All Stories

  1. In Silico Perspective on Avobenzone, Octisalate, Octocrylene, Homosalate, and Bemotrizinol as Organic UV Filters Using DFT, TD-DFT, and Molecular Dynamics

    Article • ACS Omega, February 2026, American Chemical Society (ACS)

    Professor Sergio Ricardo de Lazaro

  2. Structural and Electronic Properties of the Magnetic and Nonmagnetic X0.125Mg0.875B2 (X = Nb, Ni, Fe) Materials: A DFT/HSE06 Approach to Investigate Superconductor Behavior

    Article • ACS Omega, August 2024, American Chemical Society (ACS)

    Professor Sergio Ricardo de Lazaro

  3. WO3 nanostructures produced from tungsten welding electrode scraps: Temperature influence on optical and morphological characteristics

    Article • Materials Chemistry and Physics, June 2024, Elsevier

    Professor Sergio Ricardo de Lazaro

  4. Hybrid exchange–correlation functionals for van der Waals TiSe2 material: Parametrization versus a posteriori D3 dispersion corrections

    Article • Computational Materials Science, November 2022, Elsevier

    Professor Sergio Ricardo de Lazaro

  5. Synthesis, characterization and anticancer activities of cationic η6-p-cymene ruthenium(II) complexes containing phosphine and nitrogenous ligands

    Article • Polyhedron, September 2022, Elsevier

    Professor Sergio Ricardo de Lazaro

  6. Unveiling the shape-selective CoCr2-yScyO4 nanomagnetism

    Article • Applied Surface Science, February 2022, Elsevier

    Professor Sergio Ricardo de Lazaro

  7. Observation of dielectric dispersion and relaxation behavior in Ni2+-substituted cobalt ferrite nanoparticles

    Article • Journal of Materials Chemistry C, January 2022, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

  8. Unconventional Disorder by Femtosecond Laser Irradiation in Fe2O3

    Article • ACS Omega, October 2021, American Chemical Society (ACS)

    Professor Sergio Ricardo de Lazaro

  9. Magnetism and DFT calculations for understanding magnetic ground state of Fe doped Mn2O3

    Article • Journal of Alloys and Compounds, April 2021, Elsevier

    Professor Sergio Ricardo de Lazaro

  10. Enhancing hydrothermal formation of α-MnO2 nanoneedles over nanographite structures obtained by electrochemical exfoliation

    Article • Bulletin of Materials Science, March 2021, Springer Science + Business Media

    Professor Sergio Ricardo de Lazaro

  11. Surface and morphology investigation of FeCrO3 material in ilmenite-, corundum- and lithium niobate- polymorphs

    Article • Surfaces and Interfaces, February 2021, Elsevier

    Professor Sergio Ricardo de Lazaro

  12. Presence of excited electronic states on terbium incorporation in CaMoO4: Insights from experimental synthesis and first-principles calculations

    Article • Journal of Physics and Chemistry of Solids, February 2021, Elsevier

    Professor Sergio Ricardo de Lazaro

  13. Role of Surfaces in the Magnetic and Ozone Gas-Sensing Properties of ZnFe2O4 Nanoparticles: Theoretical and Experimental Insights

    Article • ACS Applied Materials & Interfaces, January 2021, American Chemical Society (ACS)

    Professor Sergio Ricardo de Lazaro

  14. Surface and morphological studies of LiNbO3: p-type semiconductivity on stoichiometric surfaces

    Article • New Journal of Chemistry, January 2021, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

  15. Synthesis and characterization of η6-p-cymene ruthenium(II) complexes containing alkyl- and methoxy-substituted triarylphosphines

    Article • Journal of Organometallic Chemistry, January 2021, Elsevier

    Professor Sergio Ricardo de Lazaro

  16. Towards shape-oriented Bi-doped CoCr2O4 nanoparticles from theoretical and experimental perspectives: structural, morphological, optical, electrical and magnetic properties

    Article • Journal of Materials Chemistry C, January 2021, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

  17. Magneto-optical coupling and Kerr effect in PbNiO3, PbCrO3, and PbMnO3 multiferroics: An excited-states approach

    Article • Journal of Magnetism and Magnetic Materials, November 2020, Elsevier

    Professor Sergio Ricardo de Lazaro

  18. Atomistic Perspective on the Intrinsic White-Light Photoluminescence of Rare-Earth Free MgMoO4 Nanoparticles

    Article • Crystal Growth & Design, September 2020, American Chemical Society (ACS)

