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Publicaciones

2010

"Regaining the Woodward-Hoffmann Rules for Chelotropic Reactions via Conceptual DFT."
Pablo Jaque, José V. Correa, Frank De Proft, Alejandro Toro-Labbé, Paul Geerlings: Canadian Journal of Chemistry, (2010) sometido.

"Regioselectivity of Radical Additions to Substituted Alkenes: Insight from Conceptual Density Functional Theory."
Freija De Vleeschouwer, Pablo Jaque-Olmedo, Paul Geerlings, Alejandro Toro-Labbé, Frank De Proft: Journal of Organic Chemistry, (2010) sometido.

"Theoretical Calculation of Hydrazone Derived Palladium Complexes. The Ethylene Polymerization Perspective"
Iván García-Orozco, Raúl Quijada, Fernando Ortega-Jiménez, Cecilio Alvarez-Toledano, Alejandro Toro-Labbé, Journal of Physical Chemistry B, (2009) sometido.

"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. Gracia, A. Toro-Labbé: Journal of Chemical Physics, (2010), sometido.

"Electropolymerization of 2,2':5',2"-Terthiophene Derivatives 3',4'-Disubstituted. A Theoretical and Photovoltaic Characterization"
J. H. Vélez, S. Gutiérrez-Oliva, F. R. Díaz, M. A. del Valle, Alejandro Toro-Labbé, J. C. Bernéde, G. A. East: Journal of Molecular Modeling, (2010) en prensa.

"The Role of Water in the Proton Transfer Reaction Mechanism in Tryptophan"
Esteban Vohringer-Martinez, Alejandro Toro-Labbé: Journal of Computational Chemistry, (2010), en prensa.

"The Catalytic Effect of Water on the Keto-Enol Tautomerization Reaction of Thioformic Acid"
Fernanda Duarte, Alejandro Toro-Labbé: Molecular Physics, (2010), en prensa.

"Quantitative Analysis of Molecular Surfaces: Areas, Volumes, Electrostatic Potentials and Average Local Ionization Energies"
Felipe A. Bulat, Alejandro Toro-Labbé, Tore Brinck, Jane S. Murray, Peter Politzer: Journal of Molecular Modeling, (2010) en prensa.

"Identification of Pseudodiatomic Behavior in Polyatomic Bond Dissociation: Reaction Force Analysis"
Jane S. Murray, Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Peter Politzer: Journal of Chemical Physics, 132 (2010) 154308.

"Is an Elementary Reaction Step Really Elementary? Theoretical Decomposition of Asynchronous Concerted Mechanisms"
Vanessa Labert, Christophe Morell, André Grand, Alejandro Toro-Labbé: Physical Chemistry Chemical Physics (PCCP), 12 (2010) 4142-4151.

"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 Schi 's Base Formation in the Maillard Reaction"
Patricio Flores-Morales, Soledad Gutierrez-Oliva, Eduardo Silva, Alejandro Toro-Labbé: Journal of Molecular Structure (Theochem), 943 (2010) 121-126.

2009

"Theoretical Study on a Multi-Center Model Based on Di erent Metal Oxidation States for the Bis(imino)pyridine iron Catalysts in Ethylene Polymerization."
Víctor L. Cruz, Javier Ramos, Javier Martínez-Salazar, Soledad Gutierrez-Oliva, Alejandro Toro- Labbé, Organometallics, 28 (2009) 5889-5895.

"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, Paul Geerlings, Frank De Proft: Journal of Physical Chemistry A, 113 (2009) 7899-7908.

"An Electrostatic Interaction Correction for Improved Crystal Density Prediction."
Peter Politzer, Jorge Martínez, Jane S. Murray, Monica C. Concha, Alejandro Toro-Labbé, Molecular Physics, 107 (2009) 2095-2101.

"Gold-copolymer Nanoparticles: Poly(e-caprolactone)/poly(N-vinyl-2-pyrrolydone) Biodegradable Triblock Copolymer as Stabilizer and Reductant"
Angel Leiva, César Saldías, Caterina Quezada, Alejandro Toro-Labbé, Francisco J. Espinoza-Beltrán, Marcela Urzúa, Ligia Gargallo, Deodato Radic: European Polymer Journal, 45 (2009) 3035-3042.

"A Theoretical Study of Intra-molecular Side Reactions in the Polymerization
of Poly(Vinyl Chloride)."

