Publications

2020

2019

2018

2017

Year

2020

Theoretical investigation on the surface and morphological properties of lead nickelate multiferroics: vacancy dependency.

Lacerda. L. H. S, de Lazaro. S. R;

Journal of Materials Science 55, 6875 – 6890, 2020.

A DFT investigation on magnetoelectric coupling in PbBO3 (B = V, Cr, Mn, Co, and Cu) materials: The influence on multiferroic properties

Lacerda. L. H. S, de Lazaro. S. R;

Journal of Magnetism and Magnetic Materials 500, 166364, 2020.

Study of the antibacterial activity of p-tert- butylcalix[6]arene and its effect on a membrane model: Molecular Dynamics and Langmuir films studies.

Ellen C. Wrobel, Lucas S. de Lara, Taiza A. S. do Carmo, Patrícia Castellen, Márcio Lazzarotto, Sérgio R. de Lázaro, Alexandre Camilo, Jr, Luciano Caseli, Rolf Schmidt, Christine E. De Wolf, Karen Wohnrath.

Physical Chemistry Chemical Physics 22, 6154 – 6166, 2020;

Disclosing the Structural, Electronic, Magnetic, and Morphological Properties of CuMnO2: A Unified Experimental and Theoretical Approach

Anderson A. G. Santiago, Ricardo L Tranquilin, Marisa Carvalho Oliveira, Renan Augusto Pontes Ribeiro, Sergio R. de Lazaro, Marcio A. Correa, Felipe, Bohn, Elson Longo, Fabiana V. Motta, Mauricio R. Delmonte Bomio.

Journal of Physical Chemistry 124, 5378-5388, 2020;

Structural, Electronic, Vibrational and Magnetic properties of Zn2+ substituted MnCr2O4 nanoparticles.

K. Manjunatha, V.Jagadeesha Angadi, Renan A.P.Ribeiro, ElsonLongocMarisa C.Oliveira, Mauricio R.D. Bomio, Sergio R.de Lázaro, ShidalingMatteppanavar, S.Rayaprol, P.D.Babu, Mahaboob Pasha.

Journal of Magnetism and Magnetic Materials 502; 166595, 2020.

Theoretical Insights about the Chemical Dependent Role of Exchange-Correlation Functionals: A Case Study.

Andreani. L, Ribeiro. R. A. P, Lacerda. L. H. S, de Lazaro. S. R.

In Book: Emerging Research in Science and Engineering Based on Advanced Experimental and Computational Strategies, 341-357, 2020.

A TD-DFT Simulation on Organic Polymer: The Case of PEDOT.

Andrade. A. M, Junior. A. C, de Lazaro. S. R.

In Book: Emerging Research in Science and Engineering Based on Advanced Experimental and Computational Strategies, 473-491, 2020.

Connecting the surface structure, morphology and photocatalytic activity of Ag2O: An in depth and unified theoretical investigation

R.A.P.Ribeiro, M.C.Oliveira, M.R.D.Bomio, S.R.de Lazaro, J.Andrés, E.Longo; Applied Surfaces Science 509, 145321, 2020;

2019

Temperature dependence on phase evolution in the BaTiO3 polytypes studied using ab initio calculations.

Oliveira. M. C, Ribeiro. R. A. P, Longo. E, Bomio. M, Motta. F, de Lazaro. S. R; International Journal of Quantum Chemistry 120, 26054 – 26064, 2019.

Magnetic, eletronic, ferroeletric, structural and topological analisys of AlFeO3, FeAlO3, FeVO3, BiFeO3 and PbFeO3 materials: Theorical evidences of magnetoeletric coupling.

Lacerda. L. H. S., Ribeiro. R. A. P., de Lazaro. S. R.

Journal of Magnetism and Magnetic Materials 480, 199 – 208, 2019.

Magnetic Ordering in Ilmenites and Corundum-Ordered Structures; de Lazaro.