    Professor Sergio Ricardo de Lazaro

  19. Density Functional Theory investigation of rhombohedral multiferroic oxides for photocatalytic water splitting and organic photodegradation

    Article • Journal of Photochemistry and Photobiology A Chemistry, September 2020, Elsevier

    Professor Sergio Ricardo de Lazaro

  20. Quantum mechanical modeling of Zn‐based spinel oxides: Assessing the structural, vibrational, and electronic properties

    Article • International Journal of Quantum Chemistry, July 2020, Wiley

    Professor Sergio Ricardo de Lazaro

  21. A broad theoretical investigation of R ‐3, R 3 c , and R ‐3 c polymorphs of FeCrO 3

    Article • Journal of the American Ceramic Society, June 2020, Wiley

    Professor Sergio Ricardo de Lazaro

  22. Connecting theory with experiment to understand the photocatalytic activity of CuO–ZnO heterostructure

    Article • Ceramics International, May 2020, Elsevier

    Professor Sergio Ricardo de Lazaro

  23. Structural, electronic, vibrational and magnetic properties of Zn2+ substituted MnCr2O4 nanoparticles

    Article • Journal of Magnetism and Magnetic Materials, May 2020, Elsevier

    Professor Sergio Ricardo de Lazaro

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

    Article • Journal of Magnetism and Magnetic Materials, April 2020, Elsevier

    Professor Sergio Ricardo de Lazaro

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

    Article • Applied Surface Science, April 2020, Elsevier

    Professor Sergio Ricardo de Lazaro

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

    Article • Journal of Materials Science, March 2020, Springer Science + Business Media

    Professor Sergio Ricardo de Lazaro

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

    Article • The Journal of Physical Chemistry C, February 2020, American Chemical Society (ACS)

    Professor Sergio Ricardo de Lazaro

  28. The antibacterial activity of p-tert-butylcalix[6]arene and its effect on a membrane model: molecular dynamics and Langmuir film studies

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

  29. Recent progress and approaches on the synthesis of Mn-doped zinc oxide nanoparticles: a theoretical and experimental investigation on the photocatalytic performance

    Article • New Journal of Chemistry, January 2020, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

  30. Structural, electronic and magnetic properties of Sc3+ doped CoCr2O4 nanoparticles

    Article • New Journal of Chemistry, January 2020, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

  31. Unraveling the relationship between exposed surfaces and the photocatalytic activity of Ag3PO4: an in-depth theoretical investigation

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

  32. First principle investigation of the exposed surfaces and morphology of β-ZnMoO4

    Article • Journal of Applied Physics, December 2019, American Institute of Physics

    Professor Sergio Ricardo de Lazaro, Renan Ribeiro

  33. Temperature dependence on phase evolution in the BaTiO 3 polytypes studied using ab initio calculations

    Article • International Journal of Quantum Chemistry, October 2019, Wiley

    Professor Sergio Ricardo de Lazaro

  34. Magnetic, electronic, ferroelectric, structural and topological analysis of AlFeO3, FeAlO3, FeVO3, BiFeO3 and PbFeO3 materials: Theoretical evidences of magnetoelectric coupling

    Article • Journal of Magnetism and Magnetic Materials, June 2019, Elsevier

    Professor Sergio Ricardo de Lazaro

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

    Article • Journal of Magnetism and Magnetic Materials, April 2019, Elsevier

    Professor Sergio Ricardo de Lazaro

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

    Article • Journal of Organometallic Chemistry, February 2019, Elsevier

    Professor Sergio Ricardo de Lazaro

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

    Article • New Journal of Chemistry, January 2019, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

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

    Article • Inorganic Chemistry, November 2018, American Chemical Society (ACS)

    Professor Sergio Ricardo de Lazaro

  39. Multiferroism and magnetic ordering in new NiBO 3 (B = Ti, Ge, Zr, Sn, Hf and Pb) materials: A DFT study

    Article • Journal of Magnetism and Magnetic Materials, November 2018, Elsevier

    Professor Sergio Ricardo de Lazaro

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

    Article • Computational Materials Science, October 2018, Elsevier

    Professor Sergio Ricardo de Lazaro

  41. Experimental and theoretical interpretation of magnetic ground state of FeMnO3

    Article • Journal of Alloys and Compounds, September 2018, Elsevier

    Professor Sergio Ricardo de Lazaro

  42. Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study

    Article • Applied Surface Science, September 2018, Elsevier

    Professor Sergio Ricardo de Lazaro

  43. Theoretical approach for determining the relation between the morphology and surface magnetism of Co 3 O 4

    Article • Journal of Magnetism and Magnetic Materials, May 2018, Elsevier

    Professor Sergio Ricardo de Lazaro

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

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

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

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

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

    Article • CrystEngComm, January 2018, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

