A. Toro‐Labbé

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An electrostatic interaction correction for improved crystal density prediction

Monica C. Concha, J. Murray, P. Politzer, 2009 .

Characterization of copper clusters through the use of density functional theory reactivity descriptors

A. Toro‐Labbé, P. Jaque, 2002 .

Synthesis, characterization, electropolymerization, and theoretical study of 2,3-di-(2-thienyl)quinoxaline

A. Toro‐Labbé, J. Bernède, A. Godoy, 2006 .

Binding of Trivalent Arsenic onto the Tetrahedral Au20 and Au19Pt Clusters: Implications in Adsorption and Sensing.

A. Toro‐Labbé, D. Cortés-Arriagada, M. Oyarzún, 2015, The journal of physical chemistry. A.

Molecular structure and bonding of copper cluster monocarbonyls CunCO (n = 1-9).

Miquel Solà, Alejandro Toro-Labbé, Miquel Duran, 2006, The journal of physical chemistry. B.

Characterizing the mechanism of the double proton transfer in the formamide dimer.

Jacqueline C. Hargis, H. Schaefer, A. Toro‐Labbé, 2011, The journal of physical chemistry. A.

The role of reaction force and chemical potential in characterizing the mechanism of double proton transfer in the adenine-uracil complex.

Alejandro Toro-Labbé, A. Toro‐Labbé, B. Herrera, 2007, The journal of physical chemistry. A.

On the mechanism of hydrogen transfer in the HSCH(O) <--> (S)CHOH and HSNO <--> SNOH reactions.

A. Toro‐Labbé, H. Chermette, B. Herrera, 2005, The journal of physical chemistry. A.

About the electronic and photophysical properties of iridium(III)-pyrazino[2,3-f][1,10]-phenanthroline based complexes for use in electroluminescent devices.

A. Toro‐Labbé, D. Cortés-Arriagada, Luis Sanhueza, 2016, Physical chemistry chemical physics : PCCP.

Improving As(III) adsorption on graphene based surfaces: impact of chemical doping.

A. Toro‐Labbé, D. Cortés-Arriagada, 2015, Physical chemistry chemical physics : PCCP.

The Role of Co-Activation and Ligand Functionalization in Neutral Methallyl Nickel(II) Catalysts for Ethylene Oligomerization and Polymerization.

A. Toro‐Labbé, D. Cortés-Arriagada, René S. Rojas, 2017, Chemistry.

Substituent Effects on Aluminyl Anions and Derived Systems: A High-Level Theory.

H. Schaefer, A. Toro‐Labbé, J. Turney, 2021, The journal of physical chemistry. A.

First-principles study of hybrid nanostructures formed by deposited phthalocyanine/porphyrin metal complexes on phosphorene

A. Toro‐Labbé, D. Cortés-Arriagada, S. Miranda-Rojas, 2021, Journal of Molecular Liquids.

New guanidine-borane adducts: An experimental and theoretical approach

A. Toro‐Labbé, K. Muñoz-Becerra, C. Daniliuc, 2021 .

The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate.

A. Toro‐Labbé, M. Elstner, T. Kubař, 2016, Physical chemistry chemical physics : PCCP.

Density-functional theory (hyper)polarizabilities of push-pull pi-conjugated systems: treatment of exact exchange and role of correlation.

Benoît Champagne, Bernard Kirtman, Alejandro Toro-Labbé, 2005, The Journal of chemical physics.

A Family of IrIII Complexes with High Nonlinear Optical Response and Their Potential Use in Light‐Emitting Devices

A. Toro‐Labbé, S. Caramori, I. Ledoux-Rak, 2015 .

The reaction force. A scalar property to characterize reaction mechanisms

Alejandro Toro-Labbé, Jorge Martínez, A. Toro‐Labbé, 2009 .

Characterization of Chemical Reactions from the Profiles of Energy, Chemical Potential, and Hardness

A. Toro‐Labbé, 1999 .

Theoretical Study of the Double Proton Transfer in the CHX−XH···CHX−XH (X = O, S) Complexes

A. Toro‐Labbé, P. Jaque, 2000 .

Comparative study of the electrocatalytic activity of cobalt phthalocyanine and cobalt naphthalocyanine for the reduction of oxygen and the oxidation of hydrazine

A. Toro‐Labbé, J. Zagal, M. Aguirre, 1998 .

Is hyper-hardness more chemically relevant than expected?

A. Toro‐Labbé, C. Morell, H. Chermette, 2013, Journal of Molecular Modeling.

Reaction force constant and projected force constants of vibrational modes along the path of an intramolecular proton transfer reaction

Paul Geerlings, Peter Politzer, Alejandro Toro-Labbé, 2008 .

Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant

J. Murray, P. Politzer, A. Toro‐Labbé, 2009, Journal of molecular modeling.

New cyclometalated Ir(III) complexes with bulky ligands with potential applications in LEC devices: experimental and theoretical studies of their photophysical properties

A. Toro‐Labbé, B. Loeb, D. Cortés-Arriagada, 2016 .

How Does Electronic Activity Drive Chemical Reactions? Insights from the Reaction Electronic Flux for the Conversion of Dopamine into Norepinephrine.

A. Toro‐Labbé, Angie Carolay Forero-Girón, 2022, The journal of physical chemistry. A.

Theoretical study of the trans-N2H2→cis-N2H2 and F2S2→FSSF reactions in gas and solution phases.

A. Toro‐Labbé, P. Pérez, P. Chattaraj, 2002 .

Theoretical analysis of the internal rotation, molecular structures and electronic properties of the XSSX series of molecules (X = H, F, Cl)

A. Toro‐Labbé, C. Cárdenas-Lailhacar, G. Cárdenas-Jirón, 1993 .

Study of antiradical mechanisms with dihydroxybenzenes using reaction force and reaction electronic flux.

A. Toro‐Labbé, B. Herrera, S. Gutiérrez-Oliva, 2017, Physical chemistry chemical physics : PCCP.

A DFT study of hydrogen and methane activation by B(C6F5)3/P(t-Bu)3 and Al(C6F5)3/P(t-Bu)3 frustrated Lewis pairs

A. Toro‐Labbé, L. Rincón, J. R. Mora, 2017, Journal of Molecular Modeling.

Theoretical study of the regioselectivity of [2 + 2] photocycloaddition reactions of acrolein with olefins.

A. Toro‐Labbé, P. Geerlings, P. Jaque, 2009, The journal of physical chemistry. A.

A theoretical investigation of the removal of methylated arsenic pollutants with silicon doped graphene

A. Toro‐Labbé, D. Cortés-Arriagada, 2016 .

Characterization of Rotational Isomerization Processes in Monorotor Molecules

A. Toro‐Labbé, J. Maruani, C. Bock, 1995 .

Theoretical analysis of the internal rotation and determination of molecular structures of HSSH, HSSF and FSSF

A. Toro‐Labbé, C. Cárdenas-Lailhacar, 1990 .

Internal rotation of disilane and related molecules: a density functional study

A. Toro‐Labbé, A. Romero, M. Kiwi, 2002, cond-mat/0207554.

The Internal Rotation of Hydrogen Thioperoxide: Energy, Chemical Potential, and Hardness Profiles

A. Toro‐Labbé, G. Cárdenas-Jirón, J. R. Letelier, 1998 .

Relations between Potential Energy, Electronic Chemical Potential, and Hardness Profiles

A. Toro‐Labbé, S. Gutiérrez-Oliva, G. Cárdenas-Jirón, 1997 .

Can Starlike C6Li6 be Treated as a Potential H2 Storage Material

A. Toro‐Labbé, A. S. Nunez, F. Lund, 2013 .

Theoretical study of the internal rotation of cubylcubane and cubylcubane difluoride

A. Toro‐Labbé, B. Herrera, 2001 .

The intramolecular conversion of monothioformic acid: An ab initio study

A. Toro‐Labbé, C. Cárdenas, 1987 .

Relations among several nuclear and electronic density functional reactivity indexes

A. Toro‐Labbé, M. Solà, M. Duran, 2003 .

A relation between different scales of electrophilicity: are the scales consistent along a chemical reaction?

A. Toro‐Labbé, C. Morell, A. Grand, 2012, The journal of physical chemistry. A.

The torsional problem of oxalyl chloride: a challenge for theoretical methods

A. Toro‐Labbé, S. Gutiérrez-Oliva, 2004 .

Characterization of Keto-Enol Tautomerism of Acetyl Derivatives from the Analysis of Energy, Chemical Potential, and Hardness

A. Toro‐Labbé, Patricia Pérez and, 2000 .

A molecular dynamics study of the thermodynamics of liquid ethane

W. Steele, A. Toro‐Labbé, R. Lustig, 1989 .

Specific heats for simple molecular fluids from molecular dynamics simulations

W. Steele, A. Toro‐Labbé, R. Lustig, 1989 .

B(C6F5)3 promotes the catalytic activation of [N,S]-ferrocenyl nickel complexes in ethylene oligomerization

A. Toro‐Labbé, D. Cortés-Arriagada, René S. Rojas, 2018 .

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

A. Toro‐Labbé, V. Cruz, J. Ramos, 2009 .

The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective

A. Toro‐Labbé, René S. Rojas, S. Gutiérrez-Oliva, 2015, Journal of Molecular Modeling.

Catalytic Mechanism of H2 Activation by a Carbenoid Aluminum Complex

A. Toro‐Labbé, S. Gutiérrez-Oliva, Nery Villegas‐Escobar, 2015 .

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

Jorge Martínez, A. Toro‐Labbé, V. Cruz, 2007 .

