Alejandro Toro-Labbe
Alejandro Toro-Labbe
Laboratorio de Química Teórica Computacional (QTC), Pontificia Universidad Catolica de Chile
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Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies
FA Bulat, A Toro-Labbé, T Brinck, JS Murray, P Politzer
Journal of molecular modeling 16 (11), 1679-1691, 2010
New dual descriptor for chemical reactivity
C Morell, A Grand, A Toro-Labbe
The Journal of Physical Chemistry A 109 (1), 205-212, 2005
An electrostatic interaction correction for improved crystal density prediction
P Politzer, J Martinez, JS Murray, MC Concha, A Toro-Labbe
Molecular Physics 107 (19), 2095-2101, 2009
Characterization of chemical reactions from the profiles of energy, chemical potential, and hardness
A Toro-Labbé
The Journal of Physical Chemistry A 103 (22), 4398-4403, 1999
Theoretical support for using the Δf (r) descriptor
C Morell, A Grand, A Toro-Labbé
Chemical Physics Letters 425 (4-6), 342-346, 2006
Characterization of copper clusters through the use of density functional theory reactivity descriptors
P Jaque, A Toro-Labbé
The Journal of chemical physics 117 (7), 3208-3218, 2002
Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors
TB Adler, HJ Werner
The Journal of chemical physics 130 (24), 241101, 2009
Comparison between experimental and theoretical scales of electrophilicity in benzhydryl cations
P Pérez, A Toro-Labbé, A Aizman, R Contreras
The Journal of organic chemistry 67 (14), 4747-4752, 2002
Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study
PK Chattaraj, P Fuentealba, P Jaque, A Toro-Labbé
The Journal of Physical Chemistry A 103 (46), 9307-9312, 1999
Theoretical study of the double proton transfer in the CHX− XH⊙⊙⊙ CHX− XH (X= O, S) complexes
P Jaque, A Toro-Labbé
The Journal of Physical Chemistry A 104 (5), 995-1003, 2000
A new perspective on chemical and physical processes: the reaction force
A Toro-Labbé, S Gutiérrez-Oliva, JS Murray, P Politzer
Molecular Physics 105 (19-22), 2619-2625, 2007
Density-functional theory (hyper)polarizabilities of push-pull -conjugated systems: Treatment of exact exchange and role of correlation
FA Bulat, A Toro-Labbé, B Champagne, B Kirtman, W Yang
The Journal of chemical physics 123 (1), 014319, 2005
Multiphilic descriptor for chemical reactivity and selectivity
J Padmanabhan, R Parthasarathi, M Elango, V Subramanian, ...
The Journal of Physical Chemistry A 111 (37), 9130-9138, 2007
The role of reaction force and chemical potential in characterizing the mechanism of double proton transfer in the adenine− uracil complex
B Herrera, A Toro-Labbe
The Journal of Physical Chemistry A 111 (26), 5921-5926, 2007
The Woodward–Hoffmann rules reinterpreted by conceptual density functional theory
P Geerlings, PW Ayers, A Toro-Labbé, PK Chattaraj, F De Proft
Accounts of Chemical Research 45 (5), 683-695, 2012
Comparative study of the electrocatalytic activity of cobalt phthalocyanine and cobalt naphthalocyanine for the reduction of oxygen and the oxidation of hydrazine
M Isaacs, MJ Aguirre, A Toro-Labbé, J Costamagna, M Paez, JH Zagal
Electrochimica acta 43 (12-13), 1821-1827, 1998
The reaction force: Three key points along an intrinsic reaction coordinate
P Politzer, A Toro-Labbé, S Gutiérrez-Oliva, B Herrera, P Jaque, ...
Journal of Chemical Sciences 117 (5), 467-472, 2005
Theoretical aspects of chemical reactivity
A Toro-Labbé
Elsevier, 2006
Condensation of frontier molecular orbital Fukui functions
FA Bulat, E Chamorro, P Fuentealba, A Toro-Labbe
The Journal of Physical Chemistry A 108 (2), 342-349, 2004
Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n = 1−9)
A Poater, M Duran, P Jaque, A Toro-Labbe, M Sola
The Journal of Physical Chemistry B 110 (13), 6526-6536, 2006
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