Publikationen von Matthias Scheffler

Sugathan Nair, A., L. Foppa und M. Scheffler: Materials-Discovery Workflows Guided by Symbolic Regression: Identifying Acid-Stable Oxides for Electrocatalysis., im Druck.

Boley, M., F. Luong, S. Teshuva, D.F. Schmidt, L. Foppa und M. Scheffler: From Prediction to Action: The Critical Role of Proper Performance Estimation for Machine-Learning-Driven Materials Discovery., im Druck.

Foppa, L. und M. Scheffler: Towards a Multi-Objective Optimization of Subgroups for the Discovery of Materials with Exceptional Performance., im Druck.

Lu, S., L.M. Ghiringhelli, C. Carbogno, J. Wang und M. Scheffler: On the Uncertainty Estimates of Equivariant-Neural-Network-Ensembles Interatomic Potentials., im Druck.

Speckhard, D., C. Carbogno, L.M. Ghiringhelli, S. Lubeck, M. Scheffler und C. Draxl: Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models., im Druck.

Boley, M. und M. Scheffler: Learning Rules for Materials Properties and Functions., im Druck.

Kloppenburg, J., L. Nemec, B. Lange, M. Scheffler und V. Blum: The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search., im Druck.

Mazheika, A., Y. Wang, R. Valero, L.M. Ghiringhelli, F. Vines, F. Illas, S.V. Levchenko und M. Scheffler: Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces., im Druck.

Acosta, C.M., R. Ouyang, A. Fazzio, M. Scheffler, L.M. Ghiringhelli und C. Carbogno: Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing., im Druck.

Ghiringhelli, L.M., C. Carbogno, S.V. Levchenko, F.R. Mohamed, G. Huhs, M. Lüders, M. Oliveira und M. Scheffler: Towards a Common Format for Computational Materials Science Data. (131), 1–16 (2016).

Nieminen, R.M., S. Bonella, L. Drury, M. Scheffler und E. Molinari: Three European Centers of Excellence in Computational Science. (133), 1–13 (2016).

Scheffler, M. und W.-D. Schneider: Focus on Advances in Surface and Interface Science. New Journal of Physics 9 (2007).

Ghiringhelli, L.M., C. Baldauf, T. Bereau, S. Brockhauser, C. Carbogno, J. Chamanara, S. Cozzini, S. Curtarolo, C. Draxl, S. Dwaraknath, Á. Fekete, J. Kermode, C.T. Koch, M. Kühbach, A.N. Ladines, P. Lambrix, M.-O.L. Himmer, S.V. Levchenko, M. Oliveira, A. Michalchuk, R. Miller, B. Onat, P. Pavone, G. Pizzi, B. Regler, G.-M. Rignanese, J. Schaarschmidt, M. Scheidgen, A. Schneidewind, T. Sheveleva, C. Su, D. Usvyat, O. Valsson, C. Wöll und M. Scheffler: Shared Metadata for Data-Centric Materials Science. Scientific Data 10, 626 (2023).