Browsing by author "Gallegos González, Miguel"

A QCT view of the interplay between hydrogen bonds and aromaticity in small CHON derivatives

Gallegos González, Miguel

; Barrena Espés, Daniel

; Guevara Vela, José Manuel

; Rocha Rinza, Tomás; Martín Pendás, Ángel

(2022)

A real space picture of the role of steric effectsin SN2 reactions

Gallegos González, Miguel

; Costales Castro, María Aurora

; Martín Pendás, Ángel

(2022)

An unsupervised machine learning approach for the automatic construction of local chemical descriptors

Gallegos González, Miguel

; Isamura, B. K.; Popelier, P. L. A.; Martín Pendás, Ángel

(2024)

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

Echeverri, Andrea; Gallegos González, Miguel

; Gómez, Tatiana; Martín Pendás, Ángel

; Cárdenas, Carlos (2023)

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

Jiménez Grávalos, Fernando

; Gallegos González, Miguel

; Martín Pendás, Ángel

; Novikov, Alexander (2021)

Copper-catalyzed azide-alkyne cycloaddition (CuAAC) by functionalized NHC-based polynuclear catalysts: scope and mechanistic insights

González Lainez, M.; Gallegos González, Miguel

; Munárriz Tabuenca, Julen

; Azpiroz, R.; Passarelli, V.; Jiménez, M. V.; Pérez Torrente, J. J. (2022)

Developing a user-friendly code for the fast estimation of well-behaved real-space partial charges

Gallegos González, Miguel

; Martín Pendás, Ángel

(2023)

Does steric hindrance actually govern the competition between bimolecular substitution and elimination reactions?

Gallegos González, Miguel

; Costales Castro, María Aurora

; Martín Pendás, Ángel

(2022)

Energetic descriptors of steric hindrance in real space: an improved IQA picture

Gallegos González, Miguel

; Costales Castro, María Aurora

; Martín Pendás, Ángel

(2021)

Energetics of Electron Pairs in Electrophilic Aromatic Substitutions

Munárriz, Julen; Gallegos González, Miguel

; Contreras García, Julia

; Martín Pendás, Ángel

(2021)

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

Gallegos González, Miguel

; Vassilev Galindo, V.; Poltavsky, I.; Martín Pendás, Ángel

; Tkatchenko, A. (2024)

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

Concellón Fernández, María del Carmen

; Martín Rodríguez, Judith

; Gallegos González, Miguel

; Fanjul Mosteirin, Marco Noé

; Costales Castro, María Aurora

; Martín Pendás, Ángel

; Amo Sánchez, Vicente del

(2019)

New developments in the interacting quantum atoms (iqa) approach

Gallegos González, Miguel

; Francisco Miguélez, Evelio

; Martín Pendás, Ángel

(2023)

New venues in electron density analysis

Landeros Rivera, B.; Gallegos González, Miguel

; Munárriz Tabuenca, Julen

; Laplaza, R.; Contreras García, J. (2022)

NNAIMQ: a neural network model for predicting QTAIM charges

Gallegos González, Miguel

; Guevara Vela, José Manuel

; Martín Pendás, Ángel

(2022)

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

Gallegos González, Miguel

; Gil Guerrero, Sara; Fernández Alarcon, Alberto

; Bouzas Ramos, Diego

; Martín, J.; Concellón Fernández, María del Carmen

; Amo Sánchez, Vicente del

; Costa Fernández, José Manuel

; Mendoza Meroño, Rafael

; García-Granda, Santiago

; Martín Pendás, Ángel

; Costales Castro, María Aurora

(2019)

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

Guevara Vela, José Manuel

; Gallegos González, Miguel

; Valentín Rodríguez, M. A.; Costales Castro, María Aurora

; Rocha Rinza, T.; Martín Pendás, Ángel

(2021)

Radical revelations: the pnictogen effect in linear acetylenes

Gallegos González, Miguel

; Amo Sánchez, Vicente del

; Guevara Vela, José Manuel

; Moreno Alcántar, G.; Martín Pendás, Ángel

(2024)

Wave function analyses of scandium-doped aluminium clusters, alnsc (n = 1-24), and their co2 fixation abilities

Guevara Vela, José Manuel

; Sauza de la Vega, Arturo; Gallegos González, Miguel

; Martín Pendás, Ángel

; Rocha Rinza, T. (2023)

Browsing by author "Gallegos González, Miguel"

A QCT view of the interplay between hydrogen bonds and aromaticity in small CHON derivatives ﻿

A real space picture of the role of steric effectsin SN2 reactions ﻿

An unsupervised machine learning approach for the automatic construction of local chemical descriptors ﻿

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

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

Copper-catalyzed azide-alkyne cycloaddition (CuAAC) by functionalized NHC-based polynuclear catalysts: scope and mechanistic insights ﻿

Developing a user-friendly code for the fast estimation of well-behaved real-space partial charges ﻿

Does steric hindrance actually govern the competition between bimolecular substitution and elimination reactions? ﻿

Energetic descriptors of steric hindrance in real space: an improved IQA picture ﻿

Energetics of Electron Pairs in Electrophilic Aromatic Substitutions ﻿

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

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

New developments in the interacting quantum atoms (iqa) approach ﻿

New venues in electron density analysis ﻿

NNAIMQ: a neural network model for predicting QTAIM charges ﻿

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

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

Radical revelations: the pnictogen effect in linear acetylenes ﻿

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 effectsin SN2 reactions

An unsupervised machine learning approach for the automatic construction of local chemical descriptors

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

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

Copper-catalyzed azide-alkyne cycloaddition (CuAAC) by functionalized NHC-based polynuclear catalysts: scope and mechanistic insights

Developing a user-friendly code for the fast estimation of well-behaved real-space partial charges

Does steric hindrance actually govern the competition between bimolecular substitution and elimination reactions?

Energetic descriptors of steric hindrance in real space: an improved IQA picture

Energetics of Electron Pairs in Electrophilic Aromatic Substitutions

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

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

New developments in the interacting quantum atoms (iqa) approach

New venues in electron density analysis

NNAIMQ: a neural network model for predicting QTAIM charges

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

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

Radical revelations: the pnictogen effect in linear acetylenes

Wave function analyses of scandium-doped aluminium clusters, alnsc (n = 1-24), and their co2 fixation abilities