All Stories

  1. Assessment of the nonempirical r2SCAN-QIDH double-hybrid density functional against large and diverse datasets

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

    Juan-Carlos Sancho-Garcia

  2. Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions

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

    Juan-Carlos Sancho-Garcia

  3. Violation of Hund’s rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods

    Article • The Journal of Chemical Physics, January 2022, American Institute of Physics

    Juan-Carlos Sancho-Garcia

  4. sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations

    Article • The Journal of Chemical Physics, December 2019, American Institute of Physics

    Juan-Carlos Sancho-Garcia

  5. Range-separated hybrid density functionals made simple

    Article • The Journal of Chemical Physics, May 2019, American Institute of Physics

    Juan-Carlos Sancho-Garcia, Carlo Adamo

  6. DLPNO-CCSD(T) scaled methods for the accurate treatment of large supramolecular complexes

    Article • Journal of Computational Chemistry, May 2017, Wiley

    Juan-Carlos Sancho-Garcia