Publicaciones (147) Publicaciones en las que ha participado algún/a investigador/a

2024

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

    Advanced Science, Vol. 11, Núm. 6

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

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

  3. Radical revelations: the pnictogen effect in linear acetylenes

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

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. Cobalt-catalysed nucleophilic fluorination in organic carbonates

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

  4. 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

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

    Advanced Optical Materials, Vol. 11, Núm. 15

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

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

  7. 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

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

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

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

    Nature communications

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

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

  11. 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

  3. Amphiphilic cyclodextrins: Dimerization and diazepam binding explored by molecular dynamics simulations

    Journal of Molecular Liquids, Vol. 349

  4. Atomic shell structure from Born probabilities: Comparison to other shell descriptors and persistence in molecules

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

  5. Chemical Information

    Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory: Volume 1 (wiley), pp. 349-374

  6. Collective interactions among organometallics are exotic bonds hidden on lab shelves

    Nature Communications, Vol. 13, Núm. 1