Publicacions (229) Publicacions de ANGEL MARTIN PENDAS

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. 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. 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. 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

  4. Electron Number Distribution Functions

    Comprehensive Computational Chemistry, First Edition: Volume 1-4 (Elsevier), pp. V2-28-V2-54

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

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

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

    Nature communications

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

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

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

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

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

    Nature Communications, Vol. 13, Núm. 1

  5. Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks

    Theoretical Chemistry Accounts, Vol. 141, Núm. 4

  6. Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?

    Journal of Physical Chemistry A, Vol. 126, Núm. 11, pp. 1871-1880

  7. Localization and Delocalization in Solids from Electron Distribution Functions

    Journal of Chemical Theory and Computation, Vol. 18, Núm. 7, pp. 4245-4254