Freija De Vleeschouwer, Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Karen Van Cauter, Veronique Van Speybroeck, Michel Waroquier, Paul Geerlings, Frank De Proft, Journal of Physical Chemistry A, 113 (2009) 7899-7908.

"Designing 3-D Molecular Stars."
William Tiznado, Nancy Perez-Peralta, Rafael Islas, Alejandro Toro-Labbé, Jesús Ugalde, Gabriel Merino, Journal of the American Chemical Society, 131 (2009) 9426-9431.

"Insights on the Maillard Reaction. The Mechanism of the Schi Base Formation from the Reaction Force Perspective."
Patricio Flores-Morales, Soledad Gutiérrez-Oliva, Eduardo Silva, Alejandro Toro-Labbé. Molecular Physics, 107 (2009) 1587-1596.

"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, Journal of Chemical Physics, 130 (2009) 244308.

"Reaction Force Analysis of Solvent E ects in the Addition of HCl to Propene."
Jaroslav V. Burda, Jane S. Murray, Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Peter Politzer. Journal of Physical Chemistry A, 113 (2009) 6500-6503.

"The Reaction Force: A Rigorously-De ned Approach to Analazing Chemical and Physical Processes"
Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Peter Politzer, Jane S. Murray. Contribution to Theory of Chemical Reactivity, Edited by Pratim K. Chattaraj, Taylor and Francis 2009, Chapter 21, pp 293-302.

"Nucleophilicity and Electrophilicity of Silylenes from a Molecular Electrostatic Potential and Dual Descriptor Perspectives"
José V. Correa, Pablo Jaque, Julianna Oláh, Alejandro Toro-Labbé, Paul Geerlings. Chemical Physics Letters, 470 (2009) 180-186.

"The Reaction Force. A Scalar Property to Characterize Reaction Mechanisms"
Jorge Martínez, Alejandro Toro-Labbé. Journal of Mathematical Chemistry, 45 (2009) 911-927.

"The Reaction Force and the Transition Region of a Reaction"
Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Jane S. Murray, Peter Politzer. Journal of Molecular Modelling, 15 (2009) 707-710.

"Analysis of Diatomic Bond Dissociation and Formation in Terms of the Reaction Force and the Position-Dependent Reaction Force Constant"
Jane S. Murray, Alejandro Toro-Labbé, Tim Clark, Peter Politzer.
Journal of Molecular Modelling, 15 (2009) 701-706.

"The Impact of Cu Atoms on the Reactivity of ZrO2 Oligomers"
Bárbara Herrera, Francisco Gracia, Paulo Araya, Alejandro Toro-Labbé. Journal of Molecular Modelling, 15 (2009) 405-410.

"Analyzing Kullback Liebler Information Pro les: An Indication of their Chemical Relevance"
Alex Borgoa, Pablo Jaque, Alejandro Toro-Labbé, Christian van Alsenoy, Paul Geerlings. Physical Chemistry Chemical Physics (PCCP), 11 (2009) 476-482.

"Theoretical Study of the Regioselectivity of [2+2] Photocycloadditions Reactions of Acrolein with Olefins"
Pablo Jaque, Alejandro Toro-Labbé, Paul Geerlings, Frank De Proft. Journal of Physical Chemistry A, 113 (2009) 332-344.

"The Mechanism of Double Proton Transfer in Dimers of Uracil and 2-Thiouracil. The Reaction Force Perspective"
Al Mokhtar Lamsabhi, Otilia Mó, Soledad Gutiérrez-Oliva, Patricia Pérez, Alejandro Toro-Labbé, Manuel Yáñez. Journal of Computational Chemistry, 30 (2009) 389-398.

2008

"Rationalization of Diels-Alder Reactions Through the Use of the Dual Reactivity Descriptor Δf(r)"
C. Morell, P.W. Ayers, S. Gutiérrez-Oliva, A. Toro-Labbé. Physical Chemistry Chemical Physics (PCCP), 10 (2008) 7239-7246.

"The Reaction Electronic Flux: A New Concept to Get Insights Into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions"
Eleonora Echegaray, Alejandro Toro-Labbé. Journal of Physical Chemistry A, 112 (2008) 11801-11807.

