Publications 2020 of the

Amin, K.S., X. Hu, D.R. Salahub, C. Baldauf, C. Lim and S. Noskov: Benchmarking polarizable and non-polarizable force fields for Ca²⁺–peptides against a comprehensive QM dataset. The Journal of Chemical Physics 153 (14), 144102 (2020).

Fu, Q., F. Wu, B. Wang, Y. Bu and C. Draxl: Spatial Confinement as an Effective Strategy for Improving the Catalytic Selectivity in Acetylene Hydrogenation. ACS Applied Materials and Interfaces 12 (35), 39352–39361 (2020).

Helbig, C., A.M. Bradshaw, A. Thorenz and A. Tuma: Supply Risk Considerations for the Elements in Nickel-Based Superalloys. Resources 9 (9), 106 (2020).

Knoop, F., T. Purcell, M. Scheffler and C. Carbogno: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020).

Knoop, F., T. Purcell, M. Scheffler and C. Carbogno: FHI-vibes: Ab Initio Vibrational Simulations. The Journal of Open Source Software 5 (56), 2671 (2020).

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).

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.N. 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).

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

Zacharias, M., M. Scheffler and C. Carbogno: Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 102 (4), 045126 (2020).

Seiler, H., M. Krynski, D. Zahn, Y.W. Windsor, T. Vasileiadis, H. Sebastian, J. Pflaum, M. Rossi, R. Ernstorfer and H. Schwoerer: Probing atomic motions accompanying singlet exciton fission in pentacene. In: Proceedings The 22nd International Conference on Ultrafast Phenomena 2020. OSA, Washington, D.C., Th2A.5 (2020).

Zhou, Y.: Surface Phase Diagrams Including Anharmonic Effects via a Replica-Exchange Grand-Canonical Method. Technische Universität Berlin