Argitalpenak (151) Ikertzaileren baten partaidetza izan duten argitalpenak

2024

  1. Chemical bonding dictates drastic critical temperature difference in two seemingly identical superconductors

    Proceedings of the National Academy of Sciences of the United States of America, Vol. 121, Núm. 14

  2. How electrons still guard the space: Electron number distribution functions based on QTAIM∩ELF intersections

    Journal of Chemical Physics, Vol. 160, Núm. 14

  3. Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation?

    Advanced Science, Vol. 11, Núm. 6

  4. Persistence of atoms in molecules: there is room beyond electron densities

    IUCrJ, Vol. 11, Núm. Pt 2, pp. 210-223

  5. Questing for homoleptic mononuclear manganese complexes with monodentate O-donor ligands

    Chemical Science, Vol. 15, Núm. 15, pp. 5564-5572

  6. Radical revelations: the pnictogen effect in linear acetylenes

    Physical Chemistry Chemical Physics, Vol. 26, Núm. 9, pp. 7718-7730

2023

  1. An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors

    Journal of Chemical Information and Modeling

  2. Atoms in molecules in real space: a fertile field for chemical bonding

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 15, pp. 10231-10262

  3. Calculation of the ELF in the excited state with single-determinant methods

    The Journal of chemical physics, Vol. 158, Núm. 17

  4. Cobalt-catalysed nucleophilic fluorination in organic carbonates

    Dalton Transactions, Vol. 52, Núm. 14, pp. 4585-4594

  5. Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges

    Journal of Chemical Information and Modeling, Vol. 63, Núm. 13, pp. 4100-4114

  6. Dual-Phosphorescent Heteroleptic Silver(I) Complex in Long-Lasting Red Light-Emitting Electrochemical Cells

    Advanced Optical Materials, Vol. 11, Núm. 15

  7. Exploring the Potential Energy Surface of Pt6 Sub-Nano Clusters Deposited over Graphene

    International Journal of Molecular Sciences, Vol. 24, Núm. 1

  8. Further Perspectives on the Teflate versus Fluoride Analogy: The Case of a Co(II) Pentafluoroorthotellurate Complex

    Inorganic Chemistry, Vol. 62, Núm. 32, pp. 12947-12953

  9. New developments in the Interacting Quantum Atoms (IQA) approach

    Chemical Reactivity: Volume 1: Theories and Principles (Elsevier), pp. 83-112

  10. Reply to: On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds

    Nature communications

  11. The Ehrenfest force field: A perspective based on electron density functions

    The Journal of chemical physics, Vol. 159, Núm. 23

  12. Wave function analyses of scandium-doped aluminium clusters, AlnSc (n = 1-24), and their CO2 fixation abilities

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 28, pp. 18854-18865

2022

  1. A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives

    Molecules (Basel, Switzerland), Vol. 27, Núm. 18

  2. A real space picture of the role of steric effects in SN2 reactions

    Journal of Computational Chemistry, Vol. 43, Núm. 11, pp. 785-795