Publicaciones en colaboración con investigadores/as de Institut Universitaire de France (34)

2024

  1. Nitrogen sites prevail over textural properties in N-doped carbons for the oxygen reduction reaction

    Journal of Colloid and Interface Science, Vol. 654, pp. 446-453

2023

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

    Journal of Chemical Physics, Vol. 159, Núm. 14

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

    Journal of Chemical Physics, Vol. 158, Núm. 4

  3. SOS1-RSX-QIDH: A spin-opposite-scaled range-separated-exchange quadratic-integrand double-hybrid density functional

    Journal of Chemical Physics, Vol. 159, Núm. 23

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. Non-empirical double-hybrid density functionals as reliable tools for electronic structure calculations

    Electronic Structure, Vol. 4, Núm. 4

  4. 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

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

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

  6. 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. Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals

    Journal of Computational Chemistry, Vol. 42, Núm. 14, pp. 970-981

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

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

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

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

2020

  1. Computation of covalent and noncovalent structural parameters at low computational cost: Efficiency of the DH-SVPD method

    International Journal of Quantum Chemistry, Vol. 120, Núm. 13

  2. Nonempirical (double-hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

    International Journal of Quantum Chemistry, Vol. 120, Núm. 11

  3. Range-separated hybrid and double-hybrid density functionals: A quest for the determination of the range-separation parameter

    Journal of Chemical Physics, Vol. 152, Núm. 24

2019

  1. Double-hybrid functionals and tailored basis set: Fullerene (C60) dimer and isomers as test cases

    Journal of Physical Chemistry A, Vol. 123, Núm. 46, pp. 10040-10046

  2. Range-separated hybrid density functionals made simple

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

  3. Sp-hybridized carbon allotrope molecular structures: An ongoing challenge for density-functional approximations

    Journal of Chemical Physics, Vol. 151, Núm. 21

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