"Theoretical Study of Cytosine Deamination from the Perspective of the Reaction Force Analysis"
Vanessa Labet, Christophe Morell, André Grand, Alejandro Toro-Labbé. Journal of Physical Chemistry A, 112 (2008) 11487-11494.

"Reaction Force Constant and Projected Force Constants of Vibrational Modes Along the Path of an Intramolecular Proton Transfer Reaction"
Pablo Jaque, Alejandro Toro-Labbé, Peter Politzer, Paul Geerlings. Chemical Physics Letters, 456 (2008) 135-140.

"On the Nature of the Active Site in bis(imino)Pyridyl Iron, a Catalyst
for Ole n Polymerization"

Jorge Martínez, Víctor Cruz, Javier Ramos, Soledad Gutiérrez-Oliva, Javier Martínez-Salazar and Alejandro Toro-Labbé, Journal of Physical Chemistry C, 112 (2008) 5023-5028.

2007

"A New Perspective on Chemical and Physical Processes: The Reaction
Force"

Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Jane S. Murray and Peter Politzer, Molecular Physics, 105 (2007) 2619-2625.

"The Electronic Flux in Chemical Reactions. Insights on the Mechanism
of the Maillard Reaction."

Patricio Flores, Soledad Gutiérrez-Oliva, Bárbara Herrera, Eduardo Silva, Alejandro Toro-Labbé, Computational Methods in Science and Engineering. AIP963 (2007)345-349.

"QSAR model for ethylene polymerisation catalysed by supported bis
(imino) pyridine iron complexes."

Victor L. Cruz, Jorge Martínez, Javier Martínez-Salazar, Javier Ramos, M. L. Reyes, Alejandro Toro-Labbé and Soledad Gutiérrez-Oliva, Polymer, 48 (2007) 7672-7678.

"Structure and medium effects on the photochemical behavior of nonfluorinated quinolone antibiotics"
Paulina Pavéz, Bárbara Herrera, Alejandro Toro-Labbé and María Victoria Encinas, Photochemistry and Photobiology, 83 (2007) 511-519.

"Multiphilic Descriptor for Chemical Reactivity and Selectivity"
J. Padmanabhan, R. Parthasarathi, M. Elango, V. Subramanian, B. S. Krishnamoorthy, S. Gutérrez-Oliva, A. Toro-Labbé, D. R. Roy, and P. K. Chattaraj, Journal of Physical Chemistry A, 111 (2007) 9130 - 9138.

"The Role of Reaction Force and Chemical Potential in Characterizing
the Mechanism of Double Proton Transfer in the Adenine-Uracil Complex"

Bárbara Herrera, Alejandro Toro-Labbé, Journal of Physical Chemistry A, 111 (2007) 5921-5926.

"Characterization of the Reactive Conformations of Protonated Histamine
through the Reaction Force Analysis and the Dual Descriptor
of Chemical Reactivity"

José Vicente Correa, Bárbara Herrera, Alejandro Toro-Labbé, Journal of Molecular Structure (Theochem), 817 (2007) 111-118.

"Effect of Ni(II), Cu(II) and Zn(II) Association on the keto-enol Tautomerism
of Thymine in the Gas Phase"

Elizabeth Rincón, Manuel Yáñnez, Alejandro Toro-Labbé, Otilia Mó, Physical Chemistry Chemical Physics (PCCP), 9 (2007) 2531-2537.

"Phenolysis and Benzenethiolysis Reactions of Carbonyl and Thiocarbonyl
Compounds from the Perspective of the HSAB Principle"

Paulina Pavéz, Bárbara Herrera, Enrique A. Castro, José G. Santos and Alejandro Toro-Labbé, Journal of Molecular Structure (Theochem), 811 (2007) 91-96.

"A Noteworthy Feature of Bond Dissociation/Formation Reactions"
Peter Politzer, Jane S. Murray, P. Lane, Alejandro Toro-Labbé, International Journal of Quantum Chemistry, 107 (2007) 2153-2157.

"Reaction Force Decomposition of Activation Barriers to Elucidate Solvent
Effects"

Jaroslav V. Burda, Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, Jane S. Murray and Peter Politzer, Journal of Physical Chemistry A, 111 (2007) 2455-2457.

"Reaction Force and Electron Localization Function Analysis of the
Metal Chelation Process in Mg(II)-Thymine Complex"

Elizabeth Rincón, Alejandro Toro-Labbé, Chemical Physics Letters, 438 (2007) 93-98.

