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Alejandro Toro-Labbe
Alejandro Toro-Labbe
Laboratorio de Química Teórica Computacional (QTC), Pontificia Universidad Catolica de Chile
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New dual descriptor for chemical reactivity
C Morell, A Grand, A Toro-Labbé
The Journal of Physical Chemistry A 109 (1), 205-212, 2005
11982005
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, 1679-1691, 2010
10802010
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
4372009
Theoretical support for using the Δf (r) descriptor
C Morell, A Grand, A Toro-Labbé
Chemical Physics Letters 425 (4-6), 342-346, 2006
4032006
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
3451999
Conceptual density functional theory: status, prospects, issues
P Geerlings, E Chamorro, PK Chattaraj, F De Proft, JL Gázquez, S Liu, ...
Theoretical Chemistry Accounts 139 (2), 36, 2020
2922020
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
2432002
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
1822012
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
1762007
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
1632007
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
1632004
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
1602002
Theoretical aspects of chemical reactivity
A Toro-Labbé
Elsevier, 2006
1552006
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
1491999
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-Labbé
The Journal of Physical Chemistry A 111 (26), 5921-5926, 2007
1472007
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
1472000
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, 467-472, 2005
1412005
Density-functional theory (hyper) polarizabilities of push-pull π-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), 2005
1392005
Reaction electronic flux: a new concept to get insights into reaction mechanisms. Study of model symmetric nucleophilic substitutions
E Echegaray, A Toro-Labbé
The Journal of Physical Chemistry A 112 (46), 11801-11807, 2008
1232008
The reaction force and the transition region of a reaction
A Toro-Labbé, S Gutiérrez-Oliva, JS Murray, P Politzer
Journal of molecular modeling 15, 707-710, 2009
1192009
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