Publications

1. Purcell, T. A. R.; Scheffler, M.; Ghiringhelli, L. M., Recent advances in the SISSO method and their implementation in the SISSO++ code. J. Chem. Phys. 2023, 159, 114110.
2. J. Dean, M. Scheffler, T. A. R. Purcell, S. V. Barabash, R. Bhowmik, T. Bazhirov, Interpretable Machine Learning for Materials Design. J. Mater. Res. 2023, 38, 4477.
3. Knoop, F.; Purcell, T. A. R.; Scheffler, M.; Carbogno, C, Anharmonicity in Thermal Insulators – An Analysis from First Principles. Phys. Rev. Lett. 2023, 130, 236301.
4. Purcell, T. A. R.; Scheffler, M.; Ghiringhelli, L. M.; Carbogno, C. Accelerating materials-space exploration for thermal insulators by mapping materials properties via artificial intelligence. npj Comput. Mater. 2023, 9, 112.
5. Foppa, L.; Purcell, T. A. R.; Levchenko, Sergey V., Scheffler, M.; Ghiringhelli, L. M. Hierarchical symbolic regression for identifying key physical parameters correlated with bulk properties of perovskites. Phys. Rev. Lett. 2021, 129, 55301.
6. Purcell, T. A. R.; Scheffler, M.; Carbogno, C.; Ghiringhelli, L. M. SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparsifying Operator Approach.  J. Open Source Softw. 2022, 7, 3960.
7. Andersen, C. W.; Armiento, R.; Blokhin, E.; Conduit, G. J.; Dwaraknath, S.; Evans, M. L.; Fekete, Á.; Gopakumar, A.; Gražulis, S.; Merkys, A.; Mohamed, F.; Oses, C.; Pizzi, G.; Rignanese, G.-M.; Scheidgen, M.; Talirz, L.; Toher, C.; Winston, D.; Aversa, R.; Choudhary, K.; Colinet, P.; Curtarolo, S.; Di Stefano, D.; Draxl, C.; Er, S.; Esters, M.; Fornari, M.; Giantomassi, M.; Govoni, M.; Hautier, G.; Hegde, V.; Horton, M. K.; Huck, P.; Huhs, G.; Hummelshøj, J.; Kariryaa, A.; Kozinsky, B.; Kumbhar, S.; Liu, M.; Marzari, N.; Morris, A. J.; Mostofi, A. A.; Persson, K. A.; Petretto, G.; Purcell, T. A. R.; Ricci, F.; Rose, F.; Scheffler, M.; Speckhard, D.; Uhrin, M.; Vaitkus, A.; Villars, P.; Waroquiers, D.; Wolverton, C.; Wu, M.; and Yang, X. OPTIMADE: an API for exchanging materials data. Scientific Data 2021, 8, 217.
8. Knoop, F.; Purcell, T. A. R.; Scheffler, M.; Carbogno, C, Anharmonicity Measure for Materials. Phys. Rev. Mater. 2020, 4, 083809.
9. Knoop, F.; Purcell, T. A. R.; Scheffler, M.; Carbogno, C., FHI-vibes: Ab Initio Vibrational Simulations. J. Open Source Softw. 2020, 5, 2601.
10. Lenz, M.-O.; Purcell, T. A. R.; Hicks, D.; Curtarolo, S.; Scheffler, M.; Carbogno, C., Parametrically constrained geometry relaxations for high-throughput materials science. npj Comput. Mater. 2019, 5, 123.
11. Purcell, T. A. R.; Sukharev, M.; Seideman, T. Modeling Optical Coupling of Plasmons and Inhomogeneously Broadened Emitters. J. Chem. Phys. 2019, 150, 124112.
12. Purcell, T. A. R.; Seideman, T. Modeling the Chiral Imprinting Response of Oriented Dipole Moments on Metal Nanostructures. ACS Phtonics. 2018, 5, 4801.
13. Purcell, T. A. R.; Yochelis, S.; Paltiel, Y.; Seideman, T. Determining the Molecular Dipole Orientation on Nanoplasmonic Structures. J. Phys. Chem. C. 2018, 122, 16901.
14. Purcell, T. A. R.; Galanty, M.; Yochelis, S.; Paltiel, Y.; Seideman, T. Coupling Quantum Emitters to Random 2D Nanoplasmonic Structures. J. Phys. Chem. C. 2016, 120, 2183.
15. Getmanenko, Y. A; Purcell, T. A.; Hwang, D. K. ; Kippelen, B.; Marder, S. R. 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. J. Org. Chem. 2012, 77, 10931.