| Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks L Ascherl, T Sick, JT Margraf, SH Lapidus, M Calik, C Hettstedt, ... Nature Chemistry 8, 310–316, 2016 | 491 | 2016 |
| Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules J Klicpera, S Giri, JT Margraf, S Günnemann Workshop on Machine Learning for Molecules, NeurIPS 2020, 2020 | 420* | 2020 |
| Carbon Nanodots – Towards a Comprehensive Understanding of their Photoluminescence V Strauss, JT Margraf, C Dolle, B Butz, TJ Nacken, J Walter, W Bauer, ... Journal of the American Chemical Society 136 (49), 17308–17316, 2014 | 396 | 2014 |
| First-principles-based multiscale modelling of heterogeneous catalysis A Bruix, JT Margraf, M Andersen, K Reuter Nature Catalysis 2, 659–670, 2019 | 295 | 2019 |
| Synchronized offset stacking – a concept for growing large-domain and highly crystalline 2D covalent organic frameworks F Auras, L Ascherl, A Hakimioun, JT Margraf, F Hanusch, S Reuter, ... Journal of the American Chemical Society 138 (51), 16703–16710, 2016 | 259 | 2016 |
| A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 2023 | 231 | 2023 |
| Machine learning in chemical reaction space S Stocker, G Csányi, K Reuter, JT Margraf Nature Communications 11, 5505, 2020 | 158 | 2020 |
| Directional Charge Carrier Transport in Oriented Benzodithiophene Covalent Organic Framework Thin Films D Medina, M Petrus, A Jumabekov, JT Margraf, S Weinberger, J Rotter, ... ACS Nano 11 (3), 2706–2713, 2017 | 154 | 2017 |
| Mapping Materials and Molecules B Cheng, RR Griffiths, S Wengert, C Kunkel, T Stenczel, B Zhu, ... Accounts of Chemical Research 53 (9), 1981-1991, 2020 | 117 | 2020 |
| Active discovery of organic semiconductors C Kunkel, JT Margraf, K Chen, H Oberhofer, K Reuter Nature Communications 12, 2422, 2021 | 106 | 2021 |
| Molecular wires – impact of p-conjugation and implementation of molecular bottlenecks C Schubert, JT Margraf, T Clark, DM Guldi Chem. Soc. Rev. 44, 988-998, 2015 | 100 | 2015 |
| Carbon Nanodots for Charge-Transfer Processes A Cadranel, JT Margraf, V Strauss, T Clark, DM Guldi Accounts of Chemical Research 52 (4), 955–963, 2019 | 96 | 2019 |
| Exploring catalytic reaction networks with machine learning JT Margraf, H Jung, C Scheurer, K Reuter Nature Catalysis 6 (2), 112-121, 2023 | 93 | 2023 |
| Carbon Nanodots: Supramolecular Electron Donor–Acceptor Hybrids Featuring Perylenediimides V Strauss, JT Margraf, K Dirian, Z Syrgiannis, M Prato, C Wessendorf, ... Angewandte Chemie International Edition 54 (28), 8292-8297, 2015 | 91 | 2015 |
| Data-Efficient Machine Learning for Molecular Crystal Structure Prediction S Wengert, G Csányi, K Reuter, JT Margraf Chemical Science 12, 4536-4546, 2021 | 89 | 2021 |
| How Robust are Modern Graph Neural Network Potentials in Long and Hot Molecular Dynamics Simulations? S Stocker, J Gasteiger, F Becker, S Günnemann, JT Margraf Machine Learning: Science and Technology 3, 045010, 2022 | 88 | 2022 |
| Atomic structures and orbital energies of 61,489 crystal-forming organic molecules A Stuke, C Kunkel, D Golze, M Todorović, JT Margraf, K Reuter, P Rinke, ... Scientific Data 7, 58, 2020 | 88 | 2020 |
| The Electronic Structure of Amorphous Carbon Nanodots JT Margraf, V Strauss, DM Guldi, T Clark Journal of Physical Chemistry B 119 (24), 7258–7265, 2015 | 84 | 2015 |
| A Molecular Placeholder Strategy to Access a Family of Transition- Metal-Functionalized Vanadium Oxide Clusters K Kastner, JT Margraf, T Clark, C Streb Chemistry - A European Journal 20 (38), 12269-12273, 2014 | 80 | 2014 |
| Blending through-space and through-bond π–π-Coupling in [2, 2′]-Paracyclophane-oligophenylenevinylene molecular wires M Wielopolski, A Molina-Ontoria, C Schubert, JT Margraf, E Krokos, ... Journal of the American Chemical Society 135 (28), 10372-10381, 2013 | 75 | 2013 |
Karsten ReuterDirector at Fritz-Haber-Institut der MPGVerified email at fhi-berlin.mpg.de
