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Alejandro Miguel Toro Labbé

PROFESOR TITULAR

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Santiago, Chile

Quantum Chemistry, Molecular Physics, Density Functional Theory, Dynamic of Chemical Reactions.

Ciencias Físicas, UNIVERSITE PIERRE ET MARIE CURIE-PARIS VI. Francia, 1984
Química, UNIVERSIDAD DE CHILE. Chile, 1979
Físico Química, UNIVERSITE PIERRE ET MARIE CURIE-PARIS VI. Francia, 1980

Profesor Full Time

UNIVERSIDAD DE CHILE

Ciencias

Santiago, Chile

1977 - 1997
Profesor Full Time

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Química

Santiago, Chile

1998 - A la fecha
Posdoctoral Fellow Full Time

PENNSYLVANIA STATE UNIVERSITY

State College, Estados Unidos

1986 - 1988

Profesor Visitante Full Time

Freiburg Institute for Advanced Studies

Freiburg, Alemania

2017 - A la fecha
Profesor Visitante Full Time

Université de Lyon

Lyon, Francia

2016 - 2016

12 tesis de Licenciatura en Química.
2 tesis de Magister en Química.
17 tesis de Doctorado en Química.

Participación en ferias Explora y varios proyectos de difusión científica a través del Núcleo Milenio Chemical Processes and catalysis.

Catedra Presidencial

Republica de Chile

Chile, 1998

Cátedra Presidencial en Ciencias fue un Proyecto-Premio otorgado por el Presidente de la República de Chile.
Beca John Simon Guggenheim

JOHN SIMON GUGGENHEIM MEMORIAL FOUNDATION

Estados Unidos, 2006

Beca de la Fundación Guggenheim para realizar estadías de investigación para un proyecto de desarrollo científico específico.
Beca Marie S. Curie

ALBERT-LUDWIGS-UNIVERSITAT FREIBURG

Alemania, 2017

Beca Marie S. Curie otorgada por la Unión Europea para un período sabático en el Freiburg Institute for Advanced Studies.


Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C-60 and cyclopentadiene Villegas-Escobar, N; Poater A.; Sola, M; Schaefer, HF; Toro-Labbe, A. Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Hydrogenation and hydration of carbon dioxide: a detailed characterization of the reaction mechanisms based on the reaction force and reaction electronic flux analyses Guzman-Angel, D; Gutierrez-Oliva, S; Toro-Labbe, A. Article ISI SCOPUS JOURNAL OF MOLECULAR MODELING (2019)
An extension of the Marcus equation: the Marcus potential energy function Gutierrez-Oliva, S; Herrera, B; Toro-Labbe, A. Article ISI SCOPUS JOURNAL OF MOLECULAR MODELING (2018)
Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase Miranda-Rojas, S; Fernandez I.; Kastner, J; Toro-Labbe, A.; Mendizabal, F Article ISI SCOPUS ChemCatChem (2018)
Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations Cortés-Arriagada, Diego; Villegas-Escobar, Nery; Miranda-Rojas, Sebastián; Toro-Labbé, Alejandro Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
High level potential energy surface and mechanism of Al(CH3)(2)OCH3-promoted lactone polymerization: initiation and propagation Vogt-Geisse, Stefan; Mata, Ricardo A.; Toro-Labbé, Alejandro Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Oxidized and Si-doped graphene: emerging adsorbents for removal of dioxane Cortés-Arriagada, Diego; Miranda-Rojas, Sebastián; Ortega, Daniela E.; Toro-Labbé, Alejandro Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux Ortega-Moo, Cristina; Durán, Rocio; Herrera, Bárbara; Gutiérrez-Oliva, Soledad; Toro-Labbé, Alejandro; Vargas, Rubicelia Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
The Role of Co-Activation and Ligand Functionalization in Neutral Methallyl Nickel(II) Catalysts for Ethylene Oligomerization and Polymerization Ortega, Daniela E.; Cortés-Arriagada, Diego; Trofymchuk, Oleksandra S.; Yepes, Diana; Gutiérrez-Oliva, Soledad; Rojas, René S.; Toro-Labbé, Alejandro Article ISI SCOPUS CHEMISTRY-A EUROPEAN JOURNAL (2017)
Why Low Valent Lead(II) Hydride Complex Would be a Better Catalyst for CO2 Activation than Its 14 Group Analogues? Villegas-Escobar, Nery; Ortega, Daniela E.; Cortés-Arriagada, Diego; Durán, Rocío; Yepes, Diana; Gutiérrez-Oliva, Soledad; Toro-Labbé, Alejandro Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY C (2017)
A theoretical investigation of the removal of methylated arsenic pollutants with silicon doped graphene Cortés-Arriagada D.; Toro-Labbe, A. Article ISI SCOPUS JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING (2016)
About the electronic and photophysical properties of iridium(III)-pyrazino[2,3-f][1,10]-phenanthroline based complexes for use in electroluminescent devices Cortes-Arriagada, D; Sanhueza, L.; Gonzalez, I; Dreyse, P; Toro-Labbe, A Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Aluminum and iron doped graphene for adsorption of methylated arsenic pollutants Cortés-Arriagada, Diego; Toro-Labbé, Alejandro Article ISI SCOPUS APPLIED SURFACE SCIENCE (2016)
Chemical potential and reaction electronic flux in symmetry controlled reactions Vogt-Geisse, S; Toro-Labbe, A. Article ISI SCOPUS Journal of Computational Chemistry (2016)
Insights into the use of Au19Cu and Au19Pd clusters for adsorption of trivalent arsenic Cortés-Arriagada D.; Toro-Labbe, A. Article ISI SCOPUS Theoretical Chemistry Accounts (2016)
New cyclometalated Ir( III ) complexes with bulky ligands with potential applications in LEC devices: experimental and theoretical studies of their photophysical properties Dreyse, Paulina; Gonzalez, Ivan; Cortes-Arriagada, Diego; Ramirez, Oscar; Salas, Ignacio; Gonzalez, Andrea; Toro-Labbe, Alejandro; Loeb, Barbara Article ISI SCOPUS NEW JOURNAL OF CHEMISTRY (2016)
Reaction electronic flux and its role in DNA intramolecular proton transfers Durán, Rocío; Vöhringer-Martinez, Esteban; Toro-Labbé, Alejandro; Herrera, Bárbara Article ISI SCOPUS JOURNAL OF MOLECULAR MODELING (2016)
Role of water in intramolecular proton transfer reactions of formamide and thioformamide Guzman-Angel, D; Inostroza-Rivera, R; Gutierrez-Oliva, S; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS THEORETICAL CHEMISTRY ACCOUNTS (2016)
Role of water in intramolecular proton transfer reactions of formamide and thioformamide Guzman-Angel, D; Inostroza-Rivera, R; Gutierrez-Oliva, S; Herrera B.; Toro-Labbe, A Article Theoretical Chemistry Accounts (2016)
Symmetry-adapted reaction electronic flux in cycloaddition reactions Villegas-Escobar, Nery; Vogt-Geisse, Stefan; Gutiérrez-Oliva, Soledad; Toro-Labbé, Alejandro Article ISI SCOPUS THEORETICAL CHEMISTRY ACCOUNTS (2016)
Synthesis of new phosphorescent imidoyl-indazol and phosphine mixed ligand Cu(I) complexes structural characterization and photophysical properties Cabrera, AR; Gonzalez, IA; Cortes-Arriagada, D; Natali, M; Berke, H; Daniliuc, CG; Camarada, MB; Toro-Labbe, A; Rojas, RS; Salas, CO Article ISI SCOPUS RSC ADVANCES (2016)
The catalytic effect of the NH3 base on the chemical events in the caryolene-forming carbocation cascade Ortega, Daniela E.; Nguyen, Quynh Nhu N.; Tantillo, Dean J.; Toro-Labbé, Alejandro Article ISI SCOPUS JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate Saez, David Adrian; Vogt-Geisse, Stefan; Inostroza-Rivera, Ricardo; Kuba?, Tomáš; Elstner, Marcus; Toro-Labbé, Alejandro; Vöhringer-Martinez, Esteban Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs Perez, P.; Yepes D.; Jaque, P; Chamorro, E.; Domingo, LR; Rojas, RS; Toro-Labbe, A Article ISI SCOPUS Physical Chemistry Chemical Physics (2015)
A detailed analysis of the mechanism of a carbocationic triple shift rearrangement Ortega, DE; Gutierrez-Oliva, S; Tantillo, DJ; Toro-Labbe, A Article ISI SCOPUS Physical Chemistry Chemical Physics (2015)
A Family of Ir-III Complexes with High Nonlinear Optical Response and Their Potential Use in Light-Emitting Devices Gonzalez, I; Cortes-Arriagada, D; Dreyse, P; Sanhueza-Vega, L; Ledoux-Rak, I; Andrade, D; Brito, I; Toro-Labbe, A; Soto-Arriaza, M; Caramori, S; Loeb, B Article ISI SCOPUS European Journal of Inorganic Chemistry (2015)
A Family of Ir-III Complexes with High Nonlinear Optical Response and Their Potential Use in Light-Emitting Devices Gonzalez I.; Cortes-Arriagada, D; Dreyse P.; Sanhueza-Vega, L; Ledoux-Rak, I; Andrade D.; Brito I.; Toro-Labbe, A; Soto-Arriaza, M; Caramori, S; Loeb B. Article European Journal of Inorganic Chemistry (2015)
Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions Inostroza-Rivera, R; Yahia-Ouahmed, M; Tognetti, V; Joubert, L; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS Physical Chemistry Chemical Physics (2015)
Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions Inostroza-Rivera, R; Yahia-Ouahmed, M; Tognetti, V; Joubert, L; Herrera B.; Toro-Labbe, A Article Physical Chemistry Chemical Physics (2015)
Binding of Trivalent Arsenic onto the Tetrahedral Au-20 and Au19Pt Clusters: Implications in Adsorption and Sensing Cortes-Arriagada, D; Oyarzun, MP; Sanhueza, L.; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry A (2015)
Catalytic Mechanism of H-2 Activation by a Carbenoid Aluminum Complex Villegas-Escobar, N; Gutierrez-Oliva, S; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry C (2015)
Effects of the Ionization in the Tautomerism of Uracil: A Reaction Electronic Flux Perspective Lamsabhi, AM; Gutierrez-Oliva, S; Mó O.; Toro-Labbe, A; Yañez M. Article Journal of Computational Chemistry (2015)
Effects of the Ionization in the Tautomerism of Uracil: A Reaction Electronic Flux Perspective Lamsabhi, AM; Gutierrez-Oliva, S; Mó O.; Toro-Labbe, A; Yañez M. Article ISI SCOPUS Journal of Computational Chemistry (2015)
Improving As(III) adsorption on graphene based surfaces: impact of chemical doping Cortes-Arriagada, D; Toro-Labbe, A Article ISI SCOPUS Physical Chemistry Chemical Physics (2015)
Improving As(III) adsorption on graphene based surfaces: impact of chemical doping Cortes-Arriagada, D; Toro-Labbe, A Article Physical Chemistry Chemical Physics (2015)
Insights into the chemical meanings of the reaction electronic flux Morell C.; Tognetti, V; Bignon, E; Dumont, E; Hernandez-Haro, N; Herrera, B.; Grand A.; Gutierrez-Oliva, S; Joubert, L; Toro-Labbe, A; Chermette, H Article ISI SCOPUS Theoretical Chemistry Accounts (2015)
Mechanistic insights into the dehalogenation reaction of fluoroacetate/fluoroacetic acid Miranda-Rojas, S; Toro-Labbe, A Article ISI SCOPUS Journal of Chemical Physics (2015)
Reaction Electronic Flux as a Fluctuation of Relative Interatomic Electronic Populations Martinez-Araya J.I.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY C (2015)
The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective Trofymchuk, OS; Ortega, DE; Gutierrez-Oliva, S; Rojas, RS; Toro-Labbe, A Article ISI SCOPUS Journal of Molecular Modeling (2015)
In pursuit of negative Fukui functions: molecules with very small band gaps Echegaray, E; Rabi, S; Cardenas, C.; Zadeh, FH; Rabi, N; Lee S.; Anderson, JSM; Toro-Labbe, A; Ayers, PW Article Journal of Molecular Modeling (2014)
