Publications of Luca M. Ghiringhelli

Dutta, A.; Vreeken, J.; Ghiringhelli, L. M.; Bereau, T.: Publisher's Note: "Data-driven equation for drug-membrane permeability across drugs and membranes" [J. J. chem. Phys. 154, 244114 (2021)]. The Journal of Chemical Physics 155 (3), 039901 (2021)

Dutta, A.; Vreeken, J.; Ghiringhelli, L. M.; Bereau, T.: Data-driven equation for drug-membrane permeability across drugs and membranes. The Journal of Chemical Physics 154 (24), 244114 (2021)

Dutta, A.; Vreeken, J.; Ghiringhelli, L. M.; Bereau, T.; Bereau, T.: Data-driven equation for drug–membrane permeability across drugs and membranes. The Journal of Chemical Physics 154 (24), 244114 (2021)

Wouters, C.; Sutton, C. A.; Ghiringhelli, L. M.; Markut, T.; Schewski, R.; Hassa, A.; Von Wenckstern, H.; Grundmann, M.; Scheffler, M.; Albrecht, M.: Investigating the ranges of (meta)stable phase formation in (In_xGa_1−x)₂O₃: Impact of the cation coordination. Physical Review Materials 4 (12), 125001 (2020)

Trunschke, A.; Bellini, G.; Boniface, M.; Carey, S.; Dong, J.; Erdem, E.; Foppa, L.; Frandsen, W.; Geske, M.; Ghiringhelli, L. M. et al.; Girgsdies, F.; Hanna, R.; Hashagen, M.; Hävecker, M.; Huff, G.; Knop-Gericke, A.; Koch, G.; Kraus, P.; Kröhnert, J.; Kube, P.; Lohr, S.; Lunkenbein, T.; Masliuk, L.; Naumann d’Alnoncourt, R.; Omojola, T.; Pratsch, C.; Richter, S.; Rohner, C.; Rosowski, F.; Rüther, F.; Scheffler, M.; Schlögl, R.; Tarasov, A.; Teschner, D.; Timpe, O.; Trunschke, P.; Wang, Y.; Wrabetz, S.: Towards Experimental Handbooks in Catalysis. Topics in Catalysis 63 (19-20), pp. 1683 - 1699 (2020)

Sutton, C. A.; Boley, M.; Ghiringhelli, L. M.; Rupp, M.; Vreeken, J.; Scheffler, M.: Identifying domains of applicability of machine learning models for materials science. Nature Communications 11, 4428 (2020)

Cao, G.; Ouyang, R.; Ghiringhelli, L. M.; Scheffler, M.; Liu, H.; Carbogno, C.; Zhang, Z.: Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials 4 (3), 034204 (2020)

Belviso, F.; Claerbout, V. E. P.; Comas-Vives, A.; Dalal, N. S.; Fan, F.-R.; Filippetti, A.; Fiorentini, V.; Foppa, L.; Franchini, C.; Geisler, B. et al.; Ghiringhelli, L. M.; Groß, A.; Hu, S.; Íñiguez, J.; Kauwe, S. K.; Musfeldt, J. L.; Nicolini, P.; Pentcheva, R.; Polcar, T.; Ren, W.; Ricci, F.; Ricci, F.; Sen, H. S.; Skelton, J. M.; Sparks, T. D.; Stroppa, A.; Urru, A.; Vandichel, M.; Vavassori, P.; Wu, H.; Yang, K.; Zhao, H. J.; Puggioni, D.; Cortese, R.; Cammarata, A.: Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications. Inorganic Chemistry 58 (22), pp. 14939 - 14980 (2019)

Sutton, C. A.; Ghiringhelli, L. M.; Yamamoto, T.; Lysogorskiy, Y.; Blumenthal, L.; Hammerschmidt, T.; Golebiowski, J. R.; Liu, X.; Ziletti, A.; Scheffler, M.: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019)

Zhou, Y.; Scheffler, M.; Ghiringhelli, L. M.: Determining surface phase diagrams including anharmonic effects. Physical Review B 100 (17), 174106 (2019)

Ouyang, R.; Ahmetcik, E.; Carbogno, C.; Scheffler, M.; Ghiringhelli, L. M.: Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO. JPhys Materials 2 (2), 024002 (2019)

Bartel, C. J.; Sutton, C. A.; Goldsmith, B. R.; Ouyang, R.; Musgrave, C. B.; Ghiringhelli, L. M.; Scheffler, M.: New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances 5 (2), eaav0693 (2019)

Guedes-Sobrinho, D.; Wang, W.; Hamilton, I. P.; Da Silva, J. L. F.; Ghiringhelli, L. M.: (Meta-)stability and Core–Shell Dynamics of Gold Nanoclusters at Finite Temperature. The Journal of Physical Chemistry Letters 10, pp. 685 - 692 (2019)

Zhang, I. Y.; Logsdail, A. J.; Ren, X.; Levchenko, S. V.; Ghiringhelli, L. M.; Scheffler, M.: Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations. New Journal of Physics 21 (1), 013025 (2019)

Goldsmith, B.; Florian, J.; Liu, J.-X.; Grüne, P.; Lyon, J. T.; Rayner, D. M.; Fielicke, A.; Scheffler, M.; Ghiringhelli, L. M.: Two-to-three dimensional transition in neutral gold clusters: The crucial role of van der Waals interactions and temperature. Physical Review Materials 3 (1), 016002 (2019)

Ouyang, R.; Curtarolo, S.; Ahmetcik, E.; Scheffler, M.; Ghiringhelli, L. M.: SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates. Physical Review Materials 2 (08), 083802 (2018)

Saini, S.; Sarker, D.; Basera, P.; Levchenko, S. V.; Ghiringhelli, L. M.; Bhattacharya, S.: Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures. The Journal of Physical Chemistry C 122 (29), pp. 16788 - 16794 (2018)

Ziletti, A.; Kumar, D.; Scheffler, M.; Ghiringhelli, L. M.: Insightful classification of crystal structures using deep learning. Nature Communications 9, 2775 (2018)

Curtis, F.; Li, X.; Rose, T.; Vázquez-Mayagoitia, Á.; Bhattacharya, S.; Ghiringhelli, L. M.; Marom, N.: GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction. Journal of Chemical Theory and Computation 14 (4), pp. 2246 - 2264 (2018)

Bhattacharya, S.; Berger, D.; Reuter, K.; Ghiringhelli, L. M.; Levchenko, S. V.: Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces. Physical Review Materials 01 (07), 071601 (2017)