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

    Article • physica status solidi (b), July 2017, Wiley

    Professor Sergio Ricardo de Lazaro

  48. DFT/B3LYP study on structural, electronic and dielectric properties of SnZr 0.50 Ti 0.50 O 3 lead-free ferroelectric material

    Article • Journal of Alloys and Compounds, April 2017, Elsevier

    Professor Sergio Ricardo de Lazaro

  49. A theoretical investigation of the Zn-doping influence on structural and electronic properties of BaTiO3

    Article • Solid State Ionics, December 2016, Elsevier

    Professor Sergio Ricardo de Lazaro

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

    Article • European Journal of Medicinal Chemistry, November 2016, Elsevier

    Professor Sergio Ricardo de Lazaro

  51. PM6, PM7 and RM1 Quantum Chemistry Modeling of MEH-PPV and PEDOT Polymers

    Article • Current Physical Chemistry, May 2016, Bentham Science Publishers

    Professor Sergio Ricardo de Lazaro

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

    Article • Current Physical Chemistry, May 2016, Bentham Science Publishers

    Professor Sergio Ricardo de Lazaro

  53. Interaction between active ruthenium complex [RuCl3(dppb)(VPy)] and phospholipid Langmuir monolayers: Effects on membrane electrical properties

    Article • Chemical Physics Letters, April 2016, Elsevier

    Professor Sergio Ricardo de Lazaro

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

    Article • Current Physical Chemistry, March 2016, Bentham Science Publishers

    Professor Sergio Ricardo de Lazaro

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

    Article • Current Physical Chemistry, March 2016, Bentham Science Publishers

    Professor Sergio Ricardo de Lazaro

  56. Theoretical Investigation on PEDOT Polymeric Chain Structure through Dimeric Rotational Barrier

    Article • Current Physical Chemistry, March 2016, Bentham Science Publishers

    Professor Sergio Ricardo de Lazaro

  57. A DFT/B3LYP Investigation of Sulfur Doping at 6.25% on ZnO Material

    Article • Current Physical Chemistry, February 2016, Bentham Science Publishers

    Professor Sergio Ricardo de Lazaro

  58. Ba-DOPED ZnO MATERIALS: A DFT SIMULATION TO INVESTIGATE THE DOPING EFFECT ON FERROELECTRICITY

    Article • Química Nova, January 2016, GN1 Genesis Network

    Professor Sergio Ricardo de Lazaro

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

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

  60. An experimental and theoretical study of the aggregate structure of calix[6]arenes in Langmuir films at the water/air interface

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

  61. The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study

    Article • RSC Advances, January 2016, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

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

    Article • IOP Conference Series Materials Science and Engineering, November 2015, Institute of Physics Publishing

    Professor Sergio Ricardo de Lazaro

  63. Electronic structure and magnetism of new ilmenite compounds for spintronic devices: FeBO3 (B = Ti, Hf, Zr, Si, Ge, Sn)

    Article • Journal of Magnetism and Magnetic Materials, November 2015, Elsevier

    Professor Sergio Ricardo de Lazaro

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

    Article • Journal of Magnetism and Magnetic Materials, October 2015, Elsevier

    Professor Sergio Ricardo de Lazaro

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

    Article • Surface and Coatings Technology, August 2015, Elsevier

    Professor Sergio Ricardo de Lazaro

  66. Structural, electronic and elastic properties of FeBO3(B = Ti, Sn, Si, Zr) ilmenite: a density functional theory study

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro

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

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Sergio Ricardo de Lazaro, Professor Alexandre Camilo Jr

  68. THEORETICAL INVESTIGATIONS OF THE BULK MODULUS IN THE TETRA-CUBIC TRANSITION OF PbTiO 3 MATERIAL

    Article • Química Nova, January 2014, GN1 Genesis Network

    Professor Sergio Ricardo de Lazaro

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

    Article • Química Nova, January 2012, FapUNIFESP (SciELO)

    Professor Sergio Ricardo de Lazaro

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

    Article • Ceramics International, January 2012, Elsevier

    Professor Sergio Ricardo de Lazaro

  71. Effect of temperature on glass-ceramic films prepared by impregnation of commercial float glass surfaces with oxide powders under pressure

