ANGEL JOSE PEREZ JIMENEZ-rekin lankidetzan egindako argitalpenak (79)

2024

  1. Application to nonlinear optical properties of the RSX-QIDH double-hybrid range-separated functional

    Journal of Computational Chemistry, Vol. 45, Núm. 13, pp. 995-1001

  2. 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

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

    Journal of Chemical Physics

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. Correlation vs. exchange competition drives the singlet-triplet excited-state inversion in non-alternant hydrocarbons

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 39, pp. 26417-26428

  3. Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 16, pp. 11697-11706

  4. 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

  5. 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

  6. RPA, an Accurate and Fast Method for the Computation of Static Nonlinear Optical Properties

    Journal of Chemical Theory and Computation, Vol. 19, Núm. 18, pp. 6062-6069

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

    Electronic Structure, Vol. 4, Núm. 4

  2. 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

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

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

  4. 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. Peri -Acenoacene molecules: Tuning of the singlet and triplet excitation energies by modifying their radical character

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 41, pp. 24016-24028

2020

  1. Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods

    Journal of Physical Chemistry A, Vol. 124, Núm. 18, pp. 3590-3600

  2. Nature (Hole or Electron) of Charge-Transfer Ability of Substituted Cyclopyrenylene Hoop-Shaped Compounds

    Journal of Physical Chemistry A, Vol. 124, Núm. 18, pp. 3555-3563

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

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

  4. Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops

    Journal of Organic Chemistry, Vol. 85, Núm. 1, pp. 129-141