Publications of Luca M. Ghiringhelli

Journal Article

L. Sbailò, Á. Fekete, L.M. Ghiringhelli and M. Scheffler: The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding. npj Computational Materials 8, 250 (2022).

MPG.PuRe

Journal Article

B. Regler, M. Scheffler and L.M. Ghiringhelli: TCMI: a non-parametric mutual-dependence estimator for multivariate continuous distributions. Data Mining and Knowledge Discovery (5), 1815–1864 (2022).

MPG.PuRe

Journal Article

H.J. Kulik, T. Hammerschmidt, J. Schmidt, S. Botti, M.A.L. Marques, M. Boley, M. Scheffler, M. Todorović, P. Rinke, C. Oses, A. Smolyanyuk, S. Curtarolo, A. Tkatchenko, A.P. Bartók, S. Manzhos, M. Ihara, T. Carrington, J. Behler, O. Isayev, M. Veit, A. Grisafi, J. Nigam, M. Ceriotti, K.T. Schütt, J. Westermayr, M. Gastegger, R.J. Maurer, B. Kalita, K. Burke, R. Nagai, R. Akashi, O. Sugino, J. Hermann, F. Noé, S. Pilati, C. Draxl, M. Kuban, S. Rigamonti, M. Scheidgen, M. Esters, D. Hicks, C. Toher, P.V. Balachandran, I. Tamblyn, S. Whitelam, C. Bellinger and L.M. Ghiringhelli: Roadmap on Machine learning in electronic structure. Electronic Structure 4 (2), 023004 (2022).

MPG.PuRe

Journal Article

L. Foppa, T. Purcell, S.V. Levchenko, M. Scheffler and L.M. Ghiringhelli: Hierarchical Symbolic Regression for Identifying Key Physical Parameters Correlated with Bulk Properties of Perovskites. Physical Review Letters 129 (5), 0545301 (2022).

MPG.PuRe

Journal Article

Y. Zhou, C. Zhu, M. Scheffler and L.M. Ghiringhelli: Ab Initio Approach for Thermodynamic Surface Phases with Full Consideration of Anharmonic Effects: The Example of Hydrogen at Si(100). Physical Review Letters 128 (24), 246101 (2022).

MPG.PuRe

Journal Article

C. Carbogno, K.S. Thygesen, B. Bieniek, C. Draxl, L.M. Ghiringhelli, A. Gulans, O.T. Hofmann, K.W. Jacobsen, S. Lubeck, J.J. Mortensen, M. Strange, E. Wruss and M. Scheffler: Numerical quality control for DFT-based materials databases. npj Computational Materials 8, 69 (2022).

MPG.PuRe

Journal Article

X. Liu, X. Wang, S. Gao, V. Chang, R. Tom, M. Yu, L.M. Ghiringhelli and N. Marom: Finding predictive models for singlet fission by machine learning. npj Computational Materials 8, 70 (2022).

MPG.PuRe

Journal Article

T. Purcell, M. Scheffler, C. Carbogno and L.M. Ghiringhelli: SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparisifying Operator Approach. The Journal of Open Source Software 7 (71), 3960 (2022).

MPG.PuRe

Journal Article

L. Foppa, C.A. Sutton, L.M. Ghiringhelli, S. De, P. Löser, S.A. Schunk, A. Schäfer and M. Scheffler: Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis 12 (4), 2233–2232 (2022).

MPG.PuRe

Journal Article

L. Foppa and L.M. Ghiringhelli: Identifying Outstanding Transition‑Metal‑Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery. Topics in Catalysis 65 (1-4), 196–206 (2022).

MPG.PuRe

Journal Article

L. Foppa and L.M. Ghiringhelli: Correction to: Identifying Outstanding Transition-Metal-Alloy Heterogeneous Catalysts for the Oxygen Reduction and Evolution Reactions via Subgroup Discovery. Topics in Catalysis 65 (1-4), 207–207 (2022).

MPG.PuRe

Journal Article

A. Mazheika, Y. Wang, R. Valero, F. Viñes, F. Illas, L.M. Ghiringhelli, S.V. Levchenko and M. Scheffler: Artificial-intelligence-driven discovery of catalyst genes with application to CO₂ activation on semiconductor oxides. Nature Communications 13, 419 (2022).

MPG.PuRe

Journal Article

L. Foppa, L.M. Ghiringhelli, F. Girgsdies, M. Hashagen, P. Kube, M. Hävecker, S. Carey, A. Tarasov, P. Kraus, F. Rosowski, R. Schlögl, A. Trunschke and M. Scheffler: Materials genes of heterogeneous catalysis from clean experiments and artificial intelligence. MRS Bulletin 46 (11), 1016–1026 (2021).

MPG.PuRe

Journal Article

A. Leitherer, A. Ziletti and L.M. Ghiringhelli: Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning. Nature Communications 12 (1), 6234 (2021).

MPG.PuRe

Journal Article

L. Talirz, L.M. Ghiringhelli and B. Smit: Trends in Atomistic Simulation Software Usage [Articlev1.0]. Living Journal of Computational Molecular Science 3 (1), 1–12 (2021).

MPG.PuRe

Journal Article

A. Dutta, J. Vreeken, L.M. Ghiringhelli and T. Bereau: 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).

MPG.PuRe

Journal Article

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

MPG.PuRe

Journal Article

C. Wouters, 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 (In_xGa_1−x)₂O₃: Impact of the cation coordination. Physical Review Materials 4 (12), 125001 (2020).

MPG.PuRe

Journal Article

A. Trunschke, 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).

MPG.PuRe