In pursuit of negative Fukui functions: molecules with very small band gaps Echegaray, E; Rabi,S.; Cárdenas C; Zadeh, FH; Rabi, N.; Lee S.; Anderson, JSM; Toro-Labbe, A; Ayers, PW Article ISI SCOPUS JOURNAL OF MOLECULAR MODELING (2014)
Polarizability of neutral copper clusters Jaque, P; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF MOLECULAR MODELING (2014)
Revisiting the seemingly straightforward hydrogen cyanide/hydrogen isocyanide isomerisation Gutierrez-Oliva, S; Diaz S.; Toro-Labbe, A; Lane, P; Murray, JS; Politzer, P Article ISI MOLECULAR PHYSICS (2014)
The mechanism of chemisorption of hydrogen atom on graphene: Insights from the reaction force and reaction electronic flux Cortes-Arriagada, D; Gutierrez-Oliva, S; Herrera, B.; Soto K.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF CHEMICAL PHYSICS (2014)
The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux Giri, S; Inostroza-Rivera, R; Herrera B.; Nunez, AS; Lund, F; Toro-Labbe, A Article Journal of Molecular Modeling (2014)
The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux Giri S.; Inostroza-Rivera, R; Herrera, B.; Nunez, AS; Lund F.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF MOLECULAR MODELING (2014)
Using the reaction force and the reaction electronic flux on the proton transfer of formamide derived systems Inostroza-Rivera, R; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
A Detailed Look at the Reaction Mechanisms of Substituted 2 Carbenes with Water Sara Gómez; Doris Guerra; Jose G. López; Alejandro Toro-Labbé; Albeiro Restrepo Article Journal of Physical Chemistry A (2013)
A Detailed Look at the Reaction Mechanisms of Substituted Carbenes with Water Gómez S.; Guerra, D; Lopez, JG; Toro-Labbe, A; Restrepo, A Article ISI SCOPUS Journal of Physical Chemistry A (2013)
Can Starlike C6Li6 be Treated as a Potential H-2 Storage Material? Giri S.; Lund F.; Nunez, AS; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry C (2013)
Can Starlike C6Li6 be Treated as a Potential H-2 Storage Material? Giri, S; Lund, F; Nunez, AS; Toro-Labbe, A Article JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Fine structure in the transition region: reaction force analyses of water-assisted proton transfers Yepes D.; Murray, JS; Santos, JC; Toro-Labbe, A; Politzer, P; Jaque, P Article ISI SCOPUS Journal of Molecular Modeling (2013)
In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity Echegaray, E; Cárdenas C; Rabi,S.; Rabi, N.; Lee S.; Zadeh, FH; Toro-Labbe, A; Anderson, JSM; Ayers, PW Article ISI SCOPUS Journal of Molecular Modeling (2013)
Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study Ceron, ML; Herrera, B.; Araya, P; Gracia, F.; Toro-Labbe, A Article ISI SCOPUS Journal of Molecular Modeling (2013)
Is hyper-hardness more chemically relevant than expected? Morell C.; Grand A.; Toro-Labbe, A; Chermette, H Article ISI SCOPUS Journal of Molecular Modeling (2013)
Modeling the mechanism of glycosylation reactions between ethanol, 1,2-ethanediol and methoxymethanol Azofra, LM; Alkorta, I; Toro-Labbe, A; ELGUERO, J Article ISI SCOPUS Physical Chemistry Chemical Physics (2013)
Reaction Electronic Flux Analysis Toward Exploring the Gas and Solvent Phase Mechanism of Menshutkin Reaction S. Giri; R. Inostrosa-Rivera; B. Herrera; A. Nuñez; F. Lund; A. Toro-Labbé Article Journal of Molecular Modeling (2013)
A Relation Between Different Scales of Electrophilicity: Are the Scales Consistent Along a Chemical Reaction? C. Morrel; B. Herrera; Soledad Gutiérrez-Oliva; M. L. Céron; A. Grand; Alejandro Toro-Labbé Article Journal of Physical Chemistry A (2012)
A Relation between Different Scales of Electrophilicity: Are the Scales Consistent Along a Chemical Reaction? Morell C.; Herrera, B.; Gutierrez-Oliva, S; Ceron M.-L.; Grand A.; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry A (2012)
Applying Sanderson rules to the formation reaction of hydrogen-bonded dimers Inostroza-Rivera, R; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS Computational and Theoretical Chemistry (2012)
Applying Sanderson Rules to the Formation Reaction of Hydrogen-Bonded Dimers Ricardo Inostroza-Rivera; B. Herrera; Alejandro Toro-Labbe Article Computational and Theoretical Chemistry (2012)
Electronic activity in chelotropic and cycloaddition reactions Correa J.V.; Jaque, P; Geerlings P.; Toro-Labbe, A Article ISI SCOPUS International Journal of Quantum Chemistry (2012)
Elucidating the Catalytic Role of Mg(II) in the Intramolecular Proton Transfer Reaction in Thymine Vogt-Geisse, S; Gutierrez-Oliva, S; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS Journal of the Mexican Chemical Society (2012)
Elucidating the Catalytic Role of Mg(II) in the Intramolecular Proton Transfer Reaction in Thymine Stefan Vogt-Geisse; Soledad Gutierrez-Oliva; Barbara Herrera; Alejandro Toro-Labbé Article Journal of the Mexican Chemical Society (2012)
How Does Pin1 Catalyze the Cis-Trans Prolyl Peptide Bond Isomerization? A QM/MM and Mean Reaction Force Study Vohringer-Martinez, E; Duarte F.; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry B (2012)
Insights into the Mechanism of a SN2 Reaction from the Reaction Force and the Reaction Electronic Flux Santanab Giri; Eleonora Echegaray; Paul W. Ayers; Alvaro S. Núñez; Fernando Lund; Alejandro Toro-Labbé Article Journal of Physical Chemistry A (2012)
Insights into the Mechanism of an S(N)2 Reaction from the Reaction Force and the Reaction Electronic Flux Giri S.; Echegaray, E; Ayers, P.W.; Nunez, A. S.; Lund F.; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry A (2012)
Mechanisms of Formation of Hemiacetals: Intrinsic Reactivity Analysis Azofra L.M.; Alkorta, I; ELGUERO, J; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry A (2012)
Perspectives on the Reaction Force Peter Politzer; Alejandro Toro-Labbé; Soledad Gutiérrez-Oliva; Jane S. Murray Article Advances in Quantum Chemistry (2012)
The Electronic Activity in Chelotropic and Cycloaddition Reactions J. V. Correa; P. Jaque; Paul Geerlings; Alejandro Toro-Labbé Article International Journal of Quantum Chemistry (2012)
The Mechanism of Ethylene Polymerization Reaction Catalyzed by Group IVB Metallocenes. A Rational Analysis Through the Use of Reaction Force Martinez-Araya J.I.; Quijada, R; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry C (2012)
TheWoodward Hoffmann rules regained by Conceptual Density Functional Theory Paul Geerlings; Paul W. Ayers; Alejandro Toro-Labbe; Pratim Chattaraj; Frank De Proft Article Accounts of Chemical Research (2012)
Understanding chemical binding using the Berlin function and the reaction force Chakraborty D.; Cárdenas C; Echegaray, E; Toro-Labbe, A; Ayers, P.W. Article ISI SCOPUS Chemical Physics Letters (2012)
Understanding Chemical Binding Using the Berlin Function and the Reaction Force Debajit Chakraborty; Carlos Cárdenas; Eleonora Echegaray; Alejandro Toro-Labbé; Paul Ayers Article Chemical Physics Letters (2012)
Understanding the physics and chemistry of reaction mechanisms from atomic contributions: A reaction force perspective Esteban Vohringer-Martínez; Alejandro Toro-Labbé Article Journal of Physical Chemistry A (2012)
Understanding the Physics and Chemistry of Reaction Mechanisms from Atomic Contributions: A Reaction Force Perspective Vohringer-Martinez, E; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry A (2012)
Characterizing the Mechanism of the Double Proton Transfer in the Formamide Dimer J.C. Hargis; E. Vohringer-Martinez; H. Lee Woodcock; Alejandro Toro-Labbé; H. F. Schaefer III Article Journal of Physical Chemistry A (2011)
Characterizing the Mechanism of the Double Proton Transfer in the Formamide Dimer Hargis, JC; Vohringer-Martinez, E; Woodcock, HL; Toro-Labbe, A; Schaefer, HF Article ISI SCOPUS Journal of Physical Chemistry A (2011)
Electronic Stress as a Guiding Force for Chemical Bonding Alfredo Guevara-García; Paul W. Ayers; Samantha Jenkins; Steven R. Kirk; E. Echegaray; Alejandro Toro-Labbé Article Topics in Current Chemistry (Electronic Effects in Organic Chemistry) (2011)
Electropolymerization of 3 ',4 '-disubstituted 2,2 ':5 ',2 ''-terthiophene derivatives. A theoretical and photovoltaic characterization Velez, JH; Gutierrez-Oliva, S; Diaz, FR; del Valle, MA; Toro-Labbe, A; Bernede, JC; East, GA Article ISI SCOPUS Journal of Molecular Modeling (2011)
Enhanced reactivity of Lys182 explains the limited efficacy of biogenic amines in preventing the inactivation of glucose-6-phosphate dehydrogenase by methylglyoxal Flores-Morales, P; Diema C.; Vilaseca, M; Estelrich J.; Luque, FJ; Gutierrez-Oliva, S; Toro-Labbe, A; Silva, E. Article ISI SCOPUS Bioorganic and Medicinal Chemistry (2011)
Insights on the mechanism of proton transfer reactions in amino acids Duarte, F.; Vohringer-Martinez, E; Toro-Labbe, A Article Physical Chemistry Chemical Physics (2011)
