Publicaciones en las que colabora con Éric A.G. Brémond (37)

2024

  1. Axial-equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 10, pp. 8094-8105

  2. Comment on “Dispersion-corrected r2SCAN based double-hybrid functionals” [J. Chem. Phys. 159, 224103 (2023)]

    Journal of Chemical Physics

  3. Evaluating Noncovalent Interactions in Halogenated Molecules with Double-Hybrid Functionals and a Dedicated Small Basis Set

    Journal of Physical Chemistry A, Vol. 128, Núm. 31, pp. 6581-6592

  4. Searching the Best Double-Hybrid Density Functional to Correctly Predict the Singlet-Triplet Excited-State Inversion in Organic Systems

    Journal of Physical Chemistry C, Vol. 128, Núm. 43, pp. 18313-18327

  5. Study of Sterically Crowded Alkanes: Assessment of Non-Empirical Density Functionals Including Double-Hybrid (Cost-Effective) Methods

    ChemPhysChem

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. Non-empirical quadratic-integrand double-hybrid (QIDH) functionals: Merging DFT and wavefunction methods through parameter-free expressions

    Annual Reports in Computational Chemistry (Elsevier Ltd), pp. 87-119

  4. 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