| 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), 034102, 2007 | 209 | 2007 |
| Conceptual DFT: chemistry from the linear response function P Geerlings, S Fias, Z Boisdenghien, F De Proft Chemical Society Reviews 43 (14), 4989-5008, 2014 | 188 | 2014 |
| Uniqueness and basis set dependence of iterative Hirshfeld charges P Bultinck, PW Ayers, S Fias, K Tiels, C Van Alsenoy Chemical physics letters 444 (1), 205-208, 2007 | 166 | 2007 |
| General discussion P Bultinck, S Fias, M SOLA, VAN LENTHE Faraday Discussions 135, 367-401, 2007 | 166* | 2007 |
| Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges S Van Damme, P Bultinck, S Fias Journal of Chemical Theory and Computation 5 (2), 334-340, 2009 | 138 | 2009 |
| Local aromaticity in polycyclic aromatic hydrocarbons: Electron delocalization versus magnetic indices P Bultinck, S Fias, R Ponec Chemistry-A European Journal 12 (34), 8813-8818, 2006 | 120 | 2006 |
| Correlation of Delocalization Indices and Current‐Density Maps in Polycyclic Aromatic Hydrocarbons S Fias, PW Fowler, JL Delgado, U Hahn, P Bultinck Chemistry-A European Journal 14 (10), 3093-3099, 2008 | 117 | 2008 |
| Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons S Fias, S Van Damme, P Bultinck Journal of computational chemistry 29 (3), 358-366, 2008 | 102 | 2008 |
| Woodward-Hoffmann rules in density functional theory: Initial hardness response F De Proft, PW Ayers, S Fias, P Geerlings The Journal of chemical physics 125 (21), 214101, 2006 | 85 | 2006 |
| Chemical transferability of functional groups follows from the nearsightedness of electronic matter S Fias, F Heidar-Zadeh, P Geerlings, PW Ayers Proceedings of the National Academy of Sciences 114 (44), 11633-11638, 2017 | 78 | 2017 |
| Electronic Structure and Aromaticity of Graphene Nanoribbons FJ Martín‐Martínez, S Fias, G Van Lier, F De Proft, P Geerlings Chemistry-A European Journal 18 (20), 6183-6194, 2012 | 74 | 2012 |
| Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics IV Omelchenko, OV Shishkin, L Gorb, J Leszczynski, S Fias, P Bultinck Physical Chemistry Chemical Physics 13 (46), 20536-20548, 2011 | 73 | 2011 |
| An explicit approach to conceptual density functional theory descriptors of arbitrary order F Heidar-Zadeh, M Richer, S Fias, RA Miranda-Quintana, M Chan, ... Chemical Physics Letters 660, 307-312, 2016 | 60 | 2016 |
| Spin-polarized conceptual density functional theory study of the regioselectivity in the [2+ 2] photocycloaddition of enones to substituted alkenes F De Proft, S Fias, C Van Alsenoy, P Geerlings The Journal of Physical Chemistry A 109 (28), 6335-6343, 2005 | 53 | 2005 |
| Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach T Stuyver, S Fias, F De Proft, P Geerlings The Journal of Physical Chemistry C 119 (47), 26390-26400, 2015 | 52 | 2015 |
| Multidimensionality of delocalization indices and nucleus‐independent chemical shifts in polycyclic aromatic hydrocarbons II: Proof of further nonlocality S Fias, S Van Damme, P Bultinck Journal of Computational Chemistry 31 (12), 2286-2293, 2010 | 49 | 2010 |
| Fast and accurate predictions of covalent bonds in chemical space KYS Chang, S Fias, R Ramakrishnan, OA von Lilienfeld The Journal of Chemical Physics 144 (17), 174110, 2016 | 48 | 2016 |
| Fast and accurate predictions of covalent bonds in chemical space KYS Chang, S Fias, R Ramakrishnan, OA von Lilienfeld The Journal of chemical physics 144 (17), 174110, 2016 | 48 | 2016 |
| σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel S Fias, P Geerlings, P Ayers, F De Proft Physical Chemistry Chemical Physics 15 (8), 2882-2889, 2013 | 46 | 2013 |
| Enhancing the conductivity of molecular electronic devices T Stuyver, S Fias, F De Proft, P Geerlings, Y Tsuji, R Hoffmann The Journal of Chemical Physics 146 (9), 092310, 2017 | 45 | 2017 |