Insights on the mechanism of proton transfer reactions in amino acids Duarte F.; Vohringer-Martinez, E; Toro-Labbe, A Article ISI SCOPUS Physical Chemistry Chemical Physics (2011)
Pointing the Way to the Products? Comparison of the Stress Tensor and the Second-Derivative Tensor of the Electron Density Alfredo Guevara-García; Eleonora Echegaray; Alejandro Toro-Labbe; Samantha Jenkins; Steven R. Kirk; Paul W. Ayers Article Journal of Chemical Physics (2011)
Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density Guevara-Garcia, A; Echegaray, E; Toro-Labbe, A; Jenkins, S; Kirk, SR; Ayers, PW Article ISI SCOPUS Journal of Chemical Physics (2011)
Regard Unifi´e sur la R´eactivit´e des Mol´ecules et les R´ections en Chimie Alejandro Toro-Labbé Article Techniques de l’Ing´enieur (2011)
The Mean Reaction Force: A Method to Study the Influence of the Environment on Reaction Mechanisms Esteban Vohringer-Martínez; Alejandro Toro-Labbé Article Journal of Chemical Physics (2011)
The mean reaction force: A method to study the influence of the environment on reaction mechanisms Vohringer-Martinez, E; Toro-Labbe, A Article ISI SCOPUS Journal of Chemical Physics (2011)
The mechanics of charge-shift bonds: A perspective from the electronic stress tensor Jenkins, S; Kirk, SR; Guevara-Garcia, A; Ayers, PW; Echegaray, E; Toro-Labbe, A Article ISI SCOPUS Chemical Physics Letters (2011)
The Mechanism of H-2 Activation by (Amino)Carbenes Duarte F.; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry A (2011)
The mechanism of H2 Activation by (Amino)Carbenes Fernanda Duarte; Alejandro Toro-Labbé Article Journal of Physical Chemistry A (2011)
The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis Ceron, ML; Herrera, B.; Araya, P; Gracia, F.; Toro-Labbe, A Article ISI SCOPUS Journal of Molecular Modeling (2011)
The Mechanism of Methanol Decomposition by CuO. A Theoretical Study Based on the Reaction Force and Reaction Electronic Flux Analysis M.L. Cerón; B. Herrera; P. Araya; F. García; Alejandro Toro-Labbé Article Journal of Molecular Modeling (2011)
The reaction electronic flux in chemical reactions Ceron, ML; Echegaray, E; Gutierrez-Oliva, S; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS Science China Chemistry (2011)
The reaction electronic flux in chemical reactions M.L. Cerón; Eleonora Echegaray; Soledad Gutiérrez-Oliva; B. Herrera; Alejandro Toro-Labbé Article Science China: Chemistry (2011)
Amino Acids at Water-Vapor Interfaces: Surface Activity and Orientational Ordering Vohringer-Martinez, E; Toro-Labbe, A Article ISI SCOPUS Journal of Physical Chemistry B (2010)
Amino Acids at Water-Vapor Interfaces: Surface Activity and Orientational Ordering Vohringer-Martinez, E; Toro-Labbe, A Article Journal of Physical Chemistry B (2010)
Identification of Pseudodiatomic Behavior in Polyatomic Bond Dissociation: Reaction Force Analysis J. S. Murray; Alejandro Toro-Labbé; Soledad Gutierrez-Oliva; Peter Politzer Article Journal of Chemical Physics (2010)
Identification of pseudodiatomic behavior in polyatomic bond dissociation: Reaction force analysis Murray, JS; Toro-Labbe, A; Gutierrez-Oliva, S; Politzer, P Article ISI SCOPUS Journal of Chemical Physics (2010)
Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanisms Labet, V; Morell C.; Toro-Labbe, A; Grand A. Article ISI SCOPUS Physical Chemistry Chemical Physics (2010)
Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies Bulat, FA; Toro-Labbe, A; Brinck, T; Murray, JS; Politzer, P Article ISI SCOPUS Journal of Molecular Modeling (2010)
Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions P. Politzer; J. R. Reimers; J. S. Murray; Alejandro Toro-Labbé Article Journal of Physical Chemistry Letters (2010)
Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions Politzer, P; Reimers, JR; Murray, JS; Toro-Labbe, A Article ISI SCOPUS The Journal of Physical Chemistry Letters (2010)
Regaining the Woodward-Hoffmann Rules for Chelotropic Reactions via Conceptual DFT Pablo Jaque; Jose V. Correa; Frank De Proft; Alejandro Toro-Labbé; Paul Geerlings Article Canadian Journal of Chemistry (2010)
Regaining the Woodward-Hoffmann rules for chelotropic reactions via conceptual DFT Jaque, P; Correa, JV; De Proft F.; Toro-Labbe, A; Geerlings P. Article ISI SCOPUS CANADIAN JOURNAL OF CHEMISTRY (2010)
Regioselectivity of Radical Additions to Substituted Alkenes: Insight from Conceptual Density Functional Theory De Vleeschouwer, F; Jaque, P; Geerlings P.; Toro-Labbe, A; De Proft F. Article ISI SCOPUS Journal of Organic Chemistry (2010)
The catalytic effect of water on the keto-enol tautomerisation reaction of thioformic acid Duarte F.; Toro-Labbe, A Article ISI SCOPUS Molecular Physics (2010)
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 Patricio Flores-Morales; Soledad Gutierrez-Oliva; Eduardo Silva; Alejandro Toro-Labbé Article Journal of Molecular Structure (Theochem) (2010)
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 Flores-Morales, P; Gutierrez-Oliva, S; Silva, E.; Toro-Labbe, A Article ISI SCOPUS Journal of Molecular Structure: THEOCHEM (2010)
The Role of Water in the Proton Transfer Reaction Mechanism in Tryptophan Vohringer-Martinez, E; Toro-Labbe, A Article ISI SCOPUS Journal of Computational Chemistry (2010)
An electrostatic interaction correction for improved crystal density prediction Politzer, P; Martinez, J.; Murray, JS; Concha, MC; Toro-Labbe, A Article ISI SCOPUS MOLECULAR PHYSICS (2009)
Analysis of Diatomic Bond Dissociation and Formation in Terms of the Reaction Force and the Position-Dependent Reaction Force Constant J. S. Murray; Alejandro Toro-Labbé; Tim Clark; Peter Politzer Article Journal of Molecular Modelling (2009)
Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant Murray, JS; Toro-Labbe, A; Clark, T; Politzer, P Article ISI SCOPUS Journal of Molecular Modeling (2009)
Analyzing Kullback Liebler Information Profiles: An Indication of their Chemical Relevance Alex Borgoo.a; Pablo Jaque; Alejandro Toro-Labbé; Christian Van Alsenoy; Paul Geerlings Article Physical Chemistry Chemical Physics (PCCP) (2009)
Analyzing Kullback-Leibler information profiles: an indication of their chemical relevance Borgoo, A; Jaque, P; Toro-Labbe, A; Van Alsenoy, C; Geerlings P. Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Designing 3-D Molecular Stars William Tiznado; Nancy Perez-Peralta; Rafael Islas; Alejandro Toro-Labbé; Jesus Ugalde; Gabriel Merino Article Journal of the American Chemical Society (2009)
Designing 3-D Molecular Stars Tiznado, W; Perez-Peralta, N; Islas, R; Toro-Labbe, A; Ugalde, JM; Merino, G Article ISI SCOPUS JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Gold-copolymer nanoparticles: Poly(epsilon-caprolactone)/poly(N-vinyl-2-pyrrolydone) Biodegradable triblock copolymer as stabilizer and reductant Leiva A.; Saldías C.; Quezada C.; Toro-Labbe, A; Espinoza-Beltran, FJ; Urzua, M.; Gargallo, L.; Radic D. Article ISI SCOPUS EUROPEAN POLYMER JOURNAL (2009)
Insights into the Maillard reaction. The mechanism of Schiff's base formation from the reaction force perspective Flores-Morales, P; Gutierrez-Oliva, S; Silva, E.; Toro-Labbe, A Article ISI SCOPUS Molecular Physics (2009)
Nucleophilicity and electrophilicity of silylenes from a molecular electrostatic potential and dual descriptor perspectives Correa, JV; Jaque, P; Olah, J; Toro-Labbe, A; Geerlings P. Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2009)
Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene Burda, JV; Murray, JS; Toro-Labbe, A; Gutierrez-Oliva, S; Politzer, P Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Reversibility from DFT-Based Reactivity Indices: Intramolecular Side Reactions in the Polymerization of Poly(vinyl chloride) Freija de Vleeschouwer; Alejandro Toro-Labbé; Soledad Gutierrez-Oliva; Veronique Van Speybroeck; Michel Waroquier; P. Geerlings; Frank De Proft Article Journal of Physical Chemistry A (2009)
Reversibility from DFT-Based Reactivity Indices: Intramolecular Side Reactions in the Polymerization of Poly(vinyl chloride) De Vleeschouwer, F; Toro-Labbe, A; Gutierrez-Oliva, S; Van Speybroeck, V; Waroquier, M; Geerlings P.; De Proft F. Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2009)
The impact of Cu atoms on the reactivity of ZrO2 oligomers Herrera, B.; Gracia, F.; Araya, P; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF MOLECULAR MODELING (2009)
The Mechanism of Double Proton Transfer in Dimers of Uracil and 2-Thiouracil-The Reaction Force Perspective Lamsabhi, AM; Mó O.; Gutierrez-Oliva, S; Perez, P.; Toro-Labbe, A; Yañez M. Article ISI SCOPUS JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
The Mechanism of Double Proton Transfer in Dimers of Uracil and 2-Thiouracil-The Reaction Force Perspective Lamsabhi, AM; Mó O.; Gutierrez-Oliva, S; Pérez P.; Toro-Labbe, A; Yañez M. Article JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
