| Critical analysis and extension of the Hirshfeld atoms in molecules P Bultinck, C Van Alsenoy, PW Ayers, R Carbó-Dorca The Journal of chemical physics 126 (14), 2007 | 727 | 2007 |
| Network properties revealed through matrix functions E Estrada, DJ Higham SIAM review 52 (4), 696-714, 2010 | 379 | 2010 |
| Electron delocalization and aromaticity in linear polyacenes: atoms in molecules multicenter delocalization index P Bultinck, M Rafat, R Ponec, B Van Gheluwe, R Carbo-Dorca, P Popelier The Journal of Physical Chemistry A 110 (24), 7642-7648, 2006 | 216 | 2006 |
| Critical thoughts on computing atom condensed Fukui functions P Bultinck, S Fias, C Van Alsenoy, PW Ayers, R Carbó-Dorca The Journal of chemical physics 127 (3), 2007 | 205 | 2007 |
| A general survey of molecular quantum similarity R Carbó-Dorca, E Besalú Journal of Molecular Structure: Theochem 451 (1-2), 11-23, 1998 | 145 | 1998 |
| Quantum similarity measures under atomic shell approximation: First order density fitting using elementary Jacobi rotations L Amat, R Carbó‐Dorca Journal of computational chemistry 18 (16), 2023-2039, 1997 | 144 | 1997 |
| Negative Fukui functions: New insights based on electronegativity equalization P Bultinck, R Carbó-Dorca, W Langenaeker © Journal of Chemical Physics, 2003, vol. 118, núm. 10, p. 4349-4356, 2003 | 137 | 2003 |
| Nine questions on energy decomposition analysis J Andrés, PW Ayers, RA Boto, R Carbó‐Dorca, H Chermette, J Cioslowski, ... Journal of Computational Chemistry 40 (26), 2248-2283, 2019 | 127 | 2019 |
| Molecular quantum similarity and the fundamentals of QSAR E Besalú, X Gironés, L Amat, R Carbó-Dorca Accounts of Chemical Research 35 (5), 289-295, 2002 | 123 | 2002 |
| Molecular quantum similarity: theory and applications P Bultinck, X Gironés, R Carbó‐Dorcaz Reviews in computational chemistry 21, 127-207, 2005 | 119 | 2005 |
| Molecular similarity and reactivity: from quantum chemical to phenomenological approaches R Carbó Springer Science & Business Media, 1995 | 118 | 1995 |
| Atomic shell approximation: electron density fitting algorithm restricting coefficients to positive values P Constans, R Carbo Journal of chemical information and computer sciences 35 (6), 1046-1053, 1995 | 115 | 1995 |
| Six questions on topology in theoretical chemistry PL Ayers, RJ Boyd, P Bultinck, M Caffarel, R Carbó-Dorca, M Causá, ... Computational and Theoretical Chemistry 1053, 2-16, 2015 | 112 | 2015 |
| Three-dimensional quantitative structure− activity relationships from tuned molecular quantum similarity measures: prediction of the corticosteroid-binding globulin binding … D Robert, L Amat, R Carbó-Dorca Journal of chemical information and computer sciences 39 (2), 333-344, 1999 | 109 | 1999 |
| Foundations and recent developments on molecular quantum similarity E Besalú, R Carbó, J Mestres, M Solà Molecular Similarity I, 31-62, 1995 | 107 | 1995 |
| Molecular quantum similarity in QSAR and drug design R Carbó-Dorca, D Robert, L Amat, X Gironés, E Besalú Springer Science & Business Media, 2000 | 104 | 2000 |
| Toward a global maximization of the molecular similarity function: Superposition of two molecules P Constans, L Amat, R Carbó‐Dorca Journal of computational chemistry 18 (6), 826-846, 1997 | 104 | 1997 |
| Quantum mechanical origin of QSAR: theory and applications R Carbó-Dorca, L Amat, E Besalú, X Gironés, D Robert Journal of Molecular Structure: THEOCHEM 504 (1-3), 181-228, 2000 | 103 | 2000 |
| Quantum mechanical basis for Mulliken population analysis R Carbó-Dorca, P Bultinck Journal of mathematical chemistry 36, 231-239, 2004 | 97 | 2004 |
| Advances in molecular similarity R Carbó-Dorca, PG Mezey Elsevier, 1999 | 93 | 1999 |
