Miguel Gallegos

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

Miguel Gallegos, Valentín Vassilev-Galindo, Igor Poltavsky et al. · Nature Communications · 2024 · 70 citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +15

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

Miguel González-Lainez, Miguel Gallegos, Julen Munárriz et al. · Organometallics · 2022 · 63 citations · Full text

Natural Sciences, Chemistry, Inorganic Chemistry +16

On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds

José Manuel Guevara‐Vela, Miguel Gallegos, Mónica A. Valentín‐Rodríguez et al. · Molecules · 2021 · 30 citations · Full text

Natural Sciences, Chemistry, Physics +17

Challenging the electrostatic <i>σ</i>‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach

Fernando Jiménez‐Grávalos, Miguel Gallegos, Ángel Martín Pendás et al. · Journal of Computational Chemistry · 2021 · 29 citations

Natural Sciences, Chemistry, Physics +17

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

Miguel Gallegos, Aurora Costales, Ángel Martín Pendás · ChemPhysChem · 2021 · 26 citations

Natural Sciences, Chemistry, Physics +13