The Mechanism of the Interstellar Isomerization Reaction HOC+ HCO+ Catalyzed by H2. New Insights from the Reaction Electronic Flux Stefan Vogt-Geisse; Alejandro Toro-Labbé Article Journal of Chemical Physics (2009)
The mechanism of the interstellar isomerization reaction HOC+-> HCO+ catalyzed by H-2: New Insights from the reaction electronic flux Vogt-Geisse, S; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF CHEMICAL PHYSICS (2009)
The reaction force and the transition region of a reaction Toro-Labbe, A; Gutierrez-Oliva, S; Murray, J.; Politzer, P Article ISI SCOPUS Journal of Molecular Modeling (2009)
The Reaction Force and the Transition Region of a Reaction Alejandro Toro-Labbé; Soledad Gutierrez-Oliva; J. S. Murray; Peter Politzer Article Journal of Molecular Modelling (2009)
The reaction force. A scalar property to characterize reaction mechanisms Martinez, J.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF MATHEMATICAL CHEMISTRY (2009)
The Reaction Force. A Scalar Property to Characterize Reaction Mechanisms Jorge Martinez; Alejandro Toro-Labbé Article Journal of Mathematical Chemistry (2009)
Theoretical Study of the Regioselectivity of [2+2] Photocycloaddition Reactions of Acrolein with Olefins Jaque, P; Toro-Labbe, A; Geerlings P.; De Proft F. Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Theoretical Study on a Multicenter Model Based on Different Metal Oxidation States for the Bis(imino)pyridine Iron Catalysts in Ethylene Polymerization Cruz, VL; Ramos, J; Martinez-Salazar, J; Gutierrez-Oliva, S; Toro-Labbe, A Article ISI SCOPUS ORGANOMETALLICS (2009)
On the nature of the active site in bis(imino)pyridyl iron, a catalyst for olefin polymerization Martinez, J.; Cruz V.; Ramos, J; Gutierrez-Oliva, S; Martinez-Salazar, J; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Delta f(r) Morell C.; Ayers, PW; Grand A.; Gutierrez-Oliva, S; Toro-Labbe, A Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions Echegaray, E; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction Jaque, P; Toro-Labbe, A; Politzer, P; Geerlings P. Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2008)
The Reaction Electronic Flux: A New Concept to Get Insights Into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions Eleonora Echegaray; Alejandro Toro-Labbé Article Journal of Physical Chemistry A (2008)
Theoretical Study of Cytosine Deamination from the Perspective of the Reaction Force Analysis Labet, V; Morell C.; Grand A.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2008)
A new perspective on chemical and physical processes: the reaction force Toro-Labbe, A; Gutierrerez-Oliva, S; Murray, JS; Politzer, P Article ISI SCOPUS MOLECULAR PHYSICS (2007)
A noteworthy feature of bond dissociation/formation reactions Politzer, P; Murray, JS; Lane, P; Toro-Labbe, A Article ISI INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2007)
Characterization of the reactive conformations of protonated histamine through the reaction force analysis and the dual descriptor of chemical reactivity Correa, JV; Herrera B.; Toro-Labbe, A Article JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)
Characterization of the reactive conformations of protonated histamine through the reaction force analysis and the dual descriptor of chemical reactivity Correa, JV; Herrera, B.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)
Effect of Ni(II), Cu(II) and Zn(II) association on the keto-enol tautomerism of thymine in the gas phase Rincon, E; Yañez M.; Toro-Labbe, A; Mó O. Article ISI SCOPUS PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Multiphilic descriptor for chemical reactivity and selectivity Padmanabhan, J; Parthasarathi, R; Elango, M; Subramanian, V; Krishnamoorthy, BS; Gutierrez-Oliva, S; Toro-Labbe, A; Roy, DR; Chattaraj, PK Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Phenolysis and benzenethiolysis reactions of carbonyl and thiocarbonyl compounds from the perspective of the HSAB principle Pavez P.; Herrera B.; Castro, EA; Santos, JG; Toro-Labbe, A Article JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)
Phenolysis and benzenethiolysis reactions of carbonyl and thiocarbonyl compounds from the perspective of the HSAB principle Pavez P.; Herrera, B.; Castro, EA; Santos, JG; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)
QSAR model for ethylene polymerisation catalysed by supported bis(imino)pyridine iron complexes Cruz, VL; Martinez, J.; Martinez-Salazar, J; Ramos, J; Reyes, ML; Toro-Labbe, A; Gutierrez-Giliva, S Article ISI SCOPUS POLYMER (2007)
Reaction force and electron localization function analysis of the metal chelation process in Mg(II)-thymine complex Rincon, E; Toro-Labbe, A Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2007)
Structure and medium effects on the photochemical behavior of nonfluorinated quinolone antibiotics Pavez P.; Herrera, B.; Toro-Labbe, A; Encinas, MV Article ISI PHOTOCHEMISTRY AND PHOTOBIOLOGY (2007)
The role of reaction force and chemical potential in characterizing the mechanism of double proton transfer in the adenine-uracil complex Herrera, B.; Toro-Labbe, A Article ISI JOURNAL OF PHYSICAL CHEMISTRY A (2007)
A theoretical study of conducting oligomeric systems: The conceptual DFT perspective Moncada, JL; Toro-Labbe, A Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2006)
A theoretical study of conducting oligomeric systems: The conceptual DFT perspective Moncada, JL; Toro-Labbe, A Article CHEMICAL PHYSICS LETTERS (2006)
Bridging the gap between the topological and orbital description of hydrogen bonding: The case of the formic acid dimer and its sulfur derivatives Gutierrez-Oliva, S; Joubert, L; Adamo, C; Bulat, FA; ZAGAL, JH; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Bridging the gap between the topological and orbital description of hydrogen bonding: The case of the formic acid dimer and its sulfur derivatives Gutierrez-Oliva, S; Joubert, L; Adamo, C; Bulat, FA; Zagal, JH; Toro-Labbe, A Article JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Cubane oligomers: A density functional theory study Herrera, B.; Valencia, F.; Romero, AH; Kiwi, M.; Ramirez R.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)
Cubane oligomers: A density functional theory study Herrera B.; Valencia F.; Romero, AH; Kiwi M.; Ramirez R.; Toro-Labbe, A Article JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)
Gas-phase structures, rotational barriers, and conformational properties of hydroxyl and mercapto derivatives of cyclohexa-2,5-dienone and cyclohexa-2,5-dienthione Torrent-Sucarrat, M; Sola, M; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Molecular structure and bonding of copper cluster monocarbonyls CunCO (n=1-9) Poater A.; Duran, M; Jaque, P; Toro-Labbe, A; Sola, M Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Photophysics and photochemistry of nalidixic acid Pavez P.; Toro-Labbe, A; Encinas, MV Article ISI PHOTOCHEMISTRY AND PHOTOBIOLOGY (2006)
Reaction force analysis of the effect of Mg(II) on the 1,3 intramolecular hydrogen transfer in thymine Rincon, E; Jaque, P; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Synthesis, characterization, electropolymerization, and theoretical study of 2,3-di-(2-thienyl)quinoxaline Diaz, FR; del Valle, MA; Núñez, C; Godoy A.; Mondaca, JL; Toro-Labbe, A; Bernede, JC Article ISI SCOPUS POLYMER BULLETIN (2006)
The linear combination of vibrational wave functions (LCVW) method in a Morse-Gaussian double well molecular potential Letelier, JR; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF MATHEMATICAL CHEMISTRY (2006)
Theoretical support for using the Delta f(r) descriptor Morell C.; Grand A.; Toro-Labbe, A Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2006)
Connection between the average local ionization energy and the Fukui function Toro-Labbe, A; Jaque, P; Murray, JS; Politzer, P Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2005)
Density-functional theory (hyper)polarizabilities of push-pull pi-conjugated systems: Treatment of exact exchange and role of correlation Bulat, FA; Toro-Labbe, A; Champagne, B; Kirtman, B; Yang, WT Article ISI SCOPUS JOURNAL OF CHEMICAL PHYSICS (2005)
New dual descriptor for chemical reactivity Morell C.; Grand A.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2005)
On the mechanism of hydrogen transfer in the HSCH(O) reversible arrow (S)CHOH and HSNO reversible arrow SNOH reactions Gutierrrez-Oliva, S; Herrera, B.; Toro-Labbe, A; Chermette, H Article ISI JOURNAL OF PHYSICAL CHEMISTRY A (2005)
On the Mechanism of Hydrogen Transfer in the HSCH(O) ⇌ (S)CHOH and HSNO ⇌ SNOH Reactions Gutiérrez-Oliva, Soledad; Herrera, Bárbara; Toro-Labbé, Alejandro; Chermette, Henry Article SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Polycubanes linked with C-2, N-2, NO, and NS: From insulating to metallic behavior Valencia, F.; Romero, AH; Kiwi, M.; Ramirez R.; Toro-Labbe, A Article ISI SCOPUS PHYSICAL REVIEW B (2005)
