Publications in 2020


  1. K.S. Amin , 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);
    Reprint download: pdf
  2. C.J. Bartel, J.M. Clary, C. 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. J. Am. Chem. Soc. 142, 5135-5145 (2020);
    Reprint download: pdf
  3. H.-J. Bungartz, 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 (pp. 647-668). Amsterdam: IOS Press. (2020); https//
    Preprint download: pdf
  4. G. Cao, 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. Phys. Rev. Mater. 4, 034204 (2020);
    Reprint download: pdf, Arxiv
  5. C. Draxl and M. Scheffler,
    Big-Data-Driven Materials Science and its FAIR Data Infrastructure. Plenary Chapter in Handbook of Materials Modeling (eds. S. Yip and W. Andreoni), Springer (2020);
    Reprint download: (password: Fritz-Haber): pdf1 or from pdf2
  6. A. Dutta, J. Vreeken, L. M. Ghiringhelli, and T. Bereau,
    Data-driven equation for drug-membrane permeability across drugs and membranes. J. Chem. Phys. 154, 244114 (2021);
    Reprint download: pdf
  7. Q. Fu, 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 (2020);
    Reprint download: pdf
  8. C. Helbig, A.M. Bradshaw, A. Thorenz and A. Tuma,
    Supply Risk Considerations for the Elements in Nickel-Based Superalloys. Resources 9 (9), 106 (2020);
    Reprint download: pdf
  9. M. Jacobs, 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);
    Reprint download: pdf
  10. S.M. Janke, 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. Accepted in Electron. Struct. (June 11, 2020);
    Preprint download: pdf
  11. F. Knoop, T.A.R. Purcell, M. Scheffler, and C. Carbogno,
    Anharmonicity Measure for Materials. Phys. Rev. Materials 4, 083809 (2020);
    Reprint download: pdf, Arxiv
  12. F. Knoop, T.A.R. Purcell, M. Scheffler, and C. Carbogno,
    FHI-vibes: Ab Initio Vibrational Simulations. J. Open Source Softw. 52, 2601 (2020);
    Reprint download: pdf
  13. S. Kokott, I. Hurtado, C. Vorwerk, C. Draxl, V. Blum, and M. Scheffler,
    GIMS: Graphical Interface for Materials Simulations. J. Open Source Softw. 6 (57), 2767 (2021);
    Reprint download: pdf
  14. M.F. Langer, A. Goeßmann, and M. Rupp,
    Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning. npj Computational Materials 8 (41), (2022).
    Reprint download: pdf, DOI:
  15. M.Li, 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);
    Reprint download: pdf
  16. Y. Litman and M. Rossi,
    Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions. Physical Review Letters 125 (21), 216001 (2020)
    Reprint download: pdf
  17. Y. Litman, 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);
    Reprint download: pdf
  18. A. Mazheika, Y. Wang, R. Valero, L.M. Ghiringhelli, F. Viñes, F. Illas, S. V. Levchenko, and M. Scheffler,
    Artificial-intelligence-driven discovery of catalyst genes with application to CO2 activation on semiconductor oxides. Nat. Commun.13, 419 (2022);
    Reprint download: pdf
  19. M.J.T. Oliveira, 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. Yu,
    The CECAM electronic structure library and the modular software development paradigm. The Journal of Chemical Physics 153 (2), 024117 (2020);
    Reprint download: pdf
  20. X. Ren, F. Merz, H. Jiang, Y. Yao, M. Rampp, H. Lederer, V. Blum, and M. Scheffler,
    All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: algorithm and benchmarks. Phys. Rev. Materials 5, 013807 (2021);
    Reprint download: pdf
  21. H.E.Sauceda, 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.): K.T. Schütt, S. Chmiela, O.A. von Lilienfeld, A. Tkatchenko, K. Tsuda, and K.-R. Müller. (Lecture Notes in Physics, Vol. 968). Springer, Cham, 277–307 (2020). ISBN 978-3-030-40245-7;
    Reprint download: pdf
  22. H. Seiler, 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). ISBN 978-1-943580-83-5;
    Reprint download: pdf
  23. C. Sutton, M. Boley, L.M. Ghiringhelli, M. Rupp, J. Vreeken, and M. Scheffler,
    Identifying domains of applicability of machine learning models for materials science. Nat. Commun. 11, 4428 (2020);
    Reprint download: pdf
  24. A. Trunschke, C. Draxl, R. Schlögl and M. Scheffler,
    Digitale Katalyse. Jahrbuch Jahrbuch / Max-Planck-Gesellschaft 2019 , 11659628 (2020).
    Reprint download:
  25. A. Trunschke, G. Bellini, M. Boniface, S. J. 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, Ch. 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, 1683 (2020);
    Reprint download: pdf
  26. H. Wang, S.V. Levchenko, T. Schultz, N. Koch, M. Scheffler, and M. Rossi,
    Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H-Si(111). Adv. Mater.5, 1800891 (2019);
    Reprint download: pdf
  27. C. Wouters, C. Sutton, L. M. Ghiringhelli, T. Markurt, 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. Phys. Rev. Materials 4, 125001 (2020);
    Reprint download: pdf,
  28. M. Zacharias, M. Scheffler, and C. Carbogno,
    Fully Anharmonic, Non-Perturbative Theory of Vibronically Renormalized Electronic Band Structures. Phys. Rev. B 102, 045126 (2020);
    Reprint download: pdf
  29. J. Zhong, Z.-K. Han, K. Werner, X. 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 , 6150 (2020);
    Reprint download: pdf

Ph.D. Thesis

  1. Y. Litman,
    Tunneling and Zero-Point Energy Effects in Multidimensional Hydrogen Transfer Reactions: From Gas Phase to Adsorption on Metal Surfaces. FU Berlin, 2020;
    Reprint download: pdf
  2. Y. Zhou,
    Surface Phase Diagrams Including Anharmonic Effects via a Replica-Exchange Grand-Canonical Method. TU Berlin, 2020;
    Reprint download: pdf


Page last modified on November 16, 2022, at 11:49 AM CET