Mechanistic study of the competitiveness between branched and linear polyethylene production on N-arylcyano-β-diketiminate nickel hydride

A. Toro‐Labbé, Leonardo S. Santos, D. Cortés-Arriagada, 2020 .

Negative Condensed-to-Atom Fukui Functions: A Signature of Oxidation-Induced Reduction of Functional Groups

James S. M. Anderson, A. Toro‐Labbé, R. Parr, 2017 .

In pursuit of negative Fukui functions: molecules with very small band gaps

James S. M. Anderson, A. Toro‐Labbé, P. Ayers, 2014, Journal of Molecular Modeling.

In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity

James S. M. Anderson, A. Toro‐Labbé, P. Ayers, 2013, Journal of Molecular Modeling.

Theoretical and Experimental Reactivity Predictors for the Electrocatalytic Activity of Copper Phenanthroline Derivatives for the Reduction of Dioxygen

A. Toro‐Labbé, R. Venegas, K. Muñoz-Becerra, 2019, The Journal of Physical Chemistry C.

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

A. Toro‐Labbé, R. Matute, Daniela E. Ortega, 2020, The Journal of Physical Chemistry C.

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

A. Toro‐Labbé, D. Cortés-Arriagada, Daniela E. Ortega, 2018, Physical chemistry chemical physics : PCCP.

Reactivity descriptors for Cu bis-phenanthroline catalysts for the hydrogen peroxide reduction reaction

A. Toro‐Labbé, R. Venegas, K. Muñoz-Becerra, 2020, Electrochimica Acta.

Insights into the use of Au19Cu and Au19Pd clusters for adsorption of trivalent arsenic

A. Toro‐Labbé, D. Cortés-Arriagada, 2016, Theoretical Chemistry Accounts.

New dual descriptor for chemical reactivity.

Alejandro Toro-Labbé, André Grand, A. Toro‐Labbé, 2005, The journal of physical chemistry. A.

On the nature of the active site in bis(imino)pyridyl iron, a catalyst for olefin polymerization

Jorge Martínez, A. Toro‐Labbé, V. Cruz, 2008 .

Substituent effects on the photophysical properties of amino-aurone-derivatives

A. Toro‐Labbé, K. Muñoz-Becerra, D. Cortés-Arriagada, 2019, Molecular Physics.

Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene.

H. Schaefer, A. Toro‐Labbé, A. Poater, 2019, Physical chemistry chemical physics : PCCP.

Synthesis of dihydronaphthofurandiones and dihydrofuroquinolinediones with trypanocidal activity and analysis of their stereoelectronic properties.

A. Toro‐Labbé, R. Tapia, J. Maya, 2004, Bioorganic & medicinal chemistry.

The mechanism of H2 activation by (amino)carbenes.

A. Toro‐Labbé, F. Duarte, 2011, The journal of physical chemistry. A.

Rationalization of Diels-Alder reactions through the use of the dual reactivity descriptor Deltaf(r).

A. Toro‐Labbé, P. Ayers, C. Morell, 2008, Physical chemistry chemical physics : PCCP.

A computational and conceptual DFT study on the mechanism of hydrogen activation by novel frustrated Lewis pairs.

A. Toro‐Labbé, L. Domingo, E. Chamorro, 2015, Physical chemistry chemical physics : PCCP.

Studies on the solvatochromic effect and NLO response in new symmetric bimetallic Rhenium compounds

J. Maze, A. Toro‐Labbé, I. Ledoux-Rak, 2020 .

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

Peter Politzer, Alejandro Toro-Labbé, Tore Brinck, 2010, Journal of molecular modeling.

Phenoxylation of Alkynes through Mono‐ and Dual Activation Using Group 11 (Cu, Ag, Au) Catalysts

A. Toro‐Labbé, L. Cavallo, A. Poater, 2020 .

Photophysics and Photochemistry of Nalidixic Acid†

A. Toro‐Labbé, P. Pavez, M. V. Encinas, 2006, Photochemistry and photobiology.

Aluminum and iron doped graphene for adsorption of methylated arsenic pollutants

A. Toro‐Labbé, D. Cortés-Arriagada, 2016 .

Polycubanes linked withC2,N2, NO, and NS: From insulating to metallic behavior

A. Toro‐Labbé, A. Romero, M. Kiwi, 2005 .

Structure and Medium Effects on the Photochemical Behavior of Nonfluorinated Quinolone Antibiotics †

A. Toro‐Labbé, P. Pavez, B. Herrera, 2007, Photochemistry and photobiology.

A model potential for the internal rotation of neighbouring rings of bithiophene and bipyrrole

