Alejandro Toro-Labbe

Papers authored by Alejandro Toro-Labbe

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2010 Maria Luisa Cerón, Barbara Herrera, Paulo Araya, Francisco Gracia

, Alejandro Toro-Labbé

The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis

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Esteban Vöhringer-Martinez, Alejandro Toro-Labbé

The role of water in the proton transfer reaction mechanism in tryptophan

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Freija De Vleeschouwer, Pablo Jaque, Paul Geerlings, Alejandro Toro-Labbé

, Frank De Proft

Regioselectivity of Radical Additions to Substituted Alkenes: Insight from Conceptual Density Functional Theory

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Pablo Jaque, José V. Correa, Frank De Proft, Alejandro Toro-Labbé

, Paul Geerlings

Regaining the Woodward– –Hoffmann rules for chelotropic reactions via conceptual DFT

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Fernanda Duarte, Alejandro Toro-Labbé

The catalytic effect of water on the keto-enol tautomerisation reaction of thioformic acid

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Jorge H. Vélez, Soledad Gutiérrez-Oliva, Fernando R. Díaz, Maria Angelica del Valle, Alejandro Toro-Labbé

, Jean C. Bernède, Gastón A. East

Electropolymerization of 3′,4′-disubstituted 2,2′:5′,2″-terthiophene derivatives. A theoretical and photovoltaic characterization

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Patricio Flores-Morales, Soledad Gutiérrez-Oliva, Eduardo Silva, Alejandro Toro-Labbé

The reaction electronic flux: A new descriptor of the electronic activity taking place during a chemical reaction. Application to the characterization of the mechanism of the Schiff’s base formation in the Maillard reaction

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Felipe A. Bulat, Alejandro Toro-Labbé

, Tore Brinck, Jane S. Murray, Peter Politzer

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies

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Peter Politzer, Jeffrey R. Reimers, Jane S. Murray, Alejandro Toro-Labb

Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions

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Vanessa Labet, Christophe Morell, Alejandro Toro-Labbé

, André Grand

Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanisms

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2009 Angel Leiva, César Saldías, Caterina Quezada, Alejandro Toro-Labbé

, Francisco J. Espinoza Beltrán, Marcela Urzúa, Ligia Gargallo, Deodato Radic

Gold-copolymer nanoparticles: Poly(ε-caprolactone)/poly(N-vinyl-2-pyrrolydone) Biodegradable triblock copolymer as stabilizer and reductant

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Víctor L. Cruz, Javier Ramos, Javier Martínez-Salazar, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé

Theoretical Study on a Multicenter Model Based on Different Metal Oxidation States for the Bis(imino)pyridine Iron Catalysts in Ethylene Polymerization

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Peter Politzer, Jorge Martinez, Jane S. Murray, Monica C. Concha, Alejandro Toro-Labbé

An electrostatic interaction correction for improved crystal density prediction

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Patricio Flores-Morales, Soledad Gutiérrez-Oliva, Eduardo Silva, Alejandro Toro-Labbé

Insights into the Maillard reaction. The mechanism of Schiff's base formation from the reaction force perspective

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William Tiznado, Nancy Perez-Peralta, Rafael Islas

, Alejandro Toro-Labbe

, Jesus M. Ugalde, Gabriel Merino

Designing 3-D Molecular Stars

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Freija De Vleeschouwer, Alejandro Toro-Labbé

, Soledad Gutiérrez-Oliva, Veronique Van Speybroeck

, Michel Waroquier, Paul Geerlings, Frank De Proft

Reversibility from DFT-Based Reactivity Indices: Intramolecular Side Reactions in the Polymerization of Poly(vinyl chloride)

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José V. Correa, Pablo Jaque, Julianna Oláh, Alejandro Toro-Labbé

, Paul Geerlings

Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives

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Pablo Jaque, Alejandro Toro-Labbé

, Paul Geerlings, Frank De Proft

Theoretical Study of the Regioselectivity of [2 + 2] Photocycloaddition Reactions of Acrolein with Olefins

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Alex Borgoo, Pablo Jaque, Alejandro Toro-Labbé

, Christian Van Alsenoy, Paul Geerlings

Analyzing Kullback-Leibler information profiles: An indication of their chemical relevance

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Jaroslav V. Burda, Jane S. Murray, Alejandro Toro-Labbé

, Soledad Gutiérrez-Oliva, Peter Politzer

Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene

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Papers authored by Alejandro Toro-Labbe