Publications by authors named "Alejandro Toro-Labbe"

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C
Chemical reactivity from linear response eigenfunctions and eigenvalues.
Rémi Grincourt, Guillaume Hoffmann, Frédéric Guégan, Vincent Tognetti, Laurent Joubert

J Chem Phys· October 2025

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How does dopamine convert into norepinephrine? Insights on the key step of the reaction.
Angie Carolay Forero-Girón, Alejandro Toro-Labbé

J Mol Model· January 2025

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Complexes between 2,2'-azobis(2-methylpropionamidine) dihydrochloride (AAPH) and cucurbit[]uril hosts modulate the yield and fate of photolytically-generated AAPH radicals.
Angie C Forero-Girón, Mauricio Oyarzún, Kevin Droguett, Denis Fuentealba, Soledad Gutiérrez-Oliva

RSC Adv· November 2024

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Basis Electronic Activity of Molecular Systems. A Theory of Bond Reactivity.
Francisca J Benítez, Soledad Gutiérrez-Oliva, Bárbara Herrera, Alejandro Toro-Labbé

J Phys Chem A· March 2024

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Electron Spin-Dependent Electrocatalysis for the Oxygen Reduction Reaction in a Chiro-Self-Assembled Iron Phthalocyanine Device.
Laura Scarpetta-Pizo, Ricardo Venegas, Pablo Barrías, Karina Muñoz-Becerra, Nayareth Vilches-Labbé

Angew Chem Int Ed Engl· January 2024

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High-Level Coupled-Cluster Study on Substituent Effects in H Activation by Low-Valent Aluminyl Anions.
Nery Villegas-Escobar, Preston R Hoobler, Alejandro Toro-Labbé, Henry F Schaefer

J Phys Chem A· February 2023

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The transition state region in nonsynchronous concerted reactions.
Sara Gómez, Natalia Rojas-Valencia, Alejandro Toro-Labbé, Albeiro Restrepo

J Chem Phys· February 2023

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How Does Electronic Activity Drive Chemical Reactions? Insights from the Reaction Electronic Flux for the Conversion of Dopamine into Norepinephrine.
Angie Carolay Forero-Girón, Alejandro Toro-Labbé

J Phys Chem A· July 2022

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Contrasting the Mechanism of H Activation by Monomeric and Potassium-Stabilized Dimeric Al Complexes: Do Potassium Atoms Exert any Cooperative Effect?
Nery Villegas-Escobar, Alejandro Toro-Labbé, Henry F Schaefer

Chemistry· December 2021

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Substituent Effects on Aluminyl Anions and Derived Systems: A High-Level Theory.
Preston R Hoobler, Nery Villegas-Escobar, Justin M Turney, Alejandro Toro-Labbé, Henry F Schaefer

J Phys Chem A· December 2021

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Interacting Quantum Atoms Analysis of the Reaction Force: A Tool to Analyze Driving and Retarding Forces in Chemical Reactions.
César Barrales-Martínez, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, Ángel Martín Pendás

Chemphyschem· October 2021

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A statistical thermodynamics view of electron density polarisation: application to chemical selectivity.
Frédéric Guégan, Vincent Tognetti, Jorge I Martínez-Araya, Henry Chermette, Lynda Merzoud

Phys Chem Chem Phys· October 2020

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Diels-Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic flux.
Jennifer Paola Hernández Mancera, Francisco Núñez-Zarur, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, Ricardo Vivas-Reyes

J Comput Chem· September 2020

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Spectral Decomposition of the Reaction Force Constant.
Felipe Urcelay, Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva

J Phys Chem A· March 2020

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Formation of Formic Acid Derivatives through Activation and Hydroboration of CO by Low-Valent Group 14 (Si, Ge, Sn, Pb) Catalysts.
Nery Villegas-Escobar, Henry F Schaefer, Alejandro Toro-Labbé

J Phys Chem A· February 2020

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Theoretical study of glycine amino acid adsorption on graphene oxide.
Ana C Rossi-Fernández, Nery Villegas-Escobar, Daniela Guzmán-Angel, Soledad Gutiérrez-Oliva, Ricardo M Ferullo

J Mol Model· January 2020

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A molecular electron density theory study of the insertion of CO into frustrated Lewis pair boron-amidines: a [4 + 1] cycloaddition reaction.
Mar Ríos-Gutiérrez, Luis R Domingo, René S Rojas, Alejandro Toro-Labbé, Patricia Pérez

Dalton Trans· June 2019

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Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C and cyclopentadiene.
Nery Villegas-Escobar, Albert Poater, Miquel Solà, Henry F Schaefer, Alejandro Toro-Labbé

Phys Chem Chem Phys· February 2019

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Hydrogenation and hydration of carbon dioxide: a detailed characterization of the reaction mechanisms based on the reaction force and reaction electronic flux analyses.
Daniela Guzmán-Angel, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé

J Mol Model· January 2019

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Mechanistic details of ethylene polymerization reaction using methallyl nickel(ii) catalysts.
Daniela E Ortega, Diego Cortés-Arriagada, Alejandro Toro-Labbé

Phys Chem Chem Phys· September 2018

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Reaction Electronic Flux Perspective on the Mechanism of the Zimmerman Di-π-methane Rearrangement.
Ricardo A Matute, Patricia Pérez, Eduardo Chamorro, Nery Villegas-Escobar, Diego Cortés-Arriagada

J Org Chem· June 2018

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An extension of the Marcus equation: the Marcus potential energy function.
Soledad Gutiérrez-Oliva, Bárbara Herrera, Alejandro Toro-Labbé

J Mol Model· March 2018

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The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study.
Filip Šebesta, Mateusz Z Brela, Silvia Diaz, Sebastian Miranda, Jane S Murray

J Comput Chem· December 2017

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Insights into the Mechanism of Ground and Excited State Double Proton Transfer Reaction in Formic Acid Dimer.
Santanab Giri, Rakesh Parida, Madhurima Jana, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbe

J Phys Chem A· December 2017

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A DFT study of hydrogen and methane activation by B(CF)/P(t-Bu) and Al(CF)/P(t-Bu) frustrated Lewis pairs.
Nery Villegas-Escobar, Alejandro Toro-Labbé, Marcos Becerra, Misael Real-Enriquez, Jose R Mora

J Mol Model· August 2017

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