"Using the Reactivity-Selectivity Descriptor Δf(r) in Organic Chemistry".
Christophe Morell, André Grand, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, in Alejandro Toro-Labbé (Editor), Theoretical Aspects of Chemical Reactivity. Chapter 7, pp. 101-117. Elsevier 2007.

2006

P.Pavéz, A. Toro-Labbé and M.V. Encinas, Photophysics and Photochemistry Studies of Nalidixic Acid, Photochem. and Photobiol., 2006, 82, 254-261.

F. R. Díaz, M. A. del Valle, J.L. Moncada, A. Toro-Labbé and J. C. Bernéde, Synthesis, Characterization, Theoretical Study and Electropolymerization of 2,3-Di-(2-Thenyl)Quinoxaline, Polymer Bulletin, 2006, 56, 155-162.

A. Poater, M. Durán, P. Jaque, A. Toro-Labbé and M. Solà, Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n=1,9), Journal of Physical Chemistry B, 2006, 110, 6526-6536.

S. Gutiérrez-Oliva, L. Joubert, C. Adamo, F. Bulat, J.H. Zagal and A. Toro-Labbé, Bridging the Gap Between the Topological and Orbital Description of Hydrogen Bonding, Journal of Physical Chemistry A, 2006, 110, 5102-5107.

C. Morell, A. Grand and A. Toro-Labbé, Theoretical Support for Using the Df(r) Descriptor, Chemical Physics Letters, 2006, 425, 342-346.

2005

C. Morell, A. Grand and A. Toro-Labbé, New Dual Descriptor for Chemical Reactivity, Journal of Physical Chemistry A, 2005, 109, 205-212.

F. Valencia, A. H. Romero, M. Kiwi, R. Ramirez and A. Toro-Labbé, Polycubanes linked with C2, N2 NO and NS: From Insulating to Metallic Behavior, Physical Review B, 2005, 71, 033410(1-4).

S. Gutiérrez-Oliva, B. Herrera, A. Toro-Labbé and H. Chermette, On the Mechanism of Hydrogen Transfer in the HSCH(O) <-> (S)CHOH and HSNO <-> SNOH Reactions, Journal of Physical Chemistry A, 2005, 109, 1748-1751.

A. Toro-Labbé, P. Jaque, J. S. Murray and P. Polizer, Connection Between the Average Local Ionization Energy and the Fukui Function, Chemical Physics Letters, 2005, 407, 143-145.

J. Zevallos, A. Toro-Labbé, O. Mó and M. Yáñez, The Role of Intramolecular Hydrogen Bonds vs. Other weak Interactions on the Conformation of hyponitrous acid and its mono- and Dithio-Derivatives, Structural Chemistry, 2005, 16, 295-303.

F. Bulat, A. Toro-Labbé, B. Champagne, B. Kirtman and W. Yang, DFT Hyperpolarizabilities of Push-Pull p-Conjugated Systems. Treatment of Exact Exchange and Role of Correlation, Journal of Chemical Physics, 2005, 123, 0143191-7.

P. Politzer, A. Toro-Labbé, S. Gutiérrez-Oliva, B. Herrera, P. Jaque, M. C. Concha and J. S. Murray, The Reaction Force: Three Key Points Along an Intrinsic Reaction Coordinate, J. Chem. Sci., 2005, 117, 467-472.

2004

F. Valencia, A. H. Romero, M. Kiwi, R. Ramirez and A. Toro-Labbé, Ab initio study of cubyl chains and networks, Journal of Chemical Physics, 2004, 121, 9172-9177.

B. Herrera and A. Toro-Labbé, The Role of the Reaction Force to Characterize Local Specific Interaction that Activate the Intramolecular Proton Transfer in DNA Basis, Journal of Chemical Physics, 2004, 121, 7096-7102.

A. Toro-Labbé, Soledad Gutiérrez-Oliva, Mónica C. Concha, Jane S. Murray and Peter Politzer, Analysis of two Intramolecular Proton Transfer Processes in Terms of the Reaction Force, Journal of Chemical Physics, 2004, 121, 4570-4576.

P. Jaque and A. Toro-Labbé: The Formation of Neutral Copper Clusters From Experimental Binding Energies and Reactivity Descriptors. J. Phys. Chem. B., 2004, 108, 2568-2574.

