Tipping the balance: theoretical interrogation of divergent extended heterolytic fragmentations

Croix J. Laconsay, Ka Yi Tsui and Dean J. Tantillo

Chem. Sci., 2020, 11, 2231
DOI: 10.1039/C9SC05161A

Theoretical study on the photochemistry of furoylazides: Curtius rearrangement and subsequent reactions

Jian Li, Meng-Kai Liu, Quan-Song Li and Ze-Sheng Li

Phys. Chem. Chem. Phys., 2020, 22, 28317
DOI: 10.1039/D0CP05539E

Mechanistic details of ethylene polymerization reaction using methallyl nickel(ii) catalysts

Daniela E. Ortega, Diego Cortés-Arriagada and Alejandro Toro-Labbé

Phys. Chem. Chem. Phys., 2018, 20, 22915
DOI: 10.1039/C8CP03955K

Why is a proton transformed into a hydride by [NiFe] hydrogenases? An intrinsic reactivity analysis based on conceptual DFT

Siyao Qiu, Luis Miguel Azofra, Douglas R. MacFarlane and Chenghua Sun

Phys. Chem. Chem. Phys., 2016, 18, 15369
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Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene

Nery Villegas-Escobar, Albert Poater, Miquel Solà, Henry F. Schaefer and Alejandro Toro-Labbé

Phys. Chem. Chem. Phys., 2019, 21, 5039
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Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux

Cristina Ortega-Moo, Rocio Durán, Bárbara Herrera, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé and Rubicelia Vargas

Phys. Chem. Chem. Phys., 2017, 19, 14512
DOI: 10.1039/C7CP01304C

The reaction fragility spectrum

Ludwik Komorowski, Piotr Ordon and Mateusz Jędrzejewski

Phys. Chem. Chem. Phys., 2016, 18, 32658
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Pushing the limits of concertedness. A waltz of wandering carbocations

Marta Castiñeira Reis, Carlos Silva López, Olalla Nieto Faza and Dean J. Tantillo

Chem. Sci., 2019, 10, 2159
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The catalytic effect of the NH3 base on the chemical events in the caryolene‐forming carbocation cascade

Daniela E. Ortega, Quynh Nhu N. Nguyen, Dean J. Tantillo and Alejandro Toro‐Labbé

J Comput Chem, 2016, 37, 1068
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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 and Alejandro Toro-Labbé

J Mol Model, 2019, 25
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An extension of the Marcus equation: the Marcus potential energy function

Soledad Gutiérrez-Oliva, Bárbara Herrera and Alejandro Toro-Labbé

J Mol Model, 2018, 24
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Ligand Substitution in Ni(CO)4─Computational Discovery of a Long-Suspected “Dark Pathway” and a Detailed Analysis of the Intrinsic Reaction Coordinate

Dušan Ćoćić, Ralph Puchta, Jürgen Kapp, Ulrich Fekl, Haijun Jiao and Rudi van Eldik

Inorg. Chem., 2026, 65, 776
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Theoretical study of the furfuryl benzoate and furfuryl acetate pyrolysis

Jose R. Mora, Luis Rincón, F. Javier Torres, Cesar H. Zambrano and Carlos Muñoz

J of Physical Organic Chem, 2019, 32
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Symmetry-adapted reaction electronic flux in cycloaddition reactions

Nery Villegas-Escobar, Stefan Vogt-Geisse, Soledad Gutiérrez-Oliva and Alejandro Toro-Labbé

Theor Chem Acc, 2016, 135
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Effects of the ionization in the tautomerism of uracil: A reaction electronic flux perspective

Al Mokhtar Lamsabhi, Soledad Gutiérrez‐Oliva, Otilia Mó, Alejandro Toro‐Labbé and Manuel Yáñez

J Comput Chem, 2015, 36, 2135
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Theoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures

D. Cortés-Arriagada, A. Toro-Labbe, J. R. Mora, L. Rincón, R. Mereau and F. J. Torres

J Mol Model, 2017, 23
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Insights into the variations of kinetic and potential energies in a multi-bond reaction: the reaction electronic flux perspective

Nery Villegas-Escobar

J Mol Model, 2024, 30
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Transition from synchronous to asynchronous mechanisms in 1,3-dipolar cycloadditions: a polarizability perspective

César Barrales-Martínez, Rocío Durán and Pablo Jaque

J Mol Model, 2024, 30
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Kudi: A free open-source python library for the analysis of properties along reaction paths

Stefan Vogt-Geisse

J Mol Model, 2016, 22
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Double Gold Activation of 1‐Ethynyl‐2‐(Phenylethynyl)Benzene Toward 5‐exo‐dig and 6‐endo‐dig Cyclization Reactions

Nery Villegas‐Escobar, Mie Højer Larsen (née Vilhelmsen), Soledad Gutiérrez‐Oliva, A. Stephen K. Hashmi and Alejandro Toro‐Labbé

Chemistry A European J, 2017, 23, 13360
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[1,3]-Hydride Shift in α-Boryl Cations: Strategic Design of Fluorine-Triggered Cyclopropanation

Seungcheol Han, Yeosan Lee, Jaeyoon Seo, Junseok Lee and Seung Hwan Cho

J. Am. Chem. Soc., 2025, 147, 25910
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Detailed Investigation of Ligand Exchange Reaction Mechanisms on Solvated Be2+ Cations IX

Dušan Ćoćić, Sarah Volkamer, Andreas Nachtmann, Ralph Puchta and Rudi van Eldik

J. Phys. Chem. C, 2025, 129, 14841
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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 and Alejandro Toro-Labbé

J. Phys. Chem. A, 2022, 126, 4156
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Shannon entropy variation as a global indicator of electron density contraction at interatomic regions in chemical reactions

César Barrales-Martínez, Rocío Durán and Julio Caballero

J Mol Model, 2024, 30
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Revealing carbocations in highly asynchronous concerted reactions: The ene-type reaction between dithiocarboxylic acids and alkenes

Maria-Assunta Chiacchio, Laura Legnani, Pierluigi Caramella, Tomás Tejero and Pedro Merino

Tetrahedron, 2018, 74, 5627
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Exploring the Nature of the Energy Barriers on the Mechanism of the Zirconocene-Catalyzed Ethylene Polymerization: A Quantitative Study from Reaction Force Analysis

Daniela E. Ortega, Ricardo A. Matute and Alejandro Toro-Labbé

J. Phys. Chem. C, 2020, 124, 8198
DOI: 10.1021/acs.jpcc.9b11615

Exploring ethylene insertion reaction mechanism in nickel complexes: a comparative study by the reaction force and reaction electronic flux in molecular and SiO2-supported catalysts

Daniela E. Ortega and Diego Cortés-Arriagada

J Mol Model, 2024, 30
DOI: 10.1007/s00894-024-06073-1