All Stories

  1. The adsorption of rifampicin on gold or silver surfaces mediated by 2-mercaptoethanol investigated by surface-enhanced Raman scattering spectroscopy

    Article • Vibrational Spectroscopy, September 2016, Elsevier

    Dr. Diego Paschoal

  2. Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set

    Article • Journal of Computational Chemistry, August 2016, Wiley

    Dr. Diego Paschoal

  3. Structural Analysis of High-Spin States of S0-S4 at OEC Complex: A Theoretical Approach of Small Models

    Article • Journal of the Brazilian Chemical Society, January 2016, Sociedade Brasileira de Quimica (SBQ)

    Dr. Diego Paschoal

  4. Computational protocol to predict hyperpolarizabilities of large π-conjugated organic push–pull molecules

    Article • Organic Electronics, January 2016, Elsevier

    Dr. Diego Paschoal

  5. Non-centrosymmetric crystals of newN-benzylideneaniline derivatives as potential materials for non-linear optics

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, July 2015, International Union of Crystallography

    Dr. Diego Paschoal

  6. Adsorption study of antibiotics on silver nanoparticle surfaces by surface-enhanced Raman scattering spectroscopy

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, February 2015, Elsevier

    Dr. Diego Paschoal

  7. NLO-X (X = I-III): New Gaussian basis sets for prediction of linear and nonlinear electric properties

    Article • International Journal of Quantum Chemistry, April 2014, Wiley

    Dr. Diego Paschoal

  8. Exploring the Potential Energy Surface for the Interaction of Sterically Hindered Trichloro(diethylenetriamine)gold(III) Complexes with Water

    Article • The Journal of Physical Chemistry A, November 2012, American Chemical Society (ACS)

    Dr. Diego Paschoal

  9. Exploring the potential energy surface for interaction of a trichloro(diethylenetriamine)gold(III) complex with strong nucleophiles

    Article • Chemical Physics Letters, October 2012, Elsevier

    Dr. Diego Paschoal

  10. The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin

    Article • Journal of Computational Chemistry, July 2012, Wiley

    Dr. Diego Paschoal

  11. Ab initio calculation of electric properties for the BH, CO, CS and N2 molecules

    Article • Journal of Molecular Structure THEOCHEM, November 2009, Elsevier

    Dr. Diego Paschoal