| Do diradicals behave like radicals? T Stuyver, B Chen, T Zeng, P Geerlings, F De Proft, R Hoffmann Chemical reviews 119 (21), 11291-11351, 2019 | 313 | 2019 |
| Electric-field mediated chemistry: uncovering and exploiting the potential of (oriented) electric fields to exert chemical catalysis and reaction control S Shaik, D Danovich, J Joy, Z Wang, T Stuyver Journal of the American Chemical Society 142 (29), 12551-12562, 2020 | 287 | 2020 |
| Dioxygen: what makes this triplet diradical kinetically persistent? WT Borden, R Hoffmann, T Stuyver, B Chen Journal of the American Chemical Society 139 (26), 9010-9018, 2017 | 204 | 2017 |
| External electric field effects on chemical structure and reactivity T Stuyver, D Danovich, J Joy, S Shaik Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (2), e1438, 2020 | 152 | 2020 |
| Oriented external electric fields and ionic additives elicit catalysis and mechanistic crossover in oxidative addition reactions J Joy, T Stuyver, S Shaik Journal of the American Chemical Society 142 (8), 3836-3850, 2020 | 104 | 2020 |
| Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery Z Tu, T Stuyver, CW Coley Chemical science 14 (2), 226-244, 2023 | 84 | 2023 |
| Electrophilic aromatic substitution reactions: Mechanistic landscape, electrostatic and electric-field control of reaction rates, and mechanistic crossovers T Stuyver, D Danovich, F De Proft, S Shaik Journal of the American Chemical Society 141 (24), 9719-9730, 2019 | 82 | 2019 |
| Solvent organization and rate regulation of a menshutkin reaction by oriented external electric fields are revealed by combined MD and QM/MM calculations K Dutta Dubey, T Stuyver, S Kalita, S Shaik Journal of the American Chemical Society 142 (22), 9955-9965, 2020 | 74 | 2020 |
| Diradical character as a guiding principle for the insightful design of molecular nanowires with an increasing conductance with length T Stuyver, T Zeng, Y Tsuji, P Geerlings, F De Proft Nano letters 18 (11), 7298-7304, 2018 | 72 | 2018 |
| Conductance switching in expanded porphyrins through aromaticity and topology changes T Stuyver, M Perrin, P Geerlings, F De Proft, M Alonso Journal of the American Chemical Society 140 (4), 1313-1326, 2018 | 68 | 2018 |
| Quantum chemistry-augmented neural networks for reactivity prediction: Performance, generalizability, and explainability T Stuyver, CW Coley The Journal of Chemical Physics 156 (8), 2022 | 66 | 2022 |
| Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H‐Abstraction Catalysis Observed for Synthetic Metalloenzyme Analogues T Stuyver, R Ramanan, D Mallick, S Shaik Angewandte Chemie 132 (20), 7989-7994, 2020 | 62 | 2020 |
| TITAN: A code for modeling and generating electric fields—features and applications to enzymatic reactivity T Stuyver, J Huang, D Mallick, D Danovich, S Shaik Journal of Computational Chemistry 41 (1), 74-82, 2020 | 61 | 2020 |
| 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 | 56 | 2015 |
| Effects of electric fields on structure and reactivity: new horizons in chemistry S Shaik, T Stuyver Royal Society of Chemistry, 2021 | 54 | 2021 |
| How do local reactivity descriptors shape the potential energy surface associated with chemical reactions? The valence bond delocalization perspective T Stuyver, F De Proft, P Geerlings, S Shaik Journal of the American Chemical Society 142 (22), 10102-10113, 2020 | 48 | 2020 |
| 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), 2017 | 46 | 2017 |
| Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory D Yu, T Stuyver, C Rong, M Alonso, T Lu, F De Proft, P Geerlings, S Liu Physical Chemistry Chemical Physics 21 (33), 18195-18210, 2019 | 44 | 2019 |
| Captodative substitution: a strategy for enhancing the conductivity of molecular electronic devices T Stuyver, T Zeng, Y Tsuji, S Fias, P Geerlings, F De Proft The Journal of Physical Chemistry C 122 (6), 3194-3200, 2018 | 37 | 2018 |
| The influence of linkers on quantum interference: A linker theorem Y Tsuji, T Stuyver, S Gunasekaran, L Venkataraman The Journal of Physical Chemistry C 121 (27), 14451-14462, 2017 | 37 | 2017 |
Sason ShaikProfessor of Chemistry, Institute of Chemistry, The Hebrew University of JerusalemAdresse e-mail validée de yfaat.ch.huji.ac.il
