Publicaciones en colaboración con investigadores/as de University of Paris-Sorbonne (11)

2022

  1. Double Hybrids and Noncovalent Interactions: How Far Can We Go?

    Journal of Physical Chemistry A, Vol. 126, Núm. 16, pp. 2590-2599

  2. Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew's Ladder of Density-Functional Approximations

    Journal of Chemical Theory and Computation, Vol. 18, Núm. 1, pp. 293-308

  3. Stability of the polyynic form of C18, C22, C26, and C30nanorings: A challenge tackled by range-separated double-hybrid density functionals

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 7, pp. 4515-4525

  4. Tackling an accurate description of molecular reactivity with double-hybrid density functionals

    Journal of Chemical Physics, Vol. 156, Núm. 16

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

    Journal of Chemical Physics, Vol. 156, Núm. 3

2021

  1. Beyond Chemical Accuracy for Alkane Thermochemistry: The DH thermo Approach

    Journal of Organic Chemistry, Vol. 86, Núm. 8, pp. 5538-5545

  2. Pairing double hybrid functionals with a tailored basis set for an accurate thermochemistry of hydrocarbons

    RSC Advances, Vol. 11, Núm. 42, pp. 26073-26082

2019

  1. Range-separated hybrid density functionals made simple

    Journal of Chemical Physics, Vol. 150, Núm. 20

2018

  1. Communication: Accurate description of interaction energies and three-body effects in weakly bound molecular complexes by PBE-QIDH models

    Journal of Chemical Physics, Vol. 149, Núm. 4

  2. Range-Separated Double-Hybrid Functional from Nonempirical Constraints

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 8, pp. 4052-4062

2002

  1. Measurement of the conductance of a hydrogen molecule

    Nature, Vol. 419, Núm. 6910, pp. 906-909