Publications 2020 of the

Emeritus Group NOMAD

2022 | 2021 | 2020 | 2019

Journal Article (9)

2020
Journal Article
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).
Journal Article
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).
Journal Article
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).
Journal Article
Knoop, F., T. Purcell, M. Scheffler and C. Carbogno: Anharmonicity measure for materials. Physical Review Materials 4 (8), 083809 (2020).
Journal Article
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).
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.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).
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).
Journal Article
Zacharias, M., M. Scheffler and C. Carbogno: Fully anharmonic nonperturbative theory of vibronically renormalized electronic band structures. Physical Review B 102 (4), 045126 (2020).

Conference Paper (1)

2020
Conference Paper
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).

Thesis - PhD (1)

2020
Thesis - PhD
Zhou, Y.: Surface Phase Diagrams Including Anharmonic Effects via a Replica-Exchange Grand-Canonical Method. Technische Universität Berlin
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