Publicaciones en colaboración con investigadoras/es de Universitat de Girona (40)

2024

  1. Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 8, pp. 3144-3153

  2. Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 16, pp. 12619-12627

2023

  1. Pitfall in simulations of vibronic TD-DFT spectra: diagnosis and assessment

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 44, pp. 30193-30197

2022

  1. How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?

    The journal of physical chemistry letters, Vol. 13, Núm. 25, pp. 5963-5968

  2. MAPPING THE NETWORKED CONTEXT OF COPERNICUS, MICHELANGELO, AND DELLA MIRANDOLA IN WIKIPEDIA

    Advances in Complex Systems, Vol. 25, Núm. 5-6

2021

  1. How Many Electrons Does a Molecular Electride Hold?

    Journal of Physical Chemistry A, Vol. 125, Núm. 22, pp. 4819-4835

  2. Martensitic transformation, magnetic and magnetocaloric properties of Ni-Mn-Fe-Sn Heusler ribbons

    Journal of Materials Research and Technology, Vol. 12, pp. 1091-1103

  3. Ni-mn-sn-cu alloys after thermal cycling: Thermal and magnetic response

    Materials, Vol. 14, Núm. 22

2020

  1. A new tuned range-separated density functional for the accurate calculation of second hyperpolarizabilities

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 21, pp. 11871-11880

  2. Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates

    Chemical Science, Vol. 11, Núm. 19, pp. 5043-5051

  3. Magnetic properties, martensitic and magnetostructural transformations of ferromagnetic Ni–Mn–Sn–Cu shape memory alloys

    Applied Physics A: Materials Science and Processing, Vol. 126, Núm. 5

  4. Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyanines

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 29, pp. 16579-16594

2019

  1. Can Density Functional Theory Be Trusted for High-Order Electric Properties? the Case of Hydrogen-Bonded Complexes

    Journal of Chemical Theory and Computation, Vol. 15, Núm. 6, pp. 3570-3579

  2. First report on a solvent-free preparation of polymer inclusion membranes with an ionic liquid

    Molecules, Vol. 24, Núm. 10

  3. Partition of optical properties into orbital contributions

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 28, pp. 15380-15391

  4. The Coulomb Hole of the Ne Atom

    ChemistryOpen, Vol. 8, Núm. 4, pp. 411-417

2018

  1. Corrigendum: On the performance of natural orbital functional approximations in the Hubbard model (Journal of Physics Condensed Matter (2017) 29 (425602) DOI: 10.1088/1361-648X/aa80ca)

    Journal of Physics Condensed Matter

  2. Electron-Pair Distribution in Chemical Bond Formation

    Journal of Physical Chemistry A, Vol. 122, Núm. 7, pp. 1916-1923

2017

  1. Comprehensive benchmarking of density matrix functional approximations

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 35, pp. 24029-24041

  2. Correlation of crystalline structure with magnetic and transport properties of glass-coated microwires

    Crystals, Vol. 7, Núm. 2