| New dual descriptor for chemical reactivity C Morell, A Grand, A Toro-Labbe The Journal of Physical Chemistry A 109 (1), 205-212, 2005 | 714 | 2005 |
| Theoretical support for using the Δf (r) descriptor C Morell, A Grand, A Toro-Labbé Chemical Physics Letters 425 (4-6), 342-346, 2006 | 278 | 2006 |
| Understanding the Woodward–Hoffmann rules by using changes in electron density PW Ayers, C Morell, F De Proft, P Geerlings Chemistry–A European Journal 13 (29), 8240-8247, 2007 | 211 | 2007 |
| Chemical reactivity descriptors for ambiphilic reagents: dual descriptor, local hypersoftness, and electrostatic potential C Cárdenas, N Rabi, PW Ayers, C Morell, P Jaramillo, P Fuentealba The Journal of Physical Chemistry A 113 (30), 8660-8667, 2009 | 157 | 2009 |
| Theoretical aspects of chemical reactivity A Toro-Labbé Elsevier, 2006 | 104 | 2006 |
| Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δ f (r) C Morell, PW Ayers, A Grand, S Gutiérrez-Oliva, A Toro-Labbé Physical Chemistry Chemical Physics 10 (48), 7239-7246, 2008 | 88 | 2008 |
| A conceptual DFT study of hydrazino peptides: assessment of the nucleophilicity of the nitrogen atoms by means of the dual descriptor Δf (r) C Morell, A Hocquet, A Grand, B Jamart-Grégoire Journal of Molecular Structure: THEOCHEM 849 (1-3), 46-51, 2008 | 63 | 2008 |
| Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors C Morell, JL Gázquez, A Vela, F Guégan, H Chermette Physical Chemistry Chemical Physics 16 (48), 26832-26842, 2014 | 51 | 2014 |
| A proposal for an extended dual descriptor: a possible solution when frontier molecular orbital theory fails V Tognetti, C Morell, PW Ayers, L Joubert, H Chermette Physical Chemistry Chemical Physics 15 (34), 14465-14475, 2013 | 50 | 2013 |
| Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness C Morell, V Labet, A Grand, H Chermette Physical Chemistry Chemical Physics 11 (18), 3417-3423, 2009 | 48 | 2009 |
| Formation of cross-linked adducts between guanine and thymine mediated by hydroxyl radical and one-electron oxidation: a theoretical study V Labet, C Morell, A Grand, J Cadet, P Cimino, V Barone Organic & biomolecular chemistry 6 (18), 3300-3305, 2008 | 48 | 2008 |
| Hydrolytic Deamination of 5-Methylcytosine in Protic Medium A Theoretical Study V Labet, C Morell, J Cadet, LA Eriksson, A Grand The Journal of Physical Chemistry A 113 (11), 2524-2533, 2009 | 47 | 2009 |
| Probing the reactivity of singlet oxygen with purines E Dumont, R Grüber, E Bignon, C Morell, Y Moreau, A Monari, JL Ravanat Nucleic acids research 44 (1), 56-62, 2016 | 44 | 2016 |
| Is hyper-hardness more chemically relevant than expected? C Morell, A Grand, A Toro-Labbé, H Chermette Journal of molecular modeling 19 (7), 2893-2900, 2013 | 40 | 2013 |
| 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), 1-18, 2020 | 36 | 2020 |
| Theoretical study of cytosine deamination from the perspective of the reaction force analysis V Labet, C Morell, A Grand, A Toro-Labbé The Journal of Physical Chemistry A 112 (45), 11487-11494, 2008 | 36 | 2008 |
| Quantifying electro/nucleophilicity by partitioning the dual descriptor V Tognetti, C Morell, L Joubert Journal of computational chemistry 36 (9), 649-659, 2015 | 33 | 2015 |
| Theoretical study of the internal rotation of the hydroxylic group of the enol form of guanine J Cadet, A Grand, C Morell, JR Letelier, JL Moncada, A Toro-Labbé The Journal of Physical Chemistry A 107 (27), 5334-5341, 2003 | 31 | 2003 |
| Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands F Guégan, P Mignon, V Tognetti, L Joubert, C Morell Physical Chemistry Chemical Physics 16 (29), 15558-15569, 2014 | 30 | 2014 |
| Is an elementary reaction step really elementary? Theoretical decomposition of asynchronous concerted mechanisms V Labet, C Morell, A Toro-Labbé, A Grand Physical Chemistry Chemical Physics 12 (16), 4142-4151, 2010 | 30 | 2010 |
Alejandro Toro-LabbeLaboratorio de Química Teórica Computacional (QTC), Pontificia Universidad Catolica de ChileVerified email at puc.cl