    Article • Thin Solid Films, August 2010, Elsevier

    Professor Sergio Ricardo de Lazaro

  72. Reply to “Comment on ‘ Pb 1 − x Ca x TiO 3 solid solution ( x = 0.0 , 0.25, 0.50, and 0.75): A theoretical and experimental approach’”

    Article • Physical Review B, February 2010, American Physical Society (APS)

    Professor Sergio Ricardo de Lazaro

  73. Microstructure of ceramic particles infiltrated into float glass surfaces by high gas pressure impregnation

    Article • Journal of Alloys and Compounds, September 2009, Elsevier

    Professor Sergio Ricardo de Lazaro

  74. The role of oxygen vacancy in the photoluminescence property at room temperature of the CaTiO3

    Article • Journal of Applied Physics, August 2009, American Institute of Physics

    Professor Sergio Ricardo de Lazaro

  75. Structural conditions that leads to photoluminescence emission in SrTiO3: An experimental and theoretical approach

    Article • Journal of Applied Physics, July 2008, American Institute of Physics

    Professor Sergio Ricardo de Lazaro

  76. Strong violet–blue light photoluminescence emission at room temperature in SrZrO3: Joint experimental and theoretical study

    Article • Acta Materialia, June 2008, Elsevier

    Professor Sergio Ricardo de Lazaro

  77. Combined13C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A

    Article • International Journal of Quantum Chemistry, January 2008, Wiley

    Professor Sergio Ricardo de Lazaro

  78. Blue-green and red photoluminescence in CaTiO3:Sm

    Article • Journal of Luminescence, October 2007, Elsevier

    Professor Sergio Ricardo de Lazaro

  79. Er3+ as marker for order–disorder determination in the PbTiO3 system

    Article • Chemical Physics, May 2007, Elsevier

    Professor Sergio Ricardo de Lazaro

  80. Pb 1 − x Ca x TiO 3 solid solution ( x = 0.0 , 0.25, 0.50, and 0.75): A theoretical and experimental approach

    Article • Physical Review B, April 2007, American Physical Society (APS)

    Professor Sergio Ricardo de Lazaro

  81. Relation between photoluminescence emission and local order-disorder in the CaTiO3 lattice modifier

    Article • Applied Physics Letters, March 2007, American Institute of Physics

    Professor Sergio Ricardo de Lazaro

  82. Correlation among Order−Disorder, Electronic Levels, and Photoluminescence in Amorphous CT:Sm

    Article • Chemistry of Materials, June 2006, American Chemical Society (ACS)

    Professor Sergio Ricardo de Lazaro

  83. Electronic structure of Pb1−xLaxTiO3 ferroelectric materials from Ti 2p and O 1s soft x-ray absorption spectroscopy

    Article • Journal of Applied Physics, February 2006, American Institute of Physics

    Professor Sergio Ricardo de Lazaro

  84. Structural Analysis of Ti And Pb Citrate Using NMR and FT-Raman Signals and Quantum Mechanics Simulations

    Article • Journal of Sol-Gel Science and Technology, January 2006, Springer Science + Business Media

    Professor Sergio Ricardo de Lazaro

  85. Hybrid Organic−Inorganic Polymer:  A New Approach for the Development of Decoupled Polymer Electrolytes

    Article • Chemistry of Materials, September 2005, American Chemical Society (ACS)

    Professor Sergio Ricardo de Lazaro

  86. Propriedades eletrônicas e estruturais do PbTiO3: teoria do funcional de densidade aplicada a modelos periódicos

    Article • Química Nova, February 2005, FapUNIFESP (SciELO)

    Professor Sergio Ricardo de Lazaro

  87. Room temperature photoluminescence of the Li2ZnTi3O8 spinel: Experimental and theoretical study

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Professor Sergio Ricardo de Lazaro

  88. Structural and electronic properties of PbTiO3 slabs: a DFT periodic study

    Article • Surface Science, March 2004, Elsevier

    Professor Sergio Ricardo de Lazaro

  89. Theoretical and experimental study on the photoluminescence in BaTiO3 amorphous thin films prepared by the chemical route

    Article • Journal of Luminescence, July 2003, Elsevier

    Professor Sergio Ricardo de Lazaro

  90. The role of network modifiers in the creation of photoluminescence in CaTiO3

    Article • Materials Chemistry and Physics, February 2003, Elsevier

    Professor Sergio Ricardo de Lazaro