S. R, Lacerda. L. H. S, Ribeiro. R. A. P.

In Book: Density Functional Theory, Chapter 6, 123 – 137, 2019.

DFT simulations to clarify the molecular origin of magnetoelectric coupling on R3c materials based on Fe.

Lacerda. L. H. S; de Lazaro. S. R.

New Journal of Chemistry 43, 10610 – 10617, 2019.

Experimental and theoretical interpretation of magnetic ground state of FeMnO3.

Rayaprol. S, Ribeiro. R. A. P, de Lazaro. S. R, Singh. K, Reddy. V.R, Kaushik. S.D; Journal of alloys and Compounds 774, 290 – 298, 2019.

Ruthenium(II)-arene complexes with monodentate aminopyridine ligands: Insights into redox stability and electronic structures and biological activity.

Flávia Marszaukowski, Ivelise Dimbarre Lao Guimarães, Juliana Paulada Silva, Luis Henriqueda Silveira Lacerda, Sergio Ricardo de Lazaro, Márcio Peresde Araujo, Patrícia Castellen, Tania ToyomiTominaga, René T.Boeré, Karen Wohnrath.

Journal of Organometallic Chemistry 881, 66 – 78, 2019.

Towards enhancing the magnetic properties by morphology control of ATiO3 (A = Mn, Fe, Ni) multiferroic materials.

Ribeiro. R.A.P, Lacerda. L.H.S, Longo. E, Andrés. J, de Lazaro. S.R.

Journal of magnetism and Magnetic Materials 475, 544 – 549, 2019.

Experimental and theoretical interpretation of magnetic ground state of FeMnO3.

S. Rayaprol, Renan A. P. Ribeiro, Kiran Singh, V. R. Reddy, S. D. Kaushik, Sergio R. de Lazaro.

Journal of Alloys and Compounds 774, 290 – 298, 2019.

2018

Magnetism and Multiferroic properties at MnTiO3 surfaces: A DFT study.

Ribeiro, R. A. P; Longo. E; Andrés. J; de Lazaro. S.R.

Aplied Surface Science 452, 463 – 472, 2018.

Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25.

Teixeira, M. M., Oliveira, R.C.; Oliveira, M.C.; Ribeiro, R.A.P.; de Lazaro, S.R.; Li, M. S.; Chiquito, A.J.; Gracia, L.; Andrés, J.; Longo, E.

Inorganic Chemistry 57, 15489 – 15499, 2018.

Multiferroism and magnetic ordering in new NiBO3 (B = Ti, Ge, Zr, Sn, Hf and Pb) materials: a DFT study.

Lacerda. L.H.S, de Lazaro. S.R.;

Journal of Magnetism and Magnetic Materials 465, 412 – 420, 2018.

Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+.

Ribeiro. R. A. P, Oliveira. M. C, Gracia. L, de Lazaro. S. R.

CrystEngComm 20, 5519 – 5530, 2018.

Improvement of multiferroic property and change of magnetic ordering in new ANiO3 (A = Ti, Ge, Zr, Sn, Hf and Pb).

Lacerda, L. H S.; de Lazaro. S. R.

Computational Materials Science 153, 228 – 234, 2018.

A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO3 (A = Mn, Fe, Ni) multiferroic materials.

Ribeiro. R. A. P, Longo. E, Andrés. J, de Lazaro. S. R.

Physical Chemistry Chemical Physics 20, 28382 – 28392, 2018.

Structural, vibrational and electronic properties of the superconductor CuxTiSe2: theoretical and experimental insights.

Julero. A. R; Ribeiro. R. A. P; Monteiro. J. F. H. L; de Lazaro. S. R.

Physical Chemistry Chemical Physics 20, 27011 – 27018, 2018.

Theoretical approach for determining the relation between the morphology and surface magnetism of Co3O4.

Ribeiro, R. A. P.; de Lazaro. S. R., Gracia. L; Longo. E; Andrés. J.

