All Stories

  1. Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes

    Article • The Journal of Chemical Physics, September 2023, American Institute of Physics

    Celestino Angeli

  2. The localization spread and polarizability of rings and periodic chains

    Article • The Journal of Chemical Physics, September 2021, American Institute of Physics

    Celestino Angeli

  3. Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+bimetallic complex

    Article • Journal of Computational Chemistry, March 2015, Wiley

    Celestino Angeli, Dr Alex Domingo

  4. The localization tensor for the H2 molecule: Closed formulae for the Heitler-London and related wavefunctions and comparison with full configuration interaction

    Article • The Journal of Chemical Physics, February 2013, American Institute of Physics

    Celestino Angeli

  5. The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods

    Article • The Journal of Chemical Physics, July 2012, American Institute of Physics

    Celestino Angeli, Carmen J. Calzado

  6. Excitation energies of retinal chromophores: critical role of the structural model

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Celestino Angeli

  7. The lowest singlet states of octatetraene revisited

    Article • The Journal of Chemical Physics, May 2011, American Institute of Physics

    Celestino Angeli

  8. Temperature and composition dependence of the Soret coefficient in Lennard-Jones mixtures presenting evaporation/condensation phase transition

    Article • The Journal of Chemical Physics, March 2011, American Institute of Physics

    Celestino Angeli

  9. The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Celestino Angeli, Carmen J. Calzado