| New dual descriptor for chemical reactivity C Morell, A Grand, A Toro-Labbé The journal of physical chemistry A 109 (1), 205-212, 2005 | 1339 | 2005 |
| 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 | 1137 | 2010 |
| 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 | 468 | 2009 |
| Theoretical support for using the Δf (r) descriptor C Morell, A Grand, A Toro-Labbé Chemical Physics Letters 425 (4-6), 342-346, 2006 | 425 | 2006 |
| 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 | 371 | 1999 |
| 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 | 367 | 2020 |
| 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 | 248 | 2002 |
| 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 | 200 | 2012 |
| 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 | 196 | 2007 |
| 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 | 183 | 2004 |
| 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 | 180 | 2007 |
| Theoretical aspects of chemical reactivity A Toro-Labbé Elsevier, 2006 | 165 | 2006 |
| 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 | 162 | 2002 |
| 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 | 161 | 2007 |
| 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 | 160 | 2005 |
| 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 | 155 | 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 | 148 | 2000 |
| 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 | 143 | 2005 |
| 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 | 138 | 2009 |
| 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 | 135 | 2008 |
