v. 113, p. 6446-6452, 2009.
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.
Berlini, L.; De Souza, M. C.; De Abreu, H. A.; Leitão, A. A.; Maia, J. R. da S.; Diniz, R.
Journal of Molecular Structure, v. 935, p. 123-128, 2009.
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.
Organic Electronics, v. 10, p. 1417-1423, 2009.
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.
Costa, D. G.; Rocha, A. B.; Souza, W. F.; Chiaro, S. S. X. ; Leitão, A. A.
Journal of physical chemistry. C, v. 112, p. 10681-10687, 2008.
Grupo de Físico-Química de Sólidos e Interfaces – GFQSI