All Stories

  1. Study of the Electronic Structure of Coronene Doped with Nitrogen Atoms and Its Effect on CO2 Capture

    Article • ACS Omega, April 2025, American Chemical Society (ACS)

    Mr Leonardo Baptista

  2. ESTUDO COMPUTACIONAL DA INFLUÊNCIA DE CO2 NO EMPILHAMENTO-π DE MONÔMEROS DE CORONENO SUBSTITUÍDOS COM ENXOFRE

    Article • Química Nova, January 2025, Sociedade Brasileira de Quimica (SBQ)

    Mr Leonardo Baptista

  3. Natural Products in the Treatment of Neurological Diseases (Part 1): Cannabinoids and Ginger Extracts

    Article • AIDASCO Reviews, December 2024, Association for the International Development of Academic and Scientific Collaboration

    Mr Leonardo Baptista

  4. Natural Products in the Treatment of Neurological Diseases (Part 2): Host-Guest Complexes

    Article • AIDASCO Reviews, December 2024, Association for the International Development of Academic and Scientific Collaboration

    Mr Leonardo Baptista

  5. Energy and spectroscopic parameters of neutral and cations isomers of the CnH2 (n = 2–6) families using high‐level ab‐initio approaches

    Article • Journal of Computational Chemistry, August 2024, Wiley

    Mr Leonardo Baptista

  6. Molecular Insights into the Binding and Conformational Changes of Hepcidin25 Blood Peptide with 4-Aminoantipyrine and Their Sorption Mechanism by Carboxylic-Functionalized Multiwalled Carbon Nanotubes: A Comprehensive Spectral Analysis and Molecular Dy...

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

    Mr Leonardo Baptista

  7. Deciphering the irradiation induced fragmentation–rearrangement mechanisms in valence ionized CF3CH2F

    Article • The Journal of Chemical Physics, March 2024, American Institute of Physics

    Antonio Carlos Fontes dos Santos, Mr Leonardo Baptista

  8. Computational Study on the Enzyme–Ligand Relationship between Cannabis Phytochemicals and Human Acetylcholinesterase: Implications in Alzheimer’s Disease

    Article • The Journal of Physical Chemistry B, October 2023, American Chemical Society (ACS)

    Mr Leonardo Baptista

  9. Phosphine Reactivity and Its Implications for Pyrolysis Experiments and Astrochemistry

    Article • The Journal of Physical Chemistry A, January 2023, American Chemical Society (ACS)

    Mr Leonardo Baptista

  10. Phosphine reactivity and its implications for pyrolysis experiments and astrochemistry

    Article • November 2022, American Chemical Society (ACS)

    Mr Leonardo Baptista

  11. Theoretical study about the hydrogen abstraction reactions on methyl acetate on combustion conditions

    Article • Journal of Molecular Modeling, July 2022, Springer Science + Business Media

    Mr Leonardo Baptista

  12. Numerical simulation of the gas-phase thermal decomposition and the detonation of H2O2/H2O mixtures

    Article • Reaction Kinetics Mechanisms and Catalysis, January 2022, Springer Science + Business Media

    Mr Leonardo Baptista

  13. Using Python and Google Colab to Teach Physical Chemistry During Pandemic

    Article • February 2021, American Chemical Society (ACS)

    Mr Leonardo Baptista

  14. The first microsolvation step for furans: New experiments and benchmarking strategies

    Article • The Journal of Chemical Physics, April 2020, American Institute of Physics

    Mr Leonardo Baptista, Michael Harding

  15. Approach to evaluate the gas/aerosol partition coefficient of organic volatile compounds using DFT methods associated with polarizable continuum models

    Article • Atmospheric Environment, March 2020, Elsevier

    Mr Leonardo Baptista

  16. Prediction of Rate Coefficients for the H2CO + OH → HCO + H2O Reaction at Combustion, Atmospheric and Interstellar Medium Conditions

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

    Mr Leonardo Baptista

  17. PREPARAÇÃO E VALIDAÇÃO DE ARQUIVOS DE ENTRADA PARA USO NO SIMULADOR DE QUALIDADE DO AR (CMAQ)

    Article • Química Nova, January 2020, Sociedade Brasileira de Quimica (SBQ)

    Mr Leonardo Baptista

  18. Theoretical investigation of the formic acid decomposition kinetics

    Article • International Journal of Chemical Kinetics, December 2019, Wiley

    Mr Leonardo Baptista

  19. Thermodynamic and kinetic aspects of glycine and its radical cation under interstellar medium conditions

    Article • Monthly Notices of the Royal Astronomical Society, April 2019, Oxford University Press (OUP)