A. Toro‐Labbé, L. Padilla-Campos, 1995 .

Electronic activity in chelotropic and cycloaddition reactions

A. Toro‐Labbé, P. Geerlings, P. Jaque, 2012 .

Conjugate symmetry of molecular systems and determination of their conformations

A. Toro‐Labbé, J. Maruani, 1988 .

Symmetry-adapted expansion and stable-conformation minima of the interaction potential of the H2O … HF complex

A. Toro‐Labbé, J. Maruani, 1984 .

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

A. Toro‐Labbé, C. Morell, A. Grand, 2010, Physical chemistry chemical physics : PCCP.

Enhanced reactivity of Lys182 explains the limited efficacy of biogenic amines in preventing the inactivation of glucose-6-phosphate dehydrogenase by methylglyoxal.

F. J. Luque, A. Toro‐Labbé, J. Estelrich, 2011, Bioorganic & medicinal chemistry.

Electronic stress as a guiding force for chemical bonding.

Paul W Ayers, Samantha Jenkins, Alfredo Guevara-García, 2014, Topics in current chemistry.

The mechanics of charge-shift bonds: A perspective from the electronic stress tensor

A. Toro‐Labbé, P. Ayers, S. Jenkins, 2011 .

Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density.

Paul W. Ayers, Samantha Jenkins, Steven R. Kirk, 2011, The Journal of chemical physics.

Chemiluminescence emission in fenton reaction driven by 1,2-dihydroxybenzenes: Mechanistic approaches using 4-substituted ligands

A. Toro‐Labbé, D. Contreras, L. Cornejo-Ponce, 2021, Journal of Photochemistry and Photobiology A: Chemistry.

Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase

A. Toro‐Labbé, J. Kästner, F. Mendizábal, 2018 .

A Molecular Model Potential Study Of The Homo–Lumo Gap In A Low-Dimensional Crystal

A. Toro‐Labbé, Ying‐Nan Chiu, J. R. Letelier, 1999 .

On the rotational isomerism of one rotor molecules. A comparative study of the HSSH and HXNX (X = O,S) series of molecules

A. Toro‐Labbé, C. Cárdenas-Lailhacar, G. Cárdenas-Jirón, 1990 .

Theoretical analysis of torsional potential functions. application to the CXS-CXS (X = H, F) series of molecules

A. Toro‐Labbé, 1990 .

Theoretical analysis of the potential functions hindering the internal rotation of CHO—SH, CFO—SH and HO—NO

A. Toro‐Labbé, 1988 .

A semi-analytic approach to thermodynamic properties of ethane in the liquid phase and in the liquid-gas phase-transition regions

A. Toro‐Labbé, M.Paz Benavides, 1991 .

Regioselectivity of radical additions to substituted alkenes: insight from conceptual density functional theory.

A. Toro‐Labbé, P. Geerlings, P. Jaque, 2010, The Journal of organic chemistry.

The mechanism of double proton transfer in dimers of uracil and 2‐thiouracil—The reaction force perspective

Patricia Pérez, Al Mokhtar Lamsabhi, Soledad Gutiérrez-Oliva, 2009, J. Comput. Chem..

The role of the reaction force to characterize local specific interactions that activate the intramolecular proton transfers in DNA basis.

A. Toro‐Labbé, B. Herrera, 2004, The Journal of chemical physics.

Condensation of Frontier Molecular Orbital Fukui Functions

Alejandro Toro-Labbé, Patricio Fuentealba, Eduardo Chamorro, 2004 .

How does Pin1 catalyze the cis-trans prolyl peptide bond isomerization? A QM/MM and mean reaction force study.

A. Toro‐Labbé, F. Duarte, E. Vöhringer-Martinez, 2012, The journal of physical chemistry. B.

The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux

A. Toro‐Labbé, A. S. Nunez, F. Lund, 2014, Journal of Molecular Modeling.

The mechanism of the interstellar isomerization reaction HOC+ --> HCO+ catalyzed by H2: new insights from the reaction electronic flux.

A. Toro‐Labbé, S. Vogt-Geisse, 2009, The Journal of chemical physics.

Effects of the ionization in the tautomerism of uracil: A reaction electronic flux perspective

Al Mokhtar Lamsabhi, Soledad Gutiérrez-Oliva, Otilia Mó, 2015, J. Comput. Chem..

Energy, chemical potential and hardness profiles for the rotational isomerization of HOOH, HSOH and HSSH

A. Toro‐Labbé, S. Gutiérrez-Oliva, J. R. Letelier, 1999 .

Fragment chemistry of the hydrogen thioperoxide molecule; energy, chemical potential and hardness

A. Toro‐Labbé, G. Cárdenas-Jirón, 1997 .

Insights into the chemical meanings of the reaction electronic flux

A. Toro‐Labbé, E. Bignon, É. Dumont, 2015, Theoretical Chemistry Accounts.

Role of water in intramolecular proton transfer reactions of formamide and thioformamide

A. Toro‐Labbé, B. Herrera, S. Gutiérrez-Oliva, 2016, Theoretical Chemistry Accounts.

Atomic decomposition of conceptual DFT descriptors: application to proton transfer reactions.

