First principle investigation of the exposed surfaces and morphology of β-ZnMoO4 von Ribeiro, Renan A. P., Oliveira, Marisa C., de Sousa, Alexsandro Gama, Bomio, Maurício R. D., Motta, Fabiana V., Gracia, Lourdes, de Lazaro, Sergio R., Longo, Elson, Andrés, Juan

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Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25 von Teixeira, Mayara Mondego, de Oliveira, Regiane Cristina, Oliveira, Marisa Carvalho, Pontes Ribeiro, Renan Augusto, de Lazaro, Sergio R, Li, Máximo Siu, Chiquito, Adenilson J, Gracia, Lourdes, Andrés, Juan, Longo, Elson

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Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3 von Marisa Carvalho Oliveira, Pontes Ribeiro, Renan A, Gracia, Lourdes, de Lazaro, Sergio R, de Assis, Marcelo, Oliva, Mónica, Viana Rosa, Ieda L, Maria Fernanda do C Gurgel, Longo, Elson, Andrés, Juan

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An experimental and theoretical study of the aggregate structure of calix[6]arenes in Langmuir films at the water/air interface von de Lara, Lucas S, Wrobel, Ellen C, Lazzarotto, Márcio, de Lázaro, Sérgio R, Camilo, Alexandre, Wohnrath, Karen

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Temperature dependence on phase evolution in the BaTiO3 polytypes studied using ab initio calculations von Oliveira, Marisa C., Ribeiro, Renan A. P., Longo, Elson, Bomio, Maurício R. D., Motta, Fabiana V., Lazaro, Sergio R.

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DFT simulations to clarify the molecular origin of magnetoelectric coupling in R3c materials based on Fe von Luis Henrique da Silveira Lacerda, de Lazaro, Sergio R

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Ba-DOPED ZnO MATERIALS: A DFT SIMULATION TO INVESTIGATE THE DOPING EFFECT ON FERROELECTRICITY von Lacerda, Luis H. da S., Lazaro, Sergio R. de

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Surface and morphology investigation of FeCrO3 material in ilmenite-, corundum- and lithium niobate- polymorphs von Lacerda, L.H.S., de Lazaro, Sergio Ricardo

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Structural, electronic, vibrational and magnetic properties of Zn2+ substituted MnCr2O4 nanoparticles von Manjunatha, K., Jagadeesha Angadi, V., Ribeiro, Renan A.P., Longo, Elson, Oliveira, Marisa C., Bomio, Mauricio R.D., de Lázaro, Sergio R., Matteppanavar, Shidaling, Rayaprol, S., Babu, P.D., Pasha, Mahaboob

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Density Functional Theory Calculations

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The antibacterial activity of p-tert-butylcalix[6]arene and its effect on a membrane model: molecular dynamics and Langmuir film studies von Wrobel, Ellen C, de Lara, Lucas S, do Carmo, Taiza A S, Castellen, Patrícia, Lazzarotto, Márcio, de Lázaro, Sérgio R, Camilo, Jr, Alexandre, Caseli, Luciano, Schmidt, Rolf, DeWolf, Christine E, Wohnrath, Karen

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Energia de superfície para nanossuperfícies de TiO2 na direção (001) von Lazaro, Sergio de, Penteado, Renato Ferras, Tebcherani, Sergio Mazureck, Berger, Danielle, Varela, José Arana, Kubaski, Evaldo Toniolo

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The role of exchange-correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study von Ribeiro, Renan Augusto Pontes, de Lazaro, Sergio Ricardo, Gatti, Carlo

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Quantum mechanical modeling of Zn‐based spinel oxides: Assessing the structural, vibrational, and electronic properties von Oliveira, Marisa C., Ribeiro, Renan A. P., Longo, Elson, Bomio, Mauricio R. D., Lázaro, Sergio R.

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Enhancing hydrothermal formation of α-MnO2 nanoneedles over nanographite structures obtained by electrochemical exfoliation von Marciniuk, Gustavo, Ferreira, Rodolfo T, Pedroso, Alex V, Ribas, Ariane S, Ribeiro, Renan A P, de Lázaro, Sérgio R, de Souza, Eder C F, Marchesi, Luis F Q, Garcia, Jarem R

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Interaction of para-tert-butylcalix[6]arene molecules in Langmuir films with cadmium ions and their effects on molecular conformation and surface potential von Wrobel, Ellen C, Santos, Poliana M, Lazzarotto, Márcio, Oliveira, Jr, Osvaldo N, Uehara, Thiers M, Miranda, Paulo B, Caseli, Luciano, Garcia, Jarem R, de Lázaro, Sérgio R, Camilo, Jr, Alexandre, Wohnrath, Karen

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Role of Surfaces in the Magnetic and Ozone Gas-Sensing Properties of ZnFe2O4 Nanoparticles: Theoretical and Experimental Insights von Cristina de Oliveira, Regiane, Pontes Ribeiro, Renan Augusto, Cruvinel, Guilherme Henrique, Ciola Amoresi, Rafael Aparecido, Carvalho, Maria Helena, Aparecido de Oliveira, Adilson Jesus, Carvalho de Oliveira, Marisa, Ricardo de Lazaro, Sergio, Fernando da Silva, Luís, Catto, Ariadne Cristina, Simões, Alexandre Zirpoli, Sambrano, Julio Ricardo, Longo, Elson

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Unveiling the shape-selective CoCr2-yScyO4 nanomagnetism von Jagadeesha Angadi, V., Manjunatha, K., Oliveira, Marisa C., Longo, Elson, de Lázaro, Sergio R., Ribeiro, Renan A.P., Bhat, S.V.

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Theoretical investigation on the surface and morphological properties of lead nickelate multiferroics: vacancy dependency von da Silveira Lacerda, Luis Henrique, de Lazaro, Sergio Ricardo

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Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca 10 V 6 O 25 von Teixeira, Mayara Mondego, de Oliveira, Regiane Cristina, Oliveira, Marisa Carvalho, Pontes Ribeiro, Renan Augusto, de Lazaro, Sergio R, Li, Máximo Siu, Chiquito, Adenilson J, Gracia, Lourdes, Andrés, Juan, Longo, Elson

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