| Minimal basis iterative stockholder: atoms in molecules for force-field development T Verstraelen, S Vandenbrande, F Heidar-Zadeh, L Vanduyfhuys, ... Journal of Chemical Theory and Computation 12 (8), 3894-3912, 2016 | 76 | 2016 |
| Information-theoretic approaches to atoms-in-molecules: Hirshfeld family of partitioning schemes F Heidar-Zadeh, PW Ayers, T Verstraelen, I Vinogradov, ... The Journal of Physical Chemistry A 122 (17), 4219-4245, 2017 | 53 | 2017 |
| 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 | 41 | 2019 |
| Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series C Cárdenas, F Heidar-Zadeh, PW Ayers Physical Chemistry Chemical Physics 18 (36), 25721-25734, 2016 | 37 | 2016 |
| 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 | 33 | 2017 |
| In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity E Echegaray, C Cárdenas, S Rabi, N Rabi, S Lee, FH Zadeh, ... Journal of molecular modeling 19 (7), 2779-2783, 2013 | 32 | 2013 |
| When is the Fukui function not normalized? The danger of inconsistent energy interpolation models in density functional theory F Heidar-Zadeh, RA Miranda-Quintana, T Verstraelen, P Bultinck, ... Journal of chemical theory and computation 12 (12), 5777-5787, 2016 | 31 | 2016 |
| 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 | 30 | 2016 |
| The quantum divided basins: A new class of quantum subsystems F Heidarzadeh, S Shahbazian International Journal of Quantum Chemistry 111 (12), 2788-2801, 2011 | 27 | 2011 |
| Horton 2.0. 1 T Verstraelen, P Tecmer, F Heidar-Zadeh, CE González-Espinoza, ... Available at theochem. github. com/horton/. Accessed August 28, 2017, 2016 | 26 | 2016 |
| An information-theoretic resolution of the ambiguity in the local hardness FH Zadeh, P Fuentealba, C Cárdenas, PW Ayers Physical Chemistry Chemical Physics 16 (13), 6019-6026, 2014 | 22 | 2014 |
| The quantum theory of atoms in positronic molecules: the subsystem variational procedure F Heidar Zadeh, S Shahbazian International Journal of Quantum Chemistry 111 (9), 1999-2013, 2011 | 21 | 2011 |
| Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case M Franco-Pérez, F Heidar-Zadeh, PW Ayers, JL Gázquez, A Vela Physical Chemistry Chemical Physics 19 (18), 11588-11602, 2017 | 20 | 2017 |
| Toward a fuzzy atom view within the context of the quantum theory of atoms in molecules: quasi-atoms FH Zadeh, S Shahbazian Theoretical Chemistry Accounts 128 (2), 175-181, 2011 | 18 | 2011 |
| In pursuit of negative Fukui functions: molecules with very small band gaps E Echegaray, S Rabi, C Cárdenas, FH Zadeh, N Rabi, S Lee, ... Journal of molecular modeling 20 (3), 1-7, 2014 | 16 | 2014 |
| Elementary derivation of the “| Δμ| big is good” rule RA Miranda-Quintana, F Heidar-Zadeh, PW Ayers The journal of physical chemistry letters 9 (15), 4344-4348, 2018 | 15 | 2018 |
| Horton 2.0. 0, 2015 T Verstraelen, K Boguslawski, P Tecmer, F Heidar-Zadeh, M Chan, ... Accessed: January 25, 2018 | 13 | 2018 |
| How pervasive is the Hirshfeld partitioning? F Heidar-Zadeh, PW Ayers The Journal of chemical physics 142 (4), 044107, 2015 | 12 | 2015 |
| Deriving the Hirshfeld partitioning using distance metrics F Heidar-Zadeh, PW Ayers, P Bultinck The Journal of chemical physics 141 (9), 094103, 2014 | 12 | 2014 |
| Hirshfeld partitioning from non-extensive entropies F Heidar-Zadeh, I Vinogradov, PW Ayers Theoretical Chemistry Accounts 136 (4), 54, 2017 | 9 | 2017 |
Paul W. AyersProfessor of Chemistry & Chemical Biology, McMaster UniversityAdresse e-mail validée de chemistry.mcmaster.ca