A. Toro‐Labbé, Vincent Tognetti, L. Joubert, 2015, Physical chemistry chemical physics : PCCP.

Using the reaction force and the reaction electronic flux on the proton transfer of formamide derived systems.

A. Toro‐Labbé, B. Herrera, R. Inostroza-Rivera, 2014, Physical chemistry chemical physics : PCCP.

Effect of Ni(ii), Cu(ii) and Zn(ii) association on the keto-enol tautomerism of thymine in the gas phase.

A. Toro‐Labbé, M. Yáñez, O. Mó, 2007, Physical chemistry chemical physics : PCCP.

Revisiting the seemingly straightforward hydrogen cyanide/hydrogen isocyanide isomerisation

J. Murray, P. Politzer, A. Toro‐Labbé, 2014 .

A detailed look at the reaction mechanisms of substituted carbenes with water.

A. Toro‐Labbé, S. Gómez, D. Guerra, 2013, The journal of physical chemistry. A.

Global and Local Analysis of the Gas-Phase Acidity of Haloacetic Acids

A. Toro‐Labbé, R. Contreras, P. Pérez, 2000 .

Theoretical investigation of the adsorption of alkali metals on a Cu(111) surface

A. Toro‐Labbé, J. Maruani, L. Padilla-Campos, 1997 .

Monte Carlo simulations of the adsorption of potassium on a Cu(111) surface

A. Toro‐Labbé, L. Padilla-Campos, 1998 .

Designing 3-D molecular stars.

Jesus M. Ugalde, William Tiznado, Gabriel Merino, 2009, Journal of the American Chemical Society.

Reaction force and electron localization function analysis of the metal chelation process in Mg(II)–thymine complex

A. Toro‐Labbé, Elizabeth Rincón, 2007 .

The Role of Intramolecular Hydrogen Bonds vs. Other Weak Interactions on the Conformation of Hyponitrous Acid and Its Mono- and Dithio-Derivatives

A. Toro‐Labbé, M. Yáñez, O. Mó, 2005 .

Theoretical support for using the Δf(r) descriptor

Alejandro Toro-Labbé, André Grand, A. Toro‐Labbé, 2006 .

Understanding chemical binding using the Berlin function and the reaction force

A. Toro‐Labbé, P. Ayers, C. Cárdenas, 2012 .

High-Level Coupled-Cluster Study on Substituent Effects in H2 Activation by Low-Valent Aluminyl Anions.

H. Schaefer, A. Toro‐Labbé, Nery Villegas‐Escobar, 2023, The journal of physical chemistry. A.

Double Gold Activation of 1-Ethynyl-2-(Phenylethynyl)Benzene Toward 5-exo-dig and 6-endo-dig Cyclization Reactions.

A. Toro‐Labbé, A. Hashmi, S. Gutiérrez-Oliva, 2017, Chemistry.

Symmetry-adapted reaction electronic flux in cycloaddition reactions

A. Toro‐Labbé, S. Gutiérrez-Oliva, Nery Villegas‐Escobar, 2016, Theoretical Chemistry Accounts.

Perspectives on the reaction force

J. Murray, P. Politzer, A. Toro‐Labbé, 2012 .

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

J. Murray, P. Politzer, A. Toro‐Labbé, 2010 .

Molecular conductance versus inductive effects of axial ligands on the electrocatalytic activity of self-assembled iron phthalocyanines: The oxygen reduction reaction

A. Toro‐Labbé, J. Zagal, L. Campos, 2019 .

The mechanism of chemisorption of hydrogen atom on graphene: insights from the reaction force and reaction electronic flux.

A. Toro‐Labbé, D. Cortés-Arriagada, B. Herrera, 2014, The Journal of chemical physics.

Mapping experimental and theoretical reactivity descriptors of fe macrocyclic complexes deposited on graphite or on multi walled carbon nanotubes for the oxidation of thiols: Thioglycolic acid oxidation

A. Toro‐Labbé, J. Zagal, M. Oyarzún, 2021 .

A theoretical procedure to determine interaction energies in complex systems: application to the oxygen–iron tetraazaporphyrin interaction

A. Toro‐Labbé, J. Zagal, M. Aguirre, 1999 .

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

A. Toro‐Labbé, J. Bernède, F. Diaz, 2011, Journal of molecular modeling.

Hardness profile and activation hardness for rotational isomerization processes. 2. The maximum hardness principle

