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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.

[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.

 

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.

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.

 

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

 

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.

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.

 

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.

 

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. 

 

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.

 

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.

 

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.

 

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. 

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.

 

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.

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.

 

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.

 

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.

 

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.

Investigation of the initial stages of the montmorillonite acid-activation process using DFT calculations

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.

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.

 

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.

 

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.

 

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.

 
 
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.

 

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.

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.

 

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.

 

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.

 

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.

 

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.

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.

 

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.

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.

 

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.

 

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.

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.

 

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.

 

Tavares, S. R ; Wyphych, F.; Leitão, A. 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.

 

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.

Solid-state mechanochemical activation of clay minerals and soluble phosphate mixtures to obtain slow-release fertilizers

Clay Minerals, v. 50, p. 153-162, 2015.

 

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.

 

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.

 

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.

 

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.

 

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.

 

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.

 

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.

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.

 

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.

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.

 

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.

 

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.

 

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.

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.

 

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.

 

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

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.

 

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.

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.

 

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.

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.

 

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.

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.

 

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.

 

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.

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.

 

Grupo de Físico-Química de Sólidos e Interfaces – GFQSI