The reaction force: Three key points along an intrinsic reaction coordinate Politzer, P; Toro-Labbe, A; Gutierrez-Oliva, S; Herrera, B.; Jaque, P; Concha, MC; Murray, JS Article ISI SCOPUS Journal of Chemical Sciences (2005)
The role of intramolecular hydrogen bonds vs. other weak interactions on the conformation of hyponitrous acid and its mono- and dithio-derivatives Zevallos, J; Toro-Labbe, A; Mó O.; Yañez M. Article ISI SCOPUS STRUCTURAL CHEMISTRY (2005)
Ab initio study of cubyl chains and networks Valencia F.; Romero, AH; Kiwi M.; Ramirez R.; Toro-Labbe, A Article JOURNAL OF CHEMICAL PHYSICS (2004)
Ab initio study of cubyl chains and networks Valencia, F.; Romero, AH; Kiwi, M.; Ramirez R.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF CHEMICAL PHYSICS (2004)
Analysis of two intramolecular proton transfer processes in terms of the reaction force Toro-Labbe, A; Gutierrez-Oliva, S; Concha, MC; Murray, JS; Politzer, P Article ISI SCOPUS JOURNAL OF CHEMICAL PHYSICS (2004)
Condensation of frontier molecular orbital Fukui functions Bulat, FA; Chamorro, E.; Fuentealba P.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Conformational effects on glycine ionization energies and Dyson orbitals Herrera, B.; Dolgounitcheva, O; Zakrzewski, VG; Toro-Labbe, A; Ortiz, JV Article ISI JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Energy and chemical force profiles from the Marcus equation Martinez, J.; Toro-Labbe, A Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2004)
Intramolecular interactions along the reaction path of keto-enol tautomerism: Fukui functions as local softnesses and charges as local hardnesses Hocquet, A; Toro-Labbe, A; Chermette, H Article JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2004)
Intramolecular interactions along the reaction path of keto-enol tautomerism: Fukui functions as local softnesses and charges as local hardnesses Hocquet, A; Toro-Labbe, A; Chermette, H Article ISI JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2004)
Reactivity of trans- and cis-phenyldiazene induced by the internal rotation of the phenyl group Zevallos, J; Letelier, JR; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Synthesis of dihydronaphthofurandiones and dihydrofuroquinolinediones with trypanocidal activity and analysis of their stereoelectronic properties Tapia, RA; Salas C.; Morello A.; Maya, JD; Toro-Labbe, A Article ISI SCOPUS BIOORGANIC & MEDICINAL CHEMISTRY (2004)
The formation of neutral copper clusters from experimental binding energies and reactivity descriptors Jaque, P; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY B (2004)
The role of the reaction force to characterize local specific interactions that activate the intramolecular proton transfers in DNA basis Herrera, B.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF CHEMICAL PHYSICS (2004)
The torsional problem of oxalyl chloride: a challenge for theoretical methods Gutierrez-Oliva, S; Toro-Labbe, A Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2004)
Theoretical study of the HXNY -> XNYH (X,Y = O,S) intramolecular proton transfer reactions Herrera, B.; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2004)
A theoretical analysis of the Hohn-Sham and Hartree-Fock orbitals and their use in the determination of electronic properties Zevallos, J; Toro-Labbe, A Article SCOPUS JOURNAL OF THE CHILEAN CHEMICAL SOCIETY (2003)
A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES Zevallos, J; Toro-Labbe, A Article ISI SCIELO JOURNAL OF THE CHILEAN CHEMICAL SOCIETY (2003)
An extension of the Hammond postulate. Structural effects on the classification of chemical reactions Bulat, FA; Toro-Labbe, A Article ISI JOURNAL OF PHYSICAL CHEMISTRY A (2003)
An extension of the Hammond postulate. Structural effects on the classification of chemical reactions Bulat, FA; Toro-Labbe, A Article JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Density functional theory study of the Si2H6-xFx series of molecules Valencia, F.; Romero, AH; Kiwi, M.; Ramirez R.; Toro-Labbe, A Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2003)
Internal rotation of disilane and related molecules: a density functional study Valencia, F.; Romero, AH; Kiwi, M.; Ramirez R.; Toro-Labbe, A Article ISI CHEMICAL PHYSICS LETTERS (2003)
Relations among several nuclear and electronic density functional reactivity indexes Torrent-Sucarrat, M; Luis, JM; Duran, M; Toro-Labbe, A; Sola, M Article ISI SCOPUS JOURNAL OF CHEMICAL PHYSICS (2003)
Theoretical study of the internal rotation of the hydroxylic group of the enol form of guanine Cadet, J; Grand A.; Morell C.; Letelier, JR; Moncada, JL; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: an ab initio SCF and DFT study Chattaraj, PK; Gutierrez-Oliva, S; Jaque, P; Toro-Labbe, A Article ISI SCOPUS MOLECULAR PHYSICS (2003)
A theoretical study of the rotational isomerization of glyoxal and halogen derivatives Bulat, F; Toro-Labbe, A Article CHEMICAL PHYSICS LETTERS (2002)
A theoretical study of the rotational isomerization of glyoxal and halogen derivatives Bulat, F; Toro-Labbe, A Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2002)
Characterization of copper clusters through the use of density functional theory reactivity descriptors Jaque, P; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF CHEMICAL PHYSICS (2002)
Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations Perez, P.; Toro-Labbe, A; Aizman A.; Contreras R. Article ISI SCOPUS Journal of Organic Chemistry (2002)
Estimating molecular electronic chemical potential and hardness from fragments' addition schemes Sengupta, S; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Theoretical study of intramolecular proton transfer reactions in some thiooxalic acid derivatives Chamorro, E.; Toro-Labbe, A; Fuentealba P. Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Theoretical study of the trans-N(2)H(2) -> cis-N(2)H(2) and F(2)S(2) -> FSSF reactions in gas and solution phases. Chattaraj, PK; Perez, P.; Zevallos, J; Toro-Labbe, A Article ISI JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2002)
Torsional vibration and internal rotation in (X-Y-n)(2) molecules. The Huckel-Mobius LCVW. Letelier, JR; Toro, A.; Chiu, YN Article ISI BOLETIN DE LA SOCIEDAD CHILENA DE QUIMICA (2002)
TORSIONAL VIBRATION AND INTERNAL ROTATION IN (X-Yn)2 MOLECULES: THE HÜCKEL - MÖBIUS LCVW Letelier D, Jorge Ricardo; Toro-Labbé, Alejandro; Chiu, Ying-Nan Article SCIELO SCOPUS BOLETIN DE LA SOCIEDAD CHILENA DE QUIMICA (2002)
Ab initio SCF and DFT studies on solvent effects on intramolecular rearrangement reactions Chattaraj, PK; Perez, P.; Zevallos, J; Toro-Labbe, A Article ISI JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Solvent effects on electrophilicity Perez, P.; Toro-Labbe, A; Contreras R. Article ISI SCOPUS JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Theoretical analysis of some substituted imine-enamine tautomerism Perez, P.; Toro-Labbe, A Article ISI THEORETICAL CHEMISTRY ACCOUNTS (2001)
Theoretical study of the internal rotation of cubylcubane and cubylcubane difluoride Herrera, B.; Toro-Labbe, A Article ISI SCOPUS CHEMICAL PHYSICS LETTERS (2001)
A semiquantitative description of electrostatics and polarization substituent effects: Gas-phase acid-base equilibria as test cases Perez, P.; Toro-Labbe, A; Contreras R. Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2000)
A semiquantitative description of electrostatics and polarization substituent effects: Gas-phase acid-base equilibria as test cases Pérez P.; Toro-Labbe, A; Contreras R. Article JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Characterization of elementary chemical reactions from bifurcation theory Margalef-Roig, J; Miret-Artes, S; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Characterization of elementary chemical reactions from bifurcation theory Margalef-Roig, J; Miret-Artes, S; Toro-Labbe, A Article JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Characterization of keto-enol tautomerism of acetyl derivatives from the analysis of energy, chemical potential, and hardness Perez, P.; Toro-Labbe, A Article ISI JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Global and local analysis of the gas-phase acidity of haloacetic acids Perez, P.; Toro-Labbe, A; Contreras R. Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Theoretical study of the double proton transfer in the CHX-XH ? CHX-XH (X = O, S) Complexes Jaque, P; Toro-Labbe, A Article SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Theoretical study of the double proton transfer in the CHX-XH center dot center dot center dot CHX-XH (X = O, S) complexes Jaque, P; Toro-Labbe, A Article ISI JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Using Sanderson's principle to estimate global electronic properties and bond energies of hydrogen-bonded complexes Gutierrez-Oliva, S; Jaque, P; Toro-Labbe, A Article ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study Chattaraj, PK; Fuentealba, P; Jaque, P; Toro-Labbe, A. Article ISI JOURNAL OF PHYSICAL CHEMISTRY A (1999)


