| Is the fukui function a right descriptor of hard− hard interactions? J Melin, F Aparicio, V Subramanian, M Galván, PK Chattaraj The Journal of Physical Chemistry A 108 (13), 2487-2491, 2004 | 168 | 2004 |
| Conceptual density-functional theory for general chemical reactions, including those that are neither charge-nor frontier-orbital-controlled. 1. Theory and derivation of a … JSM Anderson, J Melin, PW Ayers Journal of Chemical Theory and Computation 3 (2), 358-374, 2007 | 163 | 2007 |
| Removing electrons can increase the electron density: a computational study of negative Fukui functions J Melin, PW Ayers, JV Ortiz The Journal of Physical Chemistry A 111 (40), 10017-10019, 2007 | 142 | 2007 |
| Conceptual density-functional theory for general chemical reactions, including those that are neither charge-nor frontier-orbital-controlled. 2. Application to molecules where … JSM Anderson, J Melin, PW Ayers Journal of Chemical Theory and Computation 3 (2), 375-389, 2007 | 121 | 2007 |
| Further links between the maximum hardness principle and the hard/soft acid/base principle: insights from hard/soft exchange reactions PK Chattaraj, PW Ayers, J Melin Physical Chemistry Chemical Physics 9 (29), 3853-3856, 2007 | 107 | 2007 |
| Efficient evaluation of analytic Fukui functions R Flores-Moreno, J Melin, JV Ortiz, G Merino The Journal of chemical physics 129 (22), 2008 | 79 | 2008 |
| Relations between potential energy, electronic chemical potential, and hardness profiles GI Cardenas-Jiron, S Gutierrez-Oliva, J Melin, A Toro-Labbe The Journal of Physical Chemistry A 101 (25), 4621-4627, 1997 | 66 | 1997 |
| Application of the electron localization function to radical systems J Melin, P Fuentealba International journal of quantum chemistry 92 (4), 381-390, 2003 | 53 | 2003 |
| Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem PW Ayers, J Melin Theoretical Chemistry Accounts 117, 371-381, 2007 | 43 | 2007 |
| Three approximations to the nonlocal and energy‐dependent correlation potential in electron propagator theory R Flores‐Moreno, J Melin, O Dolgounitcheva, VG Zakrzewski, JV Ortiz International Journal of Quantum Chemistry 110 (3), 706-715, 2010 | 36 | 2010 |
| Chemical Reactivity in the {N, NS, v(r)} Space J Melin, F Aparicio, M Galvan, P Fuentealba, R Contreras The Journal of Physical Chemistry A 107 (19), 3831-3835, 2003 | 36 | 2003 |
| The electron-propagator approach to conceptual density-functional theory J Melin, PW Ayers, JV Ortiz Journal of Chemical Sciences 117, 387-400, 2005 | 34 | 2005 |
| New insights in the photochromic spiro-dihydroindolizine/betaine-system TB Shrestha, J Melin, Y Liu, O Dolgounitcheva, VG Zakrzewski, ... Photochemical & Photobiological Sciences 7, 1449-1456, 2008 | 23 | 2008 |
| OH3− and O2H5− double Rydberg anions: Predictions and comparisons with NH4− and N2H7− J Melin, JV Ortiz The Journal of chemical physics 127 (1), 2007 | 21 | 2007 |
| Partial photoionization cross sections of NH4 and H3O Rydberg radicals AM Velasco, C Lavín, I Martín, J Melin, JV Ortiz The Journal of chemical physics 131 (2), 2009 | 18 | 2009 |
| Ground and excited states of the Rydberg radical H3O: Electron propagator and quantum defect analysis J Melin, JV Ortiz, I Martín, AM Velasco, C Lavín The Journal of chemical physics 122 (23), 2005 | 18 | 2005 |
| Probing the hydride transfer process in the lumiflavine–1-methylnicotinamide model system using group softness P Rivas, G Zapata-Torres, J Melin, R Contreras Tetrahedron 60 (19), 4189-4196, 2004 | 16 | 2004 |
| Atomic spin‐density polarization index and atomic spin‐density information entropy distance P Fuentealba, J Melin International journal of quantum chemistry 90 (1), 334-341, 2002 | 14 | 2002 |
| On the intrinsic reactivity index for electrophilicity/nucleophilicity responses E Chamorro, J Melin Journal of molecular modeling 21, 1-3, 2015 | 13 | 2015 |
| Electronic structure analysis and electron detachment energies of polynitrogen pentagonal aromatic anions J Melin, MK Mishra, JV Ortiz The Journal of Physical Chemistry A 110 (44), 12231-12235, 2006 | 13 | 2006 |