Journal of Magnetism and Magnetic Materials 453, 262 – 267, 2018.

2017

DFT/PBE0 study on structural, electronic and dieletric properties pf SnZn0.50Ti0.50O3 lead-free ferroelectric material.

Ribeiro. R. A. P.; de Lazaro, S. R.

Journal of Alloys and Compounds 714, 553 – 559, 2017.

Isomorphic substitution and intermediary energy levels: A new application of DFT modelling and semiconductor theory to describe p-n type junctions interface in heterostructures: Isomorphic substitution in ZnO/BTO.

Lacerda. L. H. S, de Lazaro. S. R.

Physica. Status Solidi B 254, 163 – 169, 2017.

2016

Ba-Doped ZnO Materials: a DFT Simulation to investigate the doping effect on ferroelectricity.

Lacerda. L. H. S.; de Lazaro, S. R;

Química Nova 39, 261 – 266, 2016.

The role of exchange-correlation functional on the description of multiferroic properties using Density Functional Theory: The ATiO3 (A = Mn, Fe, Ni) case study.

Ribeiro, R. A. P; Gatti, G; de Lazaro, S. R.

RSC Advances 6, 101216 – 101225, 2016.

A theoretical investigation of the Zn-doping influence on structural and aletronic porperties of BaTiO3

Lacerda, L. H. S; de Lazaro. S. R;

Solid State Ionics 297, 36 – 42, 2016.

Synthesis, antimicrobial activity and advances in structure-activity relationships (SARs) of novel tri-substituted thiazole derivatives.

Guda Mallikarjuna Reddy, Jarem Raul Garcia, Vemulapati Hanuman Reddy, Ageo Meier de Andrade,. Alexandre Camilo Jr., Renan Augusto Pontes Ribeiro, Sergio Ricardo de Lazaro.

European Journal of Medicinal Chemistry 123, 508 – 513, 2016.

Theoretical Investigation on Jahn-Teller Effect and Bulk-Modulus of FeGeO3.

Ribeiro, R. A. P; de Lazaro. S. R;

Current Physical Chemistry 6, 1 – 6, 2016.

Band-Gap Engineering for Photocatalytic Applications: Anionic and Cationic Doping of TiO2 Anatase.

Ribeiro, R. A.P.; de Oliveira, C. R.; de Lazaro; S. R.

Current Physical Chemistry 6, 22 – 27, 2016.

Influence of the Ba-Doping to Improvement of Ferroelectric, Optical and Electronic Properties of Wurtzite-ZnO Material: A DFT Study.

Lacerda. L. H. S; Junior. A. C, de Lazaro. S. R;

Current Physical Chemistry 6, 53 – 59, 2016.

An Experimental-Theoretical Study for Aggregation Structure of Calix[6]arenes in Langmuir Films at the water/air interface.

de Lazaro. S. R, Wrobel. E, Lazzarotto. M, de Lara. L.

Physical Chemistry Chemical Physics 18, 22906 – 22913, 2016.

Photoelectrochemical and theoretical investigation of the photocatalytic activity of TiO2:N.

Soares. G. B, Ribeiro. R. A. P, Ribeiro. C, de Lazaro. S. R.

RSC Advances 6, 89687-89698, 2016.

2015

Interplay Between Interatomic Distance and Orbital Overlap at Control of Magnetism in FeBO3 (B = Ti, Ge, Zr, Sn) ilmenites.

Ribeiro, R. A. P.; Andrade, A. M.; Lacerda, L. H. S.; Lazaro, S. R. de; Camilo Jr., A.

Revista Processos Químicos, 9(18), 195, 2015.

Zn-doped BaTiO3 Materials: A DFT Investigation for Optoelectronic and Ferroelectric Properties Improvement.

Lacerda, L. H. S.; Ribeiro, R. A. P.; Andrade, A. M.; Lazaro, S. R. de; Camilo Jr., A.

