All Stories

  1. 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

  2. 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

  3. 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

  4. 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

  5. Theoretical investigation of the formic acid decomposition kinetics

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

    Mr Leonardo Baptista

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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

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

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

    Mr Leonardo Baptista

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

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

    Mr Leonardo Baptista

  16. 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

  17. 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

  18. 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

  19. Kinetics and Thermodynamics of Limonene Ozonolysis

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

    Mr Leonardo Baptista

  20. 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

  21. 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

  22. 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

  23. 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

  24. 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

  25. 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

  26. 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

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

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

    Mr Leonardo Baptista