Link between reaction force and DFT reactivity descriptors Gutierrez-Oliva, S; Herrera, B.; Toro-Labbe, A Abstract ISI ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY (2006)


The electronic flux in chemical reactions. Insights on the mechanism of the Maillard reaction Flores P.; Gutierrez-Oliva, S; Herrera, B.; Silva, E.; Toro-Labbe, A ConferencePaper ISI FIRST LATIN AMERICAN SYMPOSIUM ON HIGH ENERGY PHYSICS AND VII MEXICAN SCHOOL OF PARTICLES AND FIELDS (2007)
Reaction force. - A key concept to characterize reaction mechanisms Toro-Labbe, A ConferencePaper ISI RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B (2005)


Summer talks in Santiago III - the Politzer Conference Toro-Labbe, A; Murray, JS EditorialMaterial ISI SCOPUS Journal of Molecular Modeling (2013)
XXXVII Congreso de Quimicos Tericos de Expresin Latina, Quitel 2011 Merino, G; Vela A.; Toro-Labbe, A EditorialMaterial ISI SCOPUS Journal of Molecular Modeling (2013)


Reaction force decomposition of activation barriers to elucidate solvent effects Burda, JV; Toro-Labbe, A; Gutierrez-Oliva, S; Murray, JS; Politzer, P Letter ISI SCOPUS JOURNAL OF PHYSICAL CHEMISTRY A (2007)