Soledad Gutiérrez-Oliva and Alejandro Toro–Labbé, The Torsional Problem of Oxalyl Chloride: A Challenge for Theoretical Methods, Chemical Physics Letters, 2003, 383, 435-440.

Felipe A. Bulat, Eduardo Chamorro, Patricio Fuentealba and Alejandro Toro–Labbé, Condensation of Frontier Molecular Orbitals Fukui Functions, Journal of Physical Chemistry A, 2004, 108, 342-349.

Bárbara Herrera and Alejandro Toro–Labbé, Theoretical Study of the HXNY → XNYH (X,Y=O,S) Intramolecular Proton Transfer Reactions, Journal of Physical Chemistry A, 2003, 108, 1830-1836.

Alexandre Hocquet, Alejandro Toro–Labbé and Henry Chermette, Intramolecular Interactions along the Reaction Path of Keto-Enol Tautomerism: Fukui Functions as Local Softnesses and Charges as Local Hardnesses, Journal of Molecular Structure (Theochem), 2004, 686, 213-218.

Ricardo A. Tapia, Cristian Salas, Antonio Morello, Juan Diego Mayab and Alejandro Toro Labbé, Syntesis of Dihidronaphthofurandiones and Dihidrofuroquinolinediones with Trypanocidal and Analysis of their Stereoelectronic Properties. Bioorganic and Medicinal Chemistry, 2004, 12, 2451-2458.

Jorge Martínez and Alejandro Toro-Labbé, Energy and Chemical Forces Profiles from Marcus Ecuation, Chemical Physics Letters, 2004, 392, 132-139.

Jenny Zevallos, Jorge R. Letelier and Alejandro Toro-Labbé, The Reactivity of trans and cis Phenyldiazene Induced by the Internal Rotation of the Phenyl Group, Journal of Physical Chemistry A, 2004, 108, 10186-10193.

Bárbara Herrera, O. Doldounitcheva, V. G. Zakrewski, Alejandro Toro-Labbé and J. V. Ortiz, Conformational Effects on Glycine Ionization Energies and Dyson Orbitals, Journal of Physical Chemistry A, 2004, 108, 11703-11708.

2003

Jenny Zevallos and Alejandro Toro–Labbé, A Theoretical Analysis of the Khon-Sham and Hartree-Fock Orbitals and their Use in the Determination of Electronic Properties, Journal of Chilean Chemical Society, 2003, 48, 39-47.

Federico Eisner, María del Carmen González, Jorge R. Letelier and Alejandro Toro-Labbé, Extended Huckel Orbitals Forces, Journal of Chilean Chemical Society, 2003, 48, 105-113.

Federico Eisner, Jorge R. Letelier and Alejandro Toro-Labbé, The torsional Stability Around a Single Bond Analized by Extended Huckel Orbitals Forces, Journal of Chinese Chemical Society, 2003, 50, 1-6.

J. Cadet, A. Grand, C. Morell, J.R. Letelier, J.L. Moncada and A. Toro-Labbé, Theoretical Study of the Internal Rotation of the Hydroxylic Group of the Enol Form of Guanine, J. Phys. Chem. A, 2003,107,5334-5341.

F. Bulat and A. Toro-Labbé, An Extension of the Hammond Postulate. Structural Effects on the Classification of Chemical Reactions, J. Phys. Chem. A, 2003, 107,3987-3994.

P.K. Chattaraj, S. Gutiérrez-Oliva, P. Jaque and A. Toro-Labbé, Toward 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. Molec. Phys., 2003,101, 2841-2853.

F. Valencia, A.H. Romero, M. Kiwi, R. Ramírez and A. Toro-Labbé, Internal Rotation of Disilane and Related Molecules: A Density Functional Study. Chem. Phys. Lett., 2003, 371, 267-275.

F. Valencia, A.H. Romero, M. Kiwi, R. Ramírez and A. Toro-Labbé, Density Functional Theory Study of the Si2H6-xFx Series of Molecules, Chem. Phys. Lett., 2003, 372, 815-824.

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Durán and Alejandro Toro-Labbé, Relation Among Several Nuclear and Electronic Density Functional Reactivity Index, Journal of Chemical Physics, 2003, 119, 9393-9400.