A. Toro‐Labbé, G. Cárdenas-Jirón, 1995 .

Hardness profile and activation hardness for rotational isomerization processes. 1. Application to nitrous acid and hydrogen persulfide

A. Toro‐Labbé, G. Cárdenas-Jirón, J. Lahsen, 1995 .

Symmetry Analysis and Conformational Dependence of The Properties of Rigid Molecules Embedded in Crystal Sites

A. Toro‐Labbé, J. Maruani, 1986 .

The conformational dependence of the hyperfine couplings of γ protons in π radicals

A. Toro‐Labbé, J. Maruani, 1985 .

Theoretical study of the internal rotation of the hydroxylic group of the enol form of guanine

A. Toro‐Labbé, J. Cadet, C. Morell, 2003 .

Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study

A. Toro‐Labbé, P. Fuentealba, P. Chattaraj, 1999 .

Mechanisms of formation of hemiacetals: intrinsic reactivity analysis.

A. Toro‐Labbé, J. Elguero, I. Alkorta, 2012, The journal of physical chemistry. A.

Applying Sanderson rules to the formation reaction of hydrogen-bonded dimers

A. Toro‐Labbé, B. Herrera, R. Inostroza-Rivera, 2012 .

Dynamical and spectroscopic study of internal rotation in formic, thiolformic, thionformic and dithioformic acids using a reduced potential model

A. Toro‐Labbé, Y. Smeyers, M. Villa, 1998 .

Cubane oligomers: A density functional theory study

A. Toro‐Labbé, A. Romero, M. Kiwi, 2006 .

Ab initio study of cubyl chains and networks.

A. Toro‐Labbé, A. Romero, M. Kiwi, 2004, The Journal of chemical physics.

Fe 3 O 4 Templated Pyrolyzed Fe−N−C Catalysts. Understanding the role of N‐Functions and Fe 3 C on the ORR Activity and Mechanism.

J. Marco, A. Toro‐Labbé, R. Venegas, 2022, ChemElectroChem.

The reaction force and the transition region of a reaction

Peter Politzer, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, 2009, Journal of molecular modeling.

Polarizability of neutral copper clusters

A. Toro‐Labbé, P. Jaque, 2014, Journal of Molecular Modeling.

Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations.

A. Toro‐Labbé, D. Cortés-Arriagada, S. Miranda-Rojas, 2017, Physical chemistry chemical physics : PCCP.

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

A. Toro‐Labbé, P. Flores-Morales, S. Gutiérrez-Oliva, 2010 .

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

A. Toro‐Labbé, P. Geerlings, P. Jaque, 2009, Physical chemistry chemical physics : PCCP.

The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study

Mateusz Z. Brela, J. Murray, A. Toro‐Labbé, 2017, Journal of computational chemistry.

Hydrogenation and hydration of carbon dioxide: a detailed characterization of the reaction mechanisms based on the reaction force and reaction electronic flux analyses

A. Toro‐Labbé, S. Gutiérrez-Oliva, Daniela Guzmán-Angel, 2019, Journal of Molecular Modeling.

A theoretical study of conducting oligomeric systems: The conceptual DFT perspective

A. Toro‐Labbé, J. Moncada, 2006 .

Characterization of the reactive conformations of protonated histamine through the reaction force analysis and the dual descriptor of chemical reactivity

A. Toro‐Labbé, B. Herrera, J. Correa, 2007 .

ETS‐NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water

Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, Mateusz Z. Brela, 2017, J. Comput. Chem..

Conceptual density functional theory: status, prospects, issues

Shubin Liu, Alejandro Toro-Labbé, Paul Geerlings, 2020, Theoretical Chemistry Accounts.

Density functional theory study of the Si2H6−xFx series of molecules☆

A. Toro‐Labbé, A. Romero, M. Kiwi, 2003 .

Insights into the Mechanism of Ground and Excited State Double Proton Transfer Reaction in Formic Acid Dimer.

A. Toro‐Labbé, Madhurima Jana, S. Giri, 2017, The journal of physical chemistry. A.

A Theoretical Spectroscopic Study of the Ã1Au(S1) ← X̃1Ag(S0), n → π* Transition in Biacetyl, (CH3CO)2

A. Toro‐Labbé, Y. Smeyers, M. Senent, 1994 .

A Theoretical Spectroscopic Study of the A1Au(S1) X1Ag(S0), n . fwdarw. π* Transition in Biacetyl, (CH3CO)2.

A. Toro‐Labbé, Y. Smeyers, M. Senent, 1995 .

A molecular electron density theory study of the insertion of CO into frustrated Lewis pair boron-amidines: a [4 + 1] cycloaddition reaction.

