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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. (doi: 10.1016/j.clay.2018.06.036)

 

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. (doi: 10.1016/j.commatsci.2018.05.045)

 

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. (doi: 10.1016/j.apsusc.2017.11.238)

 

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.  (doi: 10.1039/C7DT03730A)

 
 
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. (doi: 10.1016/j.micromeso.2017.05.008)

 

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. (doi: 10.1039/C6NJ02744J)

 

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. (doi: 10.1016/j.susc.2017.03.006)

 

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 (Print), v. 143, p. 107-114, 2017. (doi: 10.1016/j.clay.2017.03.018)

 

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 (Print), v. 143, p. 212-219, 2017. (doi: 10.1016/j.clay.2017.03.025)

 

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 (Print), v. 143, p. 220-226, 2017. (doi:10.1016/j.clay.2017.03.029)

 

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. (doi: 10.1016/j.clay.2017.05.029

 

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 (Print), v. 660, p. 214-220, 2016. (doi: 10.1016/j.cplett.2016.08.030)

 

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. (doi: 10.1021/acs.jpcc.6b01893)

 

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. (doi: 10.1021/acs.jpcc.6b01428)

 

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. (doi: 10.1002/cctc.201501312)

 

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.(doi: 10.1016/j.apcata.2016.03.021)

 

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. (doi: 10.1016/j.clay.2016.03.001)

 

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. (doi: 10.1016/j.commatsci.2016.01.015)

 

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. (doi: 10.1016/j.dyepig.2016.01.022)

 

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; PCCP. Physical Chemistry Chemical Physics, v. 17, p. 25403-25410, 2015. (doi: 10.1039/C5CP04113A)

 

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. (doi: 10.1016/j.clay.2015.01.014)

 

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. (doi: 10.1016/j.cplett.2015.03.014)

 

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: an international journal to further the chemical sciences, v. 5, p. 47066-47073, 2015. (doi: 10.1039/C5RA07163A)

 

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. (doi:10.1016/j.clay.2015.05.011)

 

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. (doi: 10.1016/j.cplett.2015.07.036)

 

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. (doi: 10.1016/j.cplett.2015.07.036)

 

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. (doi: 10.1180/claymin.2015.050.2.01)

 

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. (doi: 10.5935/1984-6835.20140043)

 

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. (doi: 10.1016/j.materresbull.2013.08.072)

 

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. (doi: 10.1021/jp504051z)

 

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. (doi: 10.1016/j.materresbull.2013.08.072)

 

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. (doi: 10.1016/j.chemphys.2013.06.024)

 

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. (doi: 10.1021/jp4075477)

 

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. (doi: 10.1016/j.chemphys.2013.03.014)

 

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. (doi: 10.1016/j.cplett.2012.10.060)

 

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. (doi: 10.1016/j.clay.2011.11.014)

 

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. (doi: 10.1016/j.chemphys.2012.07.017)

 

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. (doi: 10.1007/s10853-012-6468-1)

 

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. (doi: 10.1002/qua.24162)

 

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. (doi: 10.1021/jp303529y)

 

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. (doi: 10.1021/jp208007q)

 

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. (doi: 10.1103/PhysRevB.84.235119)

 

Vaiss, V. S.; Borges, I.; Leitão, A. A. Sarin Degradation Using Brucite.  The Journal of Physical Chemistry C. , v. 115, p. 24937-24944, 2011. (doi: 10.1021/jp208598c)

 

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. (doi: 10.1021/jp110668s)

 

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 (Print), v. 56, p. 16-22, 2011. (doi: 10.1016/j.clay.2011.11.014)

 

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. (doi: 10.1016/j.jssc.2011.03.016)

 

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. (doi: 10.1016/j.chemphys.2011.08.011)

 

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. (doi: 10.1103/PhysRevB.82.045408)

 

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. (doi: 10.1021/jp1033646)

 

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. (doi: 10.1016/j.susc.2009.01.030)

 

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. (doi: 10.1021/jp901021c)

 

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. (doi: 10.1021/jp810047d)

 

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. (doi: 10.1016/j.molstruc.2009.07.002)

 

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. (doi: 10.1016/j.orgel.2009.08.026)

 

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. (doi: 10.1016/j.cplett.2009.10.042)

 

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. (doi: 10.1021/jp8016453)

 

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