| 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 | 149 | 2016 |
| 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 | 120 | 2019 |
| 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 | 106 | 2017 |
| Learning to make chemical predictions: the interplay of feature representation, data, and machine learning methods M Haghighatlari, J Li, F Heidar-Zadeh, Y Liu, X Guan, T Head-Gordon Chem 6 (7), 1527-1542, 2020 | 68 | 2020 |
| 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 | 65 | 2017 |
| Newtonnet: A newtonian message passing network for deep learning of interatomic potentials and forces M Haghighatlari, J Li, X Guan, O Zhang, A Das, CJ Stein, F Heidar-Zadeh, ... Digital Discovery 1 (3), 333-343, 2022 | 55 | 2022 |
| 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 | 53 | 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 | 51 | 2016 |
| 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 | 42 | 2016 |
| 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, 2779-2783, 2013 | 42 | 2013 |
| 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 | 41 | 2018 |
| Horton 2.0. 1 T Verstraelen, P Tecmer, F Heidar-Zadeh, CE González-Espinoza, ... URL http://theochem. github. com/horton, 2015 | 33 | 2015 |
| 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 | 33 | 2014 |
| The quantum divided basins: A new class of quantum subsystems F Heidarzadeh, S Shahbazian International Journal of Quantum Chemistry 111 (12), 2788-2801, 2011 | 33 | 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 | 27 | 2017 |
| 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 | 27 | 2011 |
| Communication: Two types of flat-planes conditions in density functional theory XD Yang, AHG Patel, RA Miranda-Quintana, F Heidar-Zadeh, ... The Journal of Chemical Physics 145 (3), 2016 | 26 | 2016 |
| Strategies for extending geminal-based wavefunctions: Open shells and beyond PA Johnson, PA Limacher, TD Kim, M Richer, RA Miranda-Quintana, ... Computational and Theoretical Chemistry 1116, 207-219, 2017 | 24 | 2017 |
| 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, 1-7, 2014 | 24 | 2014 |
| IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files T Verstraelen, W Adams, L Pujal, A Tehrani, BD Kelly, L Macaya, F Meng, ... Journal of Computational Chemistry 42 (6), 458-464, 2021 | 20 | 2021 |
Paul W. AyersProfessor of Chemistry & Chemical Biology, McMaster UniversityVerified email at chemistry.mcmaster.ca