A. Toro‐Labbé, L. Domingo, M. Ríos‐Gutiérrez, 2019, Dalton transactions.

Reactivity of trans- and cis-Phenyldiazene Induced by the Internal Rotation of the Phenyl Group

A. Toro‐Labbé, J. R. Letelier, J. Zevallos, 2004 .

Formation of Formic Acid Derivatives Through Activation and Hydroboration of CO2 by Low Valent Group 14 (Si, Ge, Sn, Pb) Catalysts.

H. Schaefer, A. Toro‐Labbé, Nery Villegas‐Escobar, 2020, The journal of physical chemistry. A.

Why Low Valent Lead(II) Hydride Complex Would be a Better Catalyst for CO2 Activation than Its 14 Group Analogues

A. Toro‐Labbé, D. Cortés-Arriagada, S. Gutiérrez-Oliva, 2017 .

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

A. Toro‐Labbé, F. Duarte, 2010 .

Theoretical analysis of some substituted imine–enamine tautomerism

A. Toro‐Labbé, P. Pérez, 2001 .

An extension of the Marcus equation: the Marcus potential energy function

A. Toro‐Labbé, B. Herrera, S. Gutiérrez-Oliva, 2018, Journal of Molecular Modeling.

Fine structure in the transition region: reaction force analyses of water-assisted proton transfers

J. Murray, P. Politzer, A. Toro‐Labbé, 2013, Journal of Molecular Modeling.

The reaction electronic flux in chemical reactions

A. Toro‐Labbé, B. Herrera, S. Gutiérrez-Oliva, 2011 .

Identification of pseudodiatomic behavior in polyatomic bond dissociation: Reaction force analysis.

J. Murray, P. Politzer, A. Toro‐Labbé, 2010, The Journal of chemical physics.

Oxidized and Si-doped graphene: emerging adsorbents for removal of dioxane.

A. Toro‐Labbé, D. Cortés-Arriagada, S. Miranda-Rojas, 2017, Physical chemistry chemical physics : PCCP.

Photoswitching/back-switching assessment of biobased cellulose acetate/azobenzene handleable films under visible-light LED irradiation.

A. Toro‐Labbé, D. Díaz, O. Ramírez, 2023, International journal of biological macromolecules.

Theoretical study of glycine amino acid adsorption on graphene oxide

A. Toro‐Labbé, N. Castellani, R. Ferullo, 2020, Journal of Molecular Modeling.

The Woodward-Hoffmann rules reinterpreted by conceptual density functional theory.

Paul Geerlings, Alejandro Toro-Labbé, Frank De Proft, 2012, Accounts of chemical research.

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

A. Toro‐Labbé, C. Saldías, D. Radić, 2009 .

Understanding the physics and chemistry of reaction mechanisms from atomic contributions: a reaction force perspective.

A. Toro‐Labbé, E. Vöhringer-Martinez, 2012, The journal of physical chemistry. A.

Synthesis of new phosphorescent imidoyl-indazol and phosphine mixed ligand Cu(I) complexes – structural characterization and photophysical properties

A. Toro‐Labbé, M. Natali, H. Berke, 2016 .

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

Esteban Vöhringer-Martinez, Alejandro Toro-Labbé, A. Toro‐Labbé, 2010, J. Comput. Chem..

Inertia defects of urea

A. Toro‐Labbé, R. Contreras, M. Campos-Vallete, 1986 .

Theoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures

A. Toro‐Labbé, L. Rincón, F. J. Torres, 2017, Journal of Molecular Modeling.

Intramolecular interactions along the reaction path of keto-enol tautomerism: Fukui functions as local softnesses and charges as local hardnesses

A. Toro‐Labbé, H. Chermette, A. Hocquet, 2004 .

High level potential energy surface and mechanism of Al(CH3)2OCH3-promoted lactone polymerization: initiation and propagation.

A. Toro‐Labbé, R. Mata, S. Vogt-Geisse, 2017, Physical chemistry chemical physics : PCCP.

Unveiling the Mysterious Mechanisms of Chemical Reactions

A. Toro‐Labbé, Sandra Díaz, S. Gutiérrez-Oliva, 2021, Chemical Reactivity in Confined Systems.

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

A. Toro‐Labbé, P. Geerlings, F. Proft, 2010 .

Using Sanderson's Principle to Estimate Global Electronic Properties and Bond Energies of Hydrogen-Bonded Complexes

A. Toro‐Labbé, S. Gutiérrez-Oliva, A. Jaque, 2000 .

Theoretical aspects of chemical reactivity

A. Toro‐Labbé, 2007 .

Multiphilic descriptor for chemical reactivity and selectivity.

R. Parthasarathi, A. Toro‐Labbé, P. Chattaraj, 2007, The journal of physical chemistry. A.

Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study

A. Toro‐Labbé, F. Gracia, P. Araya, 2013, Journal of Molecular Modeling.

Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations.

Arie Aizman, Alejandro Toro-Labbé, A. Toro‐Labbé, 2002, The Journal of organic chemistry.

