Publications
Publications of the NOMAD Laboratory
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2020
Articles
- 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); https://doi.org/10.1063/5.0020768
Reprint download: pdf - 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); https://doi.org/10.1021/jacs.9b12440
Reprint download: pdf - 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//doi.org/10.3233/APC200095
Preprint download: pdf - 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); https://doi.org/10.1103/PhysRevMaterials.4.034204
Reprint download: pdf, Arxiv - 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); https://doi.org/10.1007/978-3-319-42913-7_104-1
Reprint download: (password: Fritz-Haber): pdf1 or from Springer.com: pdf2 - 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); https://doi.org/10.1063/5.0053931
Reprint download: pdf - 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); https://doi.org/10.1021/acsami.0c12437
Reprint download: pdf - 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); https://doi.org/10.3390/resources9090106
Reprint download: pdf - 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); https://doi.org/10.1080/23746149.2020.1749883
Reprint download: pdf - 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); https://doi.org/10.1088/2516-1075/ab9bb5
Preprint download: pdf F. Knoop, T. A. R. Purcell, M. Scheffler, and C. Carbogno,
Anharmonicity Measure for Materials. Phys. Rev. Materials 4, 083809 (2020); https://doi.org/10.1103/PhysRevMaterials.4.083809
Reprint download: pdf, ArxivF. Knoop, T. A. R. Purcell, M. Scheffler, and C. Carbogno,
FHI-vibes: Ab Initio Vibrational Simulations. J. Open Source Softw. 52, 2601 (2020); https://doi.org/10.21105/joss.02671
Reprint download: pdf- 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); https://doi.org/10.21105/joss.02767
Reprint download: pdf - 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); https://doi.org/10.1002/aelm.201901141
Reprint download: pdf Y. Litman and M. Rossi,
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions. Physical Review Letters 125 (21), 216001 (2020) https://doi.org/10.1103/PhysRevLett.125.216001
Reprint download: pdf- 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); https://doi.org/10.1039/c9fd00056a
Reprint download: pdf - Y. Litman,
Tunneling and Zero-Point Energy Effects in Multidimensional Hydrogen Transfer Reactions: From Gas Phase to Adsorption on Metal Surfaces. FU Berlin, 2020; http://dx.doi.org/10.17169/refubium-27639
Reprint download: pdf - 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); https://doi.org/10.1063/5.0012901
Reprint download: pdf - 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); https://doi.org/10.1103/PhysRevMaterials.5.013807
Reprint download: pdf - 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; https://doi.org/10.1007/978-3-030-40245-7_14
Reprint download: pdf - 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; https://doi.org/10.1364/UP.2020.Th2A.5
Reprint download: pdf 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); https://doi.org/10.1038/s41467-020-17112-9
Reprint download: pdf- A. Trunschke, C. Draxl, R. Schlögl and M. Scheffler,
Digitale Katalyse. Jahrbuch Jahrbuch / Max-Planck-Gesellschaft 2019 , 11659628 (2020).
Reprint download: mpg.de - 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); https://doi.org/10.1007/s11244-020-01380-2
Reprint download: pdf - 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); https://doi.org/10.1103/PhysRevMaterials.4.125001
Reprint download: pdf, - M. Zacharias, M. Scheffler, and C. Carbogno,
Fully Anharmonic, Non-Perturbative Theory of Vibronically Renormalized Electronic Band Structures. Phys. Rev. B 102, 045126 (2020); https://doi.org/10.1103/PhysRevB.102.045126
Reprint download: pdf - 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); https://doi.org/10.1002/anie.201914271
Reprint download: pdf - Y. Zhou,
Surface Phase Diagrams Including Anharmonic Effects via a Replica-Exchange Grand-Canonical Method. TU Berlin, 2020; https://doi.org/10.14279/depositonce-10615
Reprint download: pdf
2020
Ph.D. Thesis
- Y. Litman,
Tunneling and Zero-Point Energy Effects in Multidimensional Hydrogen Transfer Reactions: From Gas Phase to Adsorption on Metal Surfaces. FU Berlin, 2020; http://dx.doi.org/10.17169/refubium-27639
Reprint download: pdf - Y. Zhou,
Surface Phase Diagrams Including Anharmonic Effects via a Replica-Exchange Grand-Canonical Method. TU Berlin, 2020; https://doi.org/10.14279/depositonce-10615
Reprint download: pdf