2002

F. Bulat and A. Toro-Labbé: A Theoretical Study of the Rotational Isomerization of Glyoxal and Alojen Derivatives, Chem. Phys. Lett., 2002, 354, 508-517.

E. Chamorro, A. Toro-Labbé and, P. Fuentealba: Theoretical Study of Intramolecular Proton Transfer Reactions in Some Thiooxalic Acid derivatives, J. Phys. Chem. A, 2002, 106, 3891-3898.

P. Pérez, A. Toro-Labbé, A. Aizman and R. Contreras: Comparison Between Experimental and Theoretical Scales of Electrophilicity in Benzhydryl Cations, J. Org. Chem., 2002, 67, 4747-4752.

S. Sengupta and A. Toro-Labbé: Estimating Molecular Electronic Chemical Potential and Hardness from Fragments' Addition Schemes, J. Phys. Chem. A, 2002, 106, 4443-4446.

S. Gutiérrez-Oliva, P. Jaque and A.Toro-Labbé: Characterization of Chemical Reactions Through Classical Concepts and DFT Descriptors, Reviews of Modern Quantum Chemistry, World Scientific Publishers, 2002, 32, pp 966-991.

P.K. Chattaraj, P. Pérez, J. Zevallos and A. Toro-Labbé: Theoretical Study of the trans N2H2 → cis N2H2 and F2S2 → FSSF Reactions in Gas and Solution Phases, J. Mol. Struct. (Theochem), 2002, 580, 171-182.

P. Jaque and A. Toro-Labbé: Characterization of Small Neutral Copper Clusters Through Density Functional Theory Reactivity Descriptors, J. Chem. Phys., 2002, 117, 3208-3219.

J.R. Letelier, A. Toro-Labbé: and Y.N. Chiu, Torsional Vibration and Internal Rotation in (X-Yn)2 Molecules. The Huckel-Mobius LCVW, Bol. Soc. Chil. Chem., 2002, 47, 325-333.

2001

Bárbara Herrera and Alejandro Toro-Labbé; Theoretical Study of the Internal Rotation of Cubylcubane and Cubylcubane Difluoride, Chemical Physic Letter: 2001, 344, 193-199.

Patricia Pérez and Alejandro Toro-Labbé; Theoretical Analisis of Some Subtituted Imine-Enamine Tautomerism, Theoretical Chemistry Account: 2001, 105, 422-430.

Patricia Pérez, Alejandro Toro-Labbé, and Renato Contreras ; Solvent Effects on Electrophilicity, Journal of the American Chemical Society: 2001, 123, 5527-5531.

Pratim K. Chattaraj, Patricia Pérez, Jenny Zevallos, and Alejandro Toro-Labbé ; Ab Initio SCF and DFT Studies on Solvent Effects on Intramolecular Rearrangement Reactions, The Journal of Physical Chemistry A: 2001, 104, 4272-4283.

2000

Patricia Pérez, Alejandro Toro-Labbé, and Renato Contreras ; Global and Local Analysis of the Gas-Phase Acidity of Haloacetic Acids, The Journal of Physical Chemistry A: 2000, 104, 5882-5887.

Patricia Pérez, Alejandro Toro-Labbé, and Renato Contreras ; A Semiquantitative Description of Electrostatics and Polarization Substituent Effects: Gas-Phase Acid-Base Equilibria as Test Cases, The Journal of Physical Chemistry A: 2000, 104, 11993-11998.

Juan Margalef-Roig, Salvador Miret-Artés, and Alejandro Toro-Labbé ; Characterization of Elementary Chemical Reactions from Bifurcation Theory, The Journal of Physical Chemistry A: 2000, 104, 11589-11592.

Soledad Gutiérrez-Oliva, Pablo Jaque, and Alejandro Toro-Labbé ; Using Sanderson's Principle to Estimate Global Electronic Properties and Bond Energies of Hydrogen-Bonded Complexes, The Journal of Physical Chemistry A: 2000, 104, 8955-8964.

Patricia Pérez and Alejandro Toro-Labbé ; Characterization of Keto-Enol Tautomerism of Acetyl Derivatives from the Analysis of Energy, Chemical Potential, and Hardness, The Journal of Physical Chemistry A: 2000, 104, 1557-1562.

Pablo Jaque and Alejandro Toro-Labbé ; Theoretical Study of the Double Proton Transfer in the CHX-XH --- CHX-XH (X=O,S) Complexes, The Journal of Physical Chemistry A: 2000, 104, 995-1003.