A new perspective on chemical and physical processes: the reaction force

J. Murray, P. Politzer, A. Toro‐Labbé, 2007 .

Reaction electronic flux and its role in DNA intramolecular proton transfers

A. Toro‐Labbé, E. Vöhringer-Martinez, B. Herrera, 2016, Journal of Molecular Modeling.

Elucidating the electronic synergetic effects in heteroatomic doped FeN4-C-N-R (R= -F, -Cl, -Br) oxygen reduction catalysts

A. Toro‐Labbé, R. Venegas, K. Muñoz-Becerra, 2023, Electrochimica Acta.

Reaction force analysis of the effect of Mg(II) on the 1,3 intramolecular hydrogen transfer in thymine.

A. Toro‐Labbé, P. Jaque, Elizabeth Rincón, 2006, The journal of physical chemistry. A.

Improving As(III) adsorption on graphene based surfaces: impact of chemical doping.

A. Toro‐Labbé, D. Cortés-Arriagada, 2015, Physical chemistry chemical physics : PCCP.

Digging on the mechanism of some Diels–Alder reactions: the role of the reaction electronic flux

A. Toro‐Labbé, R. Vivas-Reyes, B. Herrera, 2023, Theoretical Chemistry Accounts.

Chapter 7 Using the reactivity-selectivity descriptor Δ f(r) in organic chemistry

A. Toro‐Labbé, C. Morell, A. Grand, 2007 .

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

J. Murray, P. Politzer, T. Brinck, 2010, Journal of molecular modeling.

Complexation of AAPH (2,2′-azobis(2-methylpropionamidine) dihydrochloride) with cucurbit[7]uril enhances the yield of AAPH-derived radicals

A. Toro‐Labbé, C. López-Alarcón, M. Aliaga, 2023, Journal of Molecular Liquids.

The impact of Cu atoms on the reactivity of ZrO2 oligomers

A. Toro‐Labbé, F. Gracia, P. Araya, 2009, Journal of molecular modeling.

The hammond postulate and the principle of maximum hardness in some intramolecular rearrangement reactions

A. Toro‐Labbé, M. Solà, 1999 .

Energy and chemical force profiles from the Marcus equation

Jorge Martínez, A. Toro‐Labbé, 2004 .

Diels‐Alder reaction mechanisms of substituted chiral anthracene: A theoretical study based on the reaction force and reaction electronic flux

Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, Jennifer Paola Hernández Mancera, 2020, J. Comput. Chem..

A noteworthy feature of bond dissociation/formation reactions

J. Murray, P. Politzer, A. Toro‐Labbé, 2007 .

Reaction force decomposition of activation barriers to elucidate solvent effects.

J. Murray, P. Politzer, A. Toro‐Labbé, 2007, The journal of physical chemistry. A.

Interacting Quantum Atoms Analysis of the Reaction Force: a tool to analyse driving and retarding forces in chemical reactions.

A. Toro‐Labbé, Á. Martín Pendás, S. Gutiérrez-Oliva, 2021, Chemphyschem : a European journal of chemical physics and physical chemistry.

The reaction force: Three key points along an intrinsic reaction coordinate

Peter Politzer, Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, 2005 .

A theoretical study of the rotational isomerization of glyoxal and halogen derivatives

A. Toro‐Labbé, F. Bulat, 2002 .

Theoretical analysis of torsional potential functions: Part II. The rotational isomerization of glyoxal and related molecules

A. Toro‐Labbé, C. Bock, 1991 .

Bridging the gap between the topological and orbital description of hydrogen bonding: the case of the formic acid dimer and its sulfur derivatives.

C. Adamo, A. Toro‐Labbé, J. Zagal, 2006, The journal of physical chemistry. A.

Desolvation effects on the dissociation energy of diatomic molecules:Ab initio study of the dissociation of Li-F in polar media

A. Toro‐Labbé, R. Contreras, A. Aizman, 1993 .

Mechanistic insights into the dehalogenation reaction of fluoroacetate/fluoroacetic acid.

A. Toro‐Labbé, S. Miranda-Rojas, 2015, The Journal of chemical physics.

The influence of the metal cations and microhydration on the reaction trajectory of the N3 [LEFT RIGHT ARROW] O2 thymine proton transfer: Quantum mechanical study

Jaroslav V. Burda, Sebastian Miranda, Soledad Gutiérrez-Oliva, 2017, Journal of Computational Chemistry.

Connection between the average local ionization energy and the Fukui function

J. Murray, P. Politzer, A. Toro‐Labbé, 2005 .

A detailed analysis of the mechanism of a carbocationic triple shift rearrangement.

A. Toro‐Labbé, D. Tantillo, S. Gutiérrez-Oliva, 2015, Physical chemistry chemical physics : PCCP.