ANGEL MARTIN PENDAS-rekin lankidetzan egindako argitalpenak (19)

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

    ChemPhysChem, Vol. 25, Núm. 21

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

    Nature Communications, Vol. 15, Núm. 1

  4. 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

  5. Radical revelations: the pnictogen effect in linear acetylenes

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

2023

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

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

  2. 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

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

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

  4. 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. 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

  4. NNAIMQ: A neural network model for predicting QTAIM charges

    Journal of Chemical Physics, Vol. 156, Núm. 1

2021

  1. Challenging the electrostatic σ-hole picture of halogen bonding using minimal models and the interacting quantum atoms approach

    Journal of Computational Chemistry, Vol. 42, Núm. 10, pp. 676-687

  2. Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**

    ChemPhysChem, Vol. 22, Núm. 8, pp. 775-787

  3. Energetics of Electron Pairs in Electrophilic Aromatic Substitutions

    Molecules (Basel, Switzerland), Vol. 26, Núm. 2

  4. On the relationship between hydrogen bond strength and the formation energy in resonance-assisted hydrogen bonds

    Molecules, Vol. 26, Núm. 14

2019

  1. Mimicking Enzymes: Asymmetric Induction inside a Carbamate-Based Steroidal Cleft

    Organic Letters, Vol. 21, Núm. 11, pp. 3994-3997

  2. On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids

    Theoretical Chemistry Accounts, Vol. 138, Núm. 9