Publicaciones en colaboración con investigadoras/es de Universitat de Girona (54)

2023

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

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

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

    Journal of Chemical Theory and Computation

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

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. Nine questions on energy decomposition analysis

    Journal of Computational Chemistry, Vol. 40, Núm. 26, pp. 2248-2283

  4. Partition of optical properties into orbital contributions

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

  5. Singling Out Dynamic and Nondynamic Correlation

    Journal of Physical Chemistry Letters, Vol. 10, Núm. 14, pp. 4032-4037

  6. The Coulomb Hole of the Ne Atom

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

2018

  1. An Objective Alternative to IUPAC's Approach To Assign Oxidation States

    Angewandte Chemie - International Edition, Vol. 57, Núm. 33, pp. 10525-10529

  2. 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

  3. Electron-Pair Distribution in Chemical Bond Formation

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

  4. Mechanism of the Selective Fe-Catalyzed Arene Carbon-Hydrogen Bond Functionalization

    ACS Catalysis, Vol. 8, Núm. 5, pp. 4313-4322