Electronic Stress as a Guiding Force for Chemical Bonding Guevara-Garcia, A; Ayers, PW; Jenkins, S; Kirk, SR; Echegaray, E; Toro-Labbe, A Review ISI SCOPUS ELECTRONIC EFFECTS IN ORGANIC CHEMISTRY (2014)
Perspectives on the Reaction Force Politzer, P; Toro-Labbe, A; Gutierrez-Oliva, S; Murray J.S. Review ISI SCOPUS Advances in Quantum Chemistry (2012)
The Woodward-Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory Geerlings P.; Ayers, P.W.; Toro-Labbe, A; Chattaraj P.K.; De Proft F. Review ISI SCOPUS Accounts of Chemical Research (2012)

175

Alejandro Toro

PROFESOR TITULAR

Química Física

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Santiago, Chile

Bárbara Herrera

Profesor Asociado

PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

Santiago, Chile

Pablo Jaque

Profesor Asociado

Química Orgánica y Fisicoquímica

Universidad de Chile

Santiago, Chile

Maria Soledad Gutiérrez

Profesor Asociado

Química-Física

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Santiago, Chile

Diego Cortés

Académico No Regular

Programa Institucional de Fomento a la Investigación, Desarrollo e Innovación

Universidad Tecnológica Metropolitana

Santiago, Chile

Patricia Perez

Full Professor

Ciencias Químicas

UNIVERSIDAD ANDRÉS BELLO

Santiago, Chile

Esteban Vohringer-Martinez

Profesor Asociado

Físico-Química

FACULTAD DE CIENCIAS QUÍMICAS

Concepción, Chile

Daniela Ortega

Profesora Asistente

Ciencias Químicas y Bíologicas

Universidad Bernardo O'Higgins

Santiago, Chile

MARIA DEL VALLE

Full professor

Quimica Inorganica

PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

Santiago, Chile

Francisco Gracia

Associate Professor

Departament of Chemical Engineering, Biotechnology and Materials

UNIVERSIDAD DE CHILE

Santiago, Chile

Nery Villegas

Profesor Asistente

Universidad de Concepción

Concepción, Chile

Miguel Kiwi

Full Professor

Physics

FACULTAD DE CIENCIAS, UNIVERSIDAD DE CHILE

Santiago, Chile

Rene Rojas

Professor

Chemistry

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Santiago, Chile

Ricardo Ramirez

Profesor

Fisica

Universidad Catolica de Chile

Santiago, Chile

Jorge Martínez

Profesor asociado

de Ciencias Quimicas

Universidad Andres Bello

Santiago, Chile

Iván González

Profesor

Química

Universidad Tecnológica Metropolitana

Santiago, Chile

Paulo Araya

Full Professor

Ingeniería Química y Biotecnología

FAC. DE CS. FÍSICAS Y MATEMÁTICAS- UNIVERSIDAD DE CHILE

Santiago, Chile

Renato Contreras

professor

Quimica

Universidad de Chile

Santiago, Chile

Sebastián Miranda

Profesor Asistente

Departamento de Ciencias Químicas

UNIVERSIDAD NACIONAL ANDRES BELLO

Santiago, Chile

Fernando Lund

Profesor Titular

Physics

UNIVERSIDAD DE CHILE

Santiago, Chile

Paulina Dreyse

Profesor Asistente

Departamento de Química

Universidad de Chile

Santiago, Chile

EDUARDO CHAMORRO

Director CENTRO DE QUIMICA TEÓRICA & COMPUTACIONAL (CQT&C)

Departamento de Ciencias Químicas

UNIVERSIDAD ANDRES BELLO

Santiago, Chile

Rocío Durán

Investigadora Asistente

Universidad de Talca

Talca, Chile

Cristian Salas

Associate professor

Organic Chemistry

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Santiago, Chile

Paulina Pavez

Associate Professor

Physical Chemistry

PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

Santiago, Chile

William Tiznado

Full professor

Chemical Sciences

UNIVERSIDAD ANDRES BELLO

Santiago, Chile

Carlos Cardenas

Associate professor

Physics

UNIVERSIDAD DE CHILE

Santiago, Chile

Oleksandra Trofymchuk

assistant professor

Universidad de Chile

Santaigo, Chile

Alvaro Núñez

profesor asociado

física

DEPARTAMENTO DE FÍSICA, FCFM, UNIVERSIDAD DE CHILEQ

Santiago, Chile

patricio fuentealba

Profesor Titular

Física

U. DE CHILE, FAC. CIENCIAS, DPTO. FISICA

Santiago, Chile

Luis Sanhueza

Profesor

Universidad Católica de Temuco

Temuco, Chile

Elizabeth Rincón

Académica Grado III

UNIVERSIDAD AUSTRAL DE CHILE

Valdivia, Chile

Maria Encinas

Full Professor

Enviroment Science

UNIVERSIDAD DE SANTIAGO DE CHILE

Santiago, Chile

LUIS SANHUEZA

Profesor part time química analítica

Universidad católica de temuco

SANTIAGO, Chile

Marcela Urzúa

Associate Professor

Chemistry

UNIVERSIDAD DE CHILE

Santiago, Chile

Angel Leiva

Full Professor

Physical Chemistry

PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE

Santiago, Chile

Juan Santos

UNIVERSIDAD ANDRES BELLO

santiago, Chile

Ivan Brito

Profesor Titular

Quimica

Universidad de Antofagasta

Antofagasta, Chile

Cesar Saldias

Profesor Asistente

de Química Física

Pontificia Universidad Catolica de Chile

Santiago, Chile

Juan Maya

Full Professor

Biomedical Sciences Institute

UNIVERSIDAD DE CHILE

Santiago, Chile

José Zagal

Distinguished Professor

Chemistry of Materials

UNIVERSIDAD DE SANTIAGO DE CHILE

Santiago, Chile

José Santos

Professor

Chemistry

PONTIFICIA UNIVERSIDAD CATOLICA DE CHILE

Santiago, Chile

Ivan Brito

Full Professor

Chemsitry

UNIVERSIDAD DE ANTOFAGASTA

Antofagasta, Chile

María Cerón

Profesor Asistente

Facultad de Ingeniería

Universidad Finis Terrae

Santiago, Chile

Stefan Vogt

Profesor Asistente

Fisicoquímica

Universidad de Concepción

Concepcion, Chile

Deodato Radic

Full professor

Quimica Fisica

Pontificia Universidad Católica de Chile

Santiago, Chile

Rafael Islas

Profesor

Departamento de Ciencias Química

Universidad Andrés Bello

Santiago, Chile

Juan Quijada

FULL PROFESSOR

INGENIERIA QUIMICA Y BIOTECNOLOGIA

UNIVERSIDAD DE CHILE

Santiago, Chile

David Sáez

Investigador Postdoctoral

Universidad de Concepción

Concepción, Chile

Marco Soto

Profesor Asociado

Química Física

Pontificia Universidad Católica de Chile

Santiago, Chile

Alejandro Miguel Toro Labbé

Líneas de Investigación

Educación

Ciencias Físicas, UNIVERSITE PIERRE ET MARIE CURIE-PARIS VI. Francia, 1984

Química, UNIVERSIDAD DE CHILE. Chile, 1979

Físico Química, UNIVERSITE PIERRE ET MARIE CURIE-PARIS VI. Francia, 1980

Experiencia Académica

Profesor Full Time

Profesor Full Time

Posdoctoral Fellow Full Time

Experiencia Profesional

Profesor Visitante Full Time

Profesor Visitante Full Time

Formación de Capital Humano

Difusión y Transferencia

Premios y Distinciones

Catedra Presidencial

Beca John Simon Guggenheim

Beca Marie S. Curie

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