Publicaciones (18) Publicaciones de MIGUEL GALLEGOS GONZALEZ

2024

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

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

  5. 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. Copper-Catalyzed Azide-Alkyne Cycloaddition (CuAAC) by Functionalized NHC-Based Polynuclear Catalysts: Scope and Mechanistic Insights

    Organometallics, Vol. 41, Núm. 15, pp. 2154-2169

  4. 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

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

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

  6. New venues in electron density analysis

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 36, pp. 21538-21548

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