Publications of Luca M. Ghiringhelli

Journal Article (60)

2020
Journal Article
Sutton, C.A., M. Boley, L.M. Ghiringhelli, M. Rupp, J. Vreeken and M. Scheffler: Identifying domains of applicability of machine learning models for materials science. Nature Communications 11, 4428 (2020).
Journal Article
Trunschke, A., G. Bellini, M. Boniface, S. Carey, J. Dong, E. Erdem, L. Foppa, W. Frandsen, M. Geske, L.M. Ghiringhelli, F. Girgsdies, R. Hanna, M. Hashagen, M. Hävecker, G. Huff, A. Knop-Gericke, G. Koch, P. Kraus, J. Kröhnert, P. Kube, S. Lohr, T. Lunkenbein, L. Masliuk, R. Naumann d’Alnoncourt, T. Omojola, C. Pratsch, S. Richter, C. Rohner, F. Rosowski, F. Rüther, M. Scheffler, R. Schlögl, A. Tarasov, D. Teschner, O. Timpe, P. Trunschke, Y. Wang and S. Wrabetz: Towards Experimental Handbooks in Catalysis. Topics in Catalysis 63 (19-20), 1683–1699 (2020).
Journal Article
Wouters, C., C.A. Sutton, L.M. Ghiringhelli, T. Markut, R. Schewski, A. Hassa, H. Von Wenckstern, M. Grundmann, M. Scheffler and M. Albrecht: Investigating the ranges of (meta)stable phase formation in (InxGa1−x)2O3: Impact of the cation coordination. Physical Review Materials 4 (12), 125001 (2020).
2019
Journal Article
Bartel, C.J., C.A. Sutton, B.R. Goldsmith, R. Ouyang, C.B. Musgrave, L.M. Ghiringhelli and M. Scheffler: New tolerance factor to predict the stability of perovskite oxides and halides. Science Advances 5 (2), eaav0693 (2019).
Journal Article
Belviso, F., V.E.P. Claerbout, A. Comas-Vives, N.S. Dalal, F.-R. Fan, A. Filippetti, V. Fiorentini, L. Foppa, C. Franchini, B. Geisler, L.M. Ghiringhelli, A. Groß, S. Hu, J. Íñiguez, S.K. Kauwe, J.L. Musfeldt, P. Nicolini, R. Pentcheva, T. Polcar, W. Ren, F. Ricci, F. Ricci, H.S. Sen, J.M. Skelton, T.D. Sparks, A. Stroppa, A. Urru, M. Vandichel, P. Vavassori, H. Wu, K. Yang, H.J. Zhao, D. Puggioni, R. Cortese and A. Cammarata: Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications. Inorganic Chemistry 58 (22), 14939–14980 (2019).
Journal Article
Goldsmith, B., J. Florian, J.-X. Liu, P. Grüne, J.T. Lyon, D.M. Rayner, A. Fielicke, M. Scheffler and L.M. Ghiringhelli: 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).
Journal Article
Guedes-Sobrinho, D., W. Wang, I.P. Hamilton, J.L.F. Da Silva and L.M. Ghiringhelli: (Meta-)stability and Core–Shell Dynamics of Gold Nanoclusters at Finite Temperature. The Journal of Physical Chemistry Letters 10, 685–692 (2019).
Journal Article
Ouyang, R., E. Ahmetcik, C. Carbogno, M. Scheffler and L.M. Ghiringhelli: Simultaneous learning of several materials properties from incomplete databases with multi-task SISSO. JPhys Materials 2 (2), 024002 (2019).
Journal Article
Sutton, C.A., L.M. Ghiringhelli, T. Yamamoto, Y. Lysogorskiy, L. Blumenthal, T. Hammerschmidt, J.R. Golebiowski, X. Liu, A. Ziletti and M. Scheffler: Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials 5, 111 (2019).
Journal Article
Zhang, I.Y., A.J. Logsdail, X. Ren, S.V. Levchenko, L.M. Ghiringhelli and M. Scheffler: 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).
Journal Article
Zhou, Y., M. Scheffler and L.M. Ghiringhelli: Determining surface phase diagrams including anharmonic effects. Physical Review B 100 (17), 174106 (2019).
2018
Journal Article
Curtis, F., X. Li, T. Rose, Á. Vázquez-Mayagoitia, S. Bhattacharya, L.M. Ghiringhelli and N. Marom: GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction. Journal of Chemical Theory and Computation 14 (4), 2246–2264 (2018).
Journal Article
Ouyang, R., S. Curtarolo, E. Ahmetcik, M. Scheffler and L.M. Ghiringhelli: 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).
Journal Article
Saini, S., D. Sarker, P. Basera, S.V. Levchenko, L.M. Ghiringhelli and S. Bhattacharya: 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), 16788–16794 (2018).
Journal Article
Ziletti, A., D. Kumar, M. Scheffler and L.M. Ghiringhelli: Insightful classification of crystal structures using deep learning. Nature Communications 9, 2775 (2018).
2017
Journal Article
Bhattacharya, S., D. Berger, K. Reuter, L.M. Ghiringhelli and S.V. Levchenko: Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces. Physical Review Materials 01 (07), 071601 (2017).
Journal Article
Boley, M., B. Goldsmith, L.M. Ghiringhelli and J. Vreeken: Identifying Consistent Statements about Numerical Data with Dispersion-Corrected Subgroup Discovery. Data Mining and Knowledge Discovery 31 (5), 1391–1418 (2017).
Journal Article
Ghiringhelli, L.M., C. Carbogno, S.V. Levchenko, F.R. Mohamed, G. Huhs, M. Lüders, M. Oliveira and M. Scheffler: Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats. npj Computational Materials 3, 46 (2017).
Journal Article
Ghiringhelli, L.M., J. Vybiral, E. Ahmetcik, R. Ouyang, S.V. Levchenko, C. Draxl and M. Scheffler: Learning physical descriptors for materials science by compressed sensing. New Journal of Physics 19 (2), 023017 (2017).
Journal Article
Goldsmith, B., M. Boley, J. Vreeken, M. Scheffler and L.M. Ghiringhelli: Uncovering structure-property relationships of materials by subgroup discovery. New Journal of Physics 19 (1), 013031 (2017).
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