Publications 2020 of the
Emeritus Group Prof. Scheffler

2022 | 2021 | 2020 | 2019

Journal Article (19)

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
Bartel, C.J., J.M. Clary, C.A. Sutton, D. Vigil-Fowler, B.R. Goldsmith, A.M. Holder and C.B. Musgrave: Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing. Journal of the American Chemical Society 142 (11), 5135–5145 (2020).
Journal Article
Cao, G., R. Ouyang, L.M. Ghiringhelli, M. Scheffler, H. Liu, C. Carbogno and Z. Zhang: Artificial intelligence for high-throughput discovery of topological insulators: The example of alloyed tetradymites. Physical Review Materials 4 (3), 034204 (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
Jacobs, M., J. Krumland, A.M. Valencia, H. Wang, M. Rossi and C. Cocchi: Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface. Advances in Physics: X 5 (1), 1749883 (2020).
Journal Article
Janke, S.M., M. Rossi, S.V. Levchenko, S. Kokott, M. Scheffler and V. Blum: Pentacene and Tetracene Molecules and Films on H/Si(111): Level Alignment from Hybrid Density Functional Theory. Electronic Structure 2 (3), 035002 (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
Li, M., Y. Luo, X. Hu, G. Cai, Z.-K. Han, Z. Du and J. Cui: Synergistic Regulation of Phonon and Electronic Properties to Improve the Thermoelectric Performance of Chalcogenide CuIn1−xGaxTe2:yInTe (x = 0–0.3) with In Situ Formed Nanoscale Phase InTe. Advanced Electronic Materials 6 (2), 1901141 (2020).
Journal Article
Litman, Y., J. Behler and M. Rossi: Temperature dependence of the vibrational spectrum of porphycene: a qualitative failure of classical-nuclei molecular dynamics. Faraday Discussions 221, 526–546 (2020).
Journal Article
Litman, Y. and M. Rossi: Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions. Physical Review Letters 125 (21), 216001 (2020).
Journal Article
Oliveira, M.J.T., N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A.M. Elena, A. Garcia, V.M. Garcia-Suarez, L. Genovese, W.P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A.H. Larsen, A. Lazzaro, I.V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Lüders, M.A.L. Marques, J. Minar, S. Mohr, A.A. Mostofi, A. O'Cais, M.C. Payne, T. Ruh, D.G.A. Smith, J.M. Soler, D.A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent and V.W.-zhe Yu: The CECAM electronic structure library and the modular software development paradigm. The Journal of Chemical Physics 153 (2), 024117 (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. 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).
Journal Article
Trunschke, A., C. Draxl, R. Schlögl and M. Scheffler: Digitale Katalyse. Jahrbuch / Max-Planck-Gesellschaft 2019, 11659628 (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).
Journal Article
Zhong, J.Q., Z.-K. Han, K. Werner, X.Y. Li, Y. Gao, S.K. Shaikhutdinov and H.-J. Freund: Water‐Assisted Homolytic Dissociation of Propyne on a Reduced Ceria Surface. Angewandte Chemie International Edition 59 (15), 6150–6154 (2020).

Book Chapter (3)

2020
Book Chapter
Bungartz, H.-J., C. Carbogno, M. Galgon, T. Huckle, S. Köcher, H.-H. Kowalski, P. Kus, B. Lang, H. Lederer, V. Manin, A. Marek, K. Reuter, M. Rippl, M. Scheffler and C. Scheurer: ELPA: A parallel solver for the generalized eigenvalue problem. In: Parallel Computing: Technology Trends. (Advances in Parallel Computing). IOS Press, Amsterdam, 647–668 (2020).
Book Chapter
Draxl, C. and M. Scheffler: Big-Data-Driven Materials Science and its FAIR Data Infrastructure. In: Handbook of Materials Modeling. (Eds.): <span style="font-style: normal; font-weight: normal"><span class='author_name'>W. Andreoni</span></span> and <span style="font-style: normal; font-weight: normal"><span class='author_name'>S. Yip</span></span> Springer, Cham, 49–73 (2020).
Book Chapter
Sauceda, H.E., S. Chmiela, I. Poltavsky, K.-R. Müller and A. Tkatchenko: Construction of Machine Learned Force Fields with Quantum Chemical Accuracy: Applications and Chemical Insights. In: Machine Learning Meets Quantum Physics. (Eds.): <span style="font-style: normal; font-weight: normal"><span class='author_name'>K.T. Schütt</span></span> <span style="font-style: normal; font-weight: normal"><span class='author_name'>S. Chmiela</span></span> <span style="font-style: normal; font-weight: normal"><span class='author_name'>O.A. von Lilienfeld</span></span> <span style="font-style: normal; font-weight: normal"><span class='author_name'>A. Tkatchenko</span></span> <span style="font-style: normal; font-weight: normal"><span class='author_name'>K. Tsuda</span></span> and <span style="font-style: normal; font-weight: normal"><span class='author_name'>K.-R. Müller</span></span> (Lecture Notes in Physics, Vol. 968). Springer, Cham, 277–307 (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 (2)

2020
Thesis - PhD
Litman, Y. and M. Rossi: Tunneling and Zero-Point Energy Effects in Multidimensional Hydrogen Transfer Reactions: From Gas Phase to Adsorption on Metal Surfaces. Freie Universität Berlin
Thesis - PhD
Zhou, Y.: Surface Phase Diagrams Including Anharmonic Effects via a Replica-Exchange Grand-Canonical Method. Technische Universität Berlin
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