Revista Processos Químicos, 9(18), 29, 2015.

Theoretical investigation of second hyperpolarizability of trans-polyacetylene: Comparison between experimental and theoretical results for small oligomers.

Andrade, A. M.; Inacio, P. L.; Camilo Jr., A.

The Journal of Chemical Physics, 143, 24, 2015.

PEDOT Chain Length and Excitation Energy Dependence From Time-Dependent Density Functional Theory.

Andrade, A. M.; Lacerda, L. H. S.; Ribeiro, R. A. P.; Lazaro, S. R. de; Camilo Jr., A.

Revista Processos Químicos, 9(18), 23, 2015.

Theoretical investigation of optical and structural properties of Ba-doped ZnO material.

Lacerda, L. H. S.; Ribeiro, R. A. P.; Lazaro, S. R. de.

IOP Conference Series Materials Science and Engineering, 97, 012005, 2015.

Electronic Structure and Magnetism of new Ilmenite compounds for spintronic devices: FeBO3 (B=Ti, Hf, Zr, Si, Ge, Sn).

Ribeiro, R. A. P.; Camilo Jr., A.; Lazaro, S. R. de.

Journal of Magnetism and Magnetic Materials, 394, 463, 2015.

Density Functional Theory applied to magnetic materials: Mn3O4 at different hybrid functionals.

Ribeiro, R. A. P.; Lazaro, S. R. de.

Journal of Magnetism and Magnetic Materials, 391, 166, 2015.

Preparation and characterization of LbL films based on graphene oxide nanoparticles interacting with 3-n-propylpyridinium silsesquioxane chloride.

Estevam, R. B.; Lazaro, S. R. de, et al.

Surface and Coatings Technology, 275, 2, 2015.

Electronic structure of a hydrogenated gallium nitride nanoparticle.

Lavarda, F. C.; Camilo Jr., A.; et al.

Physica Status Solidi B, 252, 1, 2015.

2014

Structural, Electronic and Elastic properties of FeBO3 (B = Ti, Sn, Si, Zr) Ilmenite: A Density Functional Theory Study.

Ribeiro, R. A. P.; Lazaro, S. R. de.

RSC Advances, 4, 59839, 2014.

Interaction of para-tert-butylcalix[6]arene molecules in Langmuir films with cadmium ions and effects on molecular conformation and surface potential.

Wroble, E.; Lazaro, S. R.; Camilo Jr., A. et. al.

Physical Chemistry Chemical Physics, 16, 26168, 2014.

Theoretical investigations of the bulk modulus in the tetra-cubic transition of PbTiO3 material.

Ribeiro, R. A. P.; Lazaro, S. R. de.

Química Nova, 37, 1165, 2014.

Influence of the Bulk Growth Direction on TiO2 and SnO2 Surface Energies.

Penteado, R. F.; Inglês, D.; Tebcherani, S. M.; Lazaro, S. R. de.

Current Physical Chemistry, 4, 81, 2014.

2013

Effect of chemical modifications on the electronic structure of poly(3-hexylthiophene).

Oliveira, E. F.; Camilo Jr. A.; et al.

Journal of Polymer Science Part B Polymer Physics, 51, 842, 2013.

2012

Optical and morphological properties of Ce-doped TiO2–MoO3 ceramic matrix.

Silvestri, S.; Ribeiro, R. A. P., Lazaro, S. R. de., Kubaski, E.; Tebcherani, S. M.; Pianaro, S.

Ceramics International, 38, 847, 2012.

Energia de superfície para nanossuperfícies de TiO2 na direção (001)

Penteado, R. F.; Lazaro, S. R. de., Kubaski, E.; Tebcherani, S. M.; Pianaro, S; Varela, J. A., Berger, D.

Química Nova, 35, 920, 2012.

Group of Chemical Simulation (GSQ) from Ponta Grossa State University - Theoretical investigation on Materials Chemistry