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Ghiringhelli, L. M.: Interpretability of machine-learning models in physical sciences. (2021)

Boley, M.; Scheffler, M.: Learning Rules for Materials Properties and Functions. (2021)

Xian, R. P.; Ernstorfer, R.; Pelz, P. M.: Scalable multicomponent spectral analysis for high-throughput data annotation. (2021)

Hermann, K.: Structure and Morphology of Crystalline Metal Nanoparticles: Polyhedral Cubic Particles. (2021)

Ciuciulkaite, A.; Gückstock, O.; Ravensburg, A.; Pohlit, M.; Warnatz, T.; Kampfrath, T.; Schmidt, G.; Papaioannou, E. T.; Kapaklis, V.: Enhanced THz emission from spintronic Fe/Pt emitters through crystal growth optimization. (2020)

Mazheika, A.; Wang, Y.; Valero, R.; Ghiringhelli, L. M.; Vines, F.; Illas, F.; Levchenko, S. V.; Scheffler, M.: Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces. (2019)

Kloppenburg, J.; Nemec, L.; Lange, B.; Scheffler, M.; Blum, V.: The (3×3)-SiC-(¯1¯1¯1) Reconstruction: Atomic Structure of the Graphene Precursor Surface from a Large-Scale First-Principles Structure Search. (2019)

Schumann, T.; Meyer, N.; Mussler, G.; Kampmeier, J.; Grützmacher, D.; Schmoranzerova, E.; Braun, L.; Kampfrath, T.; Walowski, J.; Münzenberg, M.: Observation of spin Nernst photocurrents in topological insulators. (2018)

Schneider, M.; Baldauf, C.: Relative energetics of acetyl-histidine protomers with and without Zn²⁺ and a benchmark of energy methods. (2018)

Mortazavi, M.; Soon, E.; Medhekar, N. V.: First Principles Insights into Amorphous Mg₂Sn Alloy Anode for Mg-ion Batteries. (2018)

Acosta, C. M.; Ouyang, R.; Fazzio, A.; Scheffler, M.; Ghiringhelli, L. M.; Carbogno, C.: Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing. (2018)

Kampfrath, T.; Wolf, M.; Sajadi, M.: Anharmonic Coupling between Intermolecular Motions of Water Revealed by Terahertz Kerr Effect. (2017)

Nieminen, R. M.; Bonella, S.; Drury, L.; Scheffler, M.; Molinari, E.: Three European Centers of Excellence in Computational Science. Psi-k Scientific Highlight Of The Month (133) pp. 1 - 13 (2016), 13 pp.

Ghiringhelli, L. M.; Carbogno, C.; Levchenko, S. V.; Mohamed, F. R.; Huhs, G.; Lüders, M.; Oliveira, M.; Scheffler, M.: Towards a Common Format for Computational Materials Science Data. Psi-k Scientific Highlight Of The Month (131) pp. 1 - 16 (2016), 16 pp.

Aganoglu, R.; Lemeshko, M. P.; Friedrich, B.; González-Férez, R.; Koch, C. P.: Controlling a diatomic shape resonance with non-resonant light. (2011)

König, C.; Krewald, V.; Roemelt, M.; Rossi, M. (Eds.): Special Issue: Germany’s Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL (Special issue). International Journal of Quantum Chemistry 121, (3) (2021)

Knop-Gericke, A. (Ed.): Beyond Near Ambient Pressure X-ray Photoelectron Spectroscopy (Special issue). Topics in Catalysis 61, (20) (2018), 163 pp.

Asmis, K. R.; Fielicke, A. (Eds.): Size-Selected Clusters as Model Systems for Catalysis (Special issue). Topics in Catalysis 61, (1-2) (2018), 141 pp.

Lee, J.; Schlögl, R. (Eds.): Surface Analysis and Dynamics (SAND) (Special issue). Catalysis Today 260 (2016), 164 pp.

Preface: Carbon for Catalysis: CarboCat-III Symposium, Germany, 2008 (Special issue). Catalysis Today 150, (1-2) (2010)