1999

Patricia Pérez, Alejandro Toro-Labbé, and Renato Contreras ; HSAB Analysis of Charge Transfer in the Gas-Phase Acid-Base Equilibria of Alkyl-Substituted Alcohols, The Journal of Physical Chemistry A: 1999, 103, 11246-11249.

Pratim K. Chattaraj, Patricio Fuentealba, Pablo Jaque, and Alejandro Toro-Labbé ; Validity of the Minimum Polarizability Principle in Molecular Vibrations and Internal Rotations: An ab Initio SCF Study, The Journal of Physical Chemistry A: 1999, 103, 9307-9312.

Alejandro Toro-Labbé ; The Hammond Postulate and the Principle of Maximum Hardness in Some Intramolecular Rearrangement Reactions, The Journal of Physical Chemistry A: 1999, 103, 8847-8852.

Alejandro Toro-Labbé ; Characterization of Chemical Reactions from the Profiles of Energy, Chemical Potential, and Hardness, The Journal of Physical Chemistry A: 1999, 103, 4398-4403.

M. J. Aguirre, G. I. Cárdenas-Jirón, A. Toro-Labbé and J. H. Zagal, A Theoretical Procedure to Determine Interaction Energies in Complex Systems: Application to the Oxygen¯Iron Tetraazaporphyrin Interaction, Journal of Molecular Structure: Theochem: 1999, 493, 219-224.

1998

Gloria I. Cárdenas Jirón, J. R. Letelier, Alejandro Toro-Labbé; ; The Internal Rotation of Hydrogen Thioperoxide: Energy, Chemical Potential, and Hardness Profiles, The Journal of Physical Chemistry A: 1998, 102, 7864-7871.

Alejandro Toro-Labbé ; Relations between Potential Energy, Electronic Chemical Potential, and Hardness Profiles, The Journal of Physical Chemistry A: 1998, 101, 4621-4627.

M. Isaacs, M. J. Aguirre, A. Toro-Labbé, J. Costamagna, M. Páez and J. H. Zagal, Comparative Study of the Electrocatalytic Activity of Cobalt Phthalocyanine and Cobalt Naphthalocyanine for the Reduction of Oxygen and the Oxidation of Hydrazine, Electrochimica Acta: 1998, 43, 1821-1827.

Pancracio Palting, Jorge Ricardo Letelier and Alejandro Toro-Labbé, The Harmonic Oscillator Tensor Approach to the Eigenspectra of Multiple-Well Molecular Potentials II. Periodic Potentials, Journal of Molecular Structure: Theochem: 1998, 432, 1-7.

Y. G. Smeyers, M. Villa, G. I. Cárdenas-Jirón and A. Toro-Labbé, Dynamical and Spectroscopic Study of Internal Rotation in Formic, Thiolformic, Thionformic and Dithioformic Acids Using a Reduced Potential Model, Journal of Molecular Structure: Theochem: 1998 , 426 , 155-163.

1997

Luis Padilla-Campos, Alejandro Toro-Labbé and Jean Maruani, Theoretical Investigation of the Adsorption of Alkali Metals on a Cu(111) Surface, Surface Science: 1997, 385, 24-36.

Gloria I Cárdenas-Jirón and Alejandro Toro-Labbé, Fragment Chemistry of the Hydrogen Thioperoxide Molecule; Energy, Chemical Potential and Hardness, Journal of Molecular Structure: Theochem: 1997, 390, 79-89.

Luis Padilla-Campos and Alejandro Toro-Labbé, Theoretical Study of the Diffusion of Alkali Metals on a Cu(111) Surface, Journal of Molecular Structure: Theochem: 1997, 390, 183-192.

Luis Padilla-Campos and Alejandro Toro-Labbé, A Model Potential for the Internal Rotation of Neighbouring Rings of Bithiophene and Bipyrrole, Journal of Molecular Structure: Theochem : 1995, 330, 223-229.

1996

J. Maruani, A. Toro-Labbé. Le Modele de la Syntopie et l'Etat de Transition des Reactions Chimiques: Fonctions d'Appartenance et Coefficients de Bronsted pour L'Isomerisation Cis-Trans. Comtes Rendus de l'Academie des Sciences (Paris), t 323 Serie II b, 1996 609-615.


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