Miguel Gallegos

Latest

Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine
Organocatalytic CS2 insertion into epoxides in neat conditions: a straightforward approach for the efficient synthesis of Di- and tri-thiocarbonates
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors
Does Aromaticity Play a Role in Electronic and Structural Properties of YBn (n=2–14) Clusters?
Effect of Explicit Hydration on the Cisplatin Reaction Mechanism with Adenine and Guanine
Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors
Radical revelations: the pnictogen effect in linear acetylenes
Calculation of the ELF in the excited state with single-determinant methods
Developing a User-Friendly Code for the Fast Estimation of Well-Behaved Real-Space Partial Charges
Wave function analyses of scandium-doped aluminium clusters, AlnSc (n = 1–24), and their CO2 fixation abilities
A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives
A real space picture of the role of steric effects in SN2 reactions
Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?
NNAIMQ: A neural network model for predicting QTAIM charges
Challenging the electrostatic σ‐hole picture of halogen bonding using minimal models and the interacting quantum atoms approach
Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**
Energetics of Electron Pairs in Electrophilic Aromatic Substitutions
On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds
Mimicking Enzymes: Asymmetric Induction inside a Carbamate-Based Steroidal Cleft
On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids