| OPTIMADE, an API for exchanging materials data CW Andersen, R Armiento, E Blokhin, GJ Conduit, S Dwaraknath, ... Scientific data 8 (1), 217, 2021 | 101 | 2021 |
| Anharmonicity measure for materials F Knoop, TAR Purcell, M Scheffler, C Carbogno Physical Review Materials 4 (8), 083809, 2020 | 80 | 2020 |
| Anharmonicity in thermal insulators: An analysis from first principles F Knoop, TAR Purcell, M Scheffler, C Carbogno Physical Review Letters 130 (23), 236301, 2023 | 34 | 2023 |
| FHI-Vibes: Ab initio vibrational simulations F Knoop, T Purcell, M Scheffler, C Carbogno The Journal of Open Source Software 5 (56), 2020 | 30 | 2020 |
| Hierarchical symbolic regression for identifying key physical parameters correlated with bulk properties of perovskites L Foppa, TAR Purcell, SV Levchenko, M Scheffler, LM Ghiringhelli Physical Review Letters 129 (5), 055301, 2022 | 20 | 2022 |
| SISSO++: A C++ implementation of the sure-independence screening and sparsifying operator approach M Scheffler, C Carbogno, LM Ghiringhelli Journal of Open Source Software 7 (71), 3960, 2022 | 19 | 2022 |
| Easily Reducible Materials from the Reactions of Diselenopheno[3,2-b:2′,3′-d]pyrrole and Dithieno[3,2-b:2′,3′-d]pyrrole with Tetracyanoethylene YA Getmanenko, TA Purcell, DK Hwang, B Kippelen, SR Marder The Journal of Organic Chemistry 77 (23), 10931-10937, 2012 | 18 | 2012 |
| Interpretable machine learning for materials design J Dean, M Scheffler, TAR Purcell, SV Barabash, R Bhowmik, T Bazhirov Journal of Materials Research 38 (20), 4477-4496, 2023 | 17 | 2023 |
| Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence TAR Purcell, M Scheffler, LM Ghiringhelli, C Carbogno npj computational materials 9 (1), 112, 2023 | 17 | 2023 |
| Recent advances in the SISSO method and their implementation in the SISSO++ code TAR Purcell, M Scheffler, LM Ghiringhelli The Journal of Chemical Physics 159 (11), 2023 | 16 | 2023 |
| Modeling the chiral imprinting response of oriented dipole moments on metal nanostructures TAR Purcell, T Seideman ACS Photonics 5 (12), 4801-4809, 2018 | 15 | 2018 |
| Parametrically constrained geometry relaxations for high-throughput materials science MO Lenz, TAR Purcell, D Hicks, S Curtarolo, M Scheffler, C Carbogno npj Computational Materials 5 (1), 123, 2019 | 11 | 2019 |
| Roadmap on Data-Centric Materials Science S Bauer, P Benner, T Bereau, V Blum, M Boley, C Carbogno, R Catlow, ... Modelling and Simulation in Materials Science and Engineering, 2024 | 8 | 2024 |
| Coupling Quantum Emitters to Random 2D Nanoplasmonic Structures TAR Purcell, M Galanty, S Yochelis, Y Paltiel, T Seideman The Journal of Physical Chemistry C 120 (38), 21837-21842, 2016 | 5 | 2016 |
| Accelerating materials-space exploration by mapping materials properties via artificial intelligence: the case of the lattice thermal conductivity. npj Comput TAR Purcell, M Scheffler, LM Ghiringhelli, C Carbogno arXiv preprint arXiv:2204.12968, 2022 | 4 | 2022 |
| The OPTIMADE Specification C Andersen, R Armiento, E Blokhin, G Conduit, S Dwaraknath, M Evans, ... | 4 | 2020 |
| Determining the molecular dipole orientation on nanoplasmonic structures TAR Purcell, S Yochelis, Y Paltiel, T Seideman The Journal of Physical Chemistry C 122 (29), 16901-16908, 2018 | 3 | 2018 |
| Accelerating the training and improving the reliability of machine-learned interatomic potentials for strongly anharmonic materials through active learning K Kang, TAR Purcell, C Carbogno, M Scheffler arXiv preprint arXiv:2409.11808, 2024 | 1 | 2024 |
| Performance-Portable Implementation of SISSO++ and its Application in Materials’ Mobility Prediction Y Yao, S Eibl, M Rampp, L Ghiringhelli, T Purcell, M Scheffler Bulletin of the American Physical Society, 2024 | 1 | 2024 |
| Roadmap on Data-Centric Materials Science M Scheffler, S Bauer, P Benner, T Bereau, V Blum, M Boley, C Carbogno, ... | 1 | 2024 |
