Publicaciones (161) Publicaciones en las que ha participado algún/a investigador/a

2024

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

    Journal of Chemical Information and Modeling, Vol. 64, Núm. 8, pp. 3059-3079

  2. Atoms in Molecules

    Exploring Chemical Concepts Through Theory and Computation (wiley), pp. 189-206

  3. 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

  4. Critical assessment of the x-ray restrained wave function approach: Advantages, drawbacks, and perspectives for density functional theory and periodic ab initio calculations

    Journal of Chemical Physics, Vol. 160, Núm. 23

  5. Deciphering Pyramidanes: A Quantum Chemical Topology Approach

    ChemPhysChem

  6. Does Aromaticity Play a Role in Electronic and Structural Properties of YBn (n=2–14) Clusters?

    ChemPhysChem

  7. Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors

    Nature Communications, Vol. 15, Núm. 1

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

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

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

    Advanced Science, Vol. 11, Núm. 6

  10. New global minimum conformers for the Pt19 and Pt20 clusters: low symmetric species featuring different active sites

    Journal of Molecular Modeling, Vol. 30, Núm. 9

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

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

  12. Pyrolytic conversion of glucose into hydroxymethylfurfural and furfural: Benchmark quantum-chemical calculations

    Journal of Computational Chemistry

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

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

  14. Radical revelations: the pnictogen effect in linear acetylenes

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

  15. Unveiling the Potential of Haloalkenes as Electron Density Acceptors

    Crystal Growth and Design, Vol. 24, Núm. 13, pp. 5775-5780

2023

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

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

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

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

  3. Chapter 8 - Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules

    Advances in Quantum Chemical Topology Beyond QTAIM (Elsevier Science), pp. 193-223

  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