    Mr Leonardo Baptista

  20. Interaction of polyelectrolyte complex between sodium alginate and chitosan dimers with a single glyphosate molecule: A DFT and NBO study

    Article • Carbohydrate Polymers, October 2018, Elsevier

    Mr Leonardo Baptista

  21. Solvation of barium atoms and singly charged cations in acetonitrile clusters

    Article • The Journal of Chemical Physics, September 2018, American Institute of Physics

    Mr Leonardo Baptista

  22. The effect of carbon-chain oxygenation in the carbon-carbon dissociation

    Article • Journal of Molecular Modeling, June 2018, Springer Science + Business Media

    Mr Leonardo Baptista

  23. The furan microsolvation blind challenge for quantum chemical methods: First steps

    Article • The Journal of Chemical Physics, January 2018, American Institute of Physics

    Mr Leonardo Baptista, Michael Harding

  24. A molecular dynamics study of components of the ginger (Zingiber officinale) extract inside human acetylcholinesterase: implications for Alzheimer disease

    Article • Journal of Biomolecular Structure and Dynamics, November 2017, Taylor & Francis

    Mr Leonardo Baptista

  25. SO3 formation from the X-ray photolysis of SO2 astrophysical ice analogues: FTIR spectroscopy and thermodynamic investigations

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Mr Leonardo Baptista

  26. Theoretical and experimental investigation for SO 3 production in SO 2 -rich astrophysical environments

    Article • Journal of Physics Conference Series, September 2015, Institute of Physics Publishing

    Mr Leonardo Baptista

  27. Theoretical study of Δ-3-(+)-carene oxidation

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

    Mr Leonardo Baptista

  28. Theoretical study of dissociation and recombination reactions involving methane cation.

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

    Mr Leonardo Baptista

  29. Theoretical and experimental investigation on the stability of Cn=1–6H− and Cn=1–4Hx+ clusters

    Article • Chemical Physics, January 2013, Elsevier

    Mr Leonardo Baptista

  30. Positive molecular ions and ion-neutral complexes in the gas phase: Structure and stability of C2 H4 O2 +· and C2 H4 O2 2...

    Article • International Journal of Quantum Chemistry, July 2012, Wiley

    Mr Leonardo Baptista

  31. Formation Routes of Interstellar Glycine Involving Carboxylic Acids: Possible Favoritism Between Gas and Solid Phase

    Article • Astrobiology, November 2011, Mary Ann Liebert Inc

    Mr Leonardo Baptista

  32. Kinetics and Thermodynamics of Limonene Ozonolysis

    Article • The Journal of Physical Chemistry A, September 2011, American Chemical Society (ACS)

    Mr Leonardo Baptista

  33. Photodissociation of methyl formate in circumstellar environment: stability under soft X-rays

    Article • Monthly Notices of the Royal Astronomical Society, September 2011, Oxford University Press (OUP)

    Mr Leonardo Baptista

  34. Carbonyl Oxides Reactions from Geraniol-trans-(3,7-dimethylocta-2,6-dien-1-ol), 6-Methyl-5-hepten-2-one, and 6-Hydroxy-4-methyl-4-hexenal Ozonolysis: Kinetics and Mechanisms

    Article • The Journal of Physical Chemistry A, June 2011, American Chemical Society (ACS)

    Mr Leonardo Baptista

  35. Theoretical Investigation on the Stability of Negatively Charged Formic Acid Clusters

    Article • The Journal of Physical Chemistry A, June 2010, American Chemical Society (ACS)

    Mr Leonardo Baptista

  36. Theoretical Study of the Addition of OH Radicals to trans-Geraniol-(3,7-dimethylocta-2,6-dien-1-ol), 6-Methyl-5-hepten-2-one, and 6-Hydroxy-4-methyl-4-hexenal

    Article • The Journal of Physical Chemistry A, April 2010, American Chemical Society (ACS)

    Mr Leonardo Baptista

  37. Theoretical Investigation on the Stability of Ionic Formic Acid Clusters

    Article • The Journal of Physical Chemistry A, November 2008, American Chemical Society (ACS)

    Mr Leonardo Baptista

  38. Theoretical investigation of the gas phase oxidation mechanism of dimethyl sulfoxide by OH radical

    Article • Journal of Molecular Structure THEOCHEM, February 2008, Elsevier

    Mr Leonardo Baptista

  39. Oxidation mechanism of dimethyl sulfoxide (DMSO) by OH radical in liquid phase

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Mr Leonardo Baptista

  40. Theoretical study of fluorination reaction by diethylaminosulfur trifluoride (DAST)

    Article • Journal of Molecular Structure THEOCHEM, March 2006, Elsevier

    Mr Leonardo Baptista