Publications 2020 of the
Theory Department

2022 | 2021 | 2020 | 2019

Journal Article (18)

2020
Journal Article
Auer, A., M. Andersen, E.-M. Werning, N.G. Hörmann, N. Buller, K. Reuter and J. Kunze-Liebhäuser: Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte. Nature Catalysis 3 (10), 797–803 (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
Cingolani, J.S., M. Deimel, S. Köcher, C. Scheurer, K. Reuter and M. Andersen: Interface between graphene and liquid Cu from molecular dynamics simulations. The Journal of Chemical Physics 153 (7), 074702 (2020).
Journal Article
Deimel, M., K. Reuter and M. Andersen: Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts. ACS Catalysis 10 (22), 13729–13736 (2020).
Journal Article
Ghan, S., C. Kunkel, K. Reuter and H. Oberhofer: Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values. Journal of Chemical Theory and Computation 16 (12), 7431–7443 (2020).
Journal Article
Hörmann, N.G., N. Marzari and K. Reuter: Electrosorption at metal surfaces from first principles. npj Computational Materials 6, 136 (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
Li, H. and K. Reuter: Active-Site Computational Screening: Role of Structural and Compositional Diversity for the Electrochemical CO2 Reduction at Mo Carbide Catalysts. ACS Catalysis 10 (20), 11814–11821 (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
Stocker, S., G. Csányi, K. Reuter and J.T. Margaf: Machine learning in chemical reaction space. Nature Communications 11, 5505 (2020).
Journal Article
Timmermann, J., F. Kraushofer, N. Resch, P. Li, Y. Wang, Z. Mao, M. Riva, Y. Lee, C. Staacke, M. Schmid, C. Scheurer, G.S. Parkinson, U. Diebold and K. Reuter: IrO2 Surface Complexions Identified through Machine Learning and Surface Investigations. Physical Review Letters 125 (20), 206101 (2020).
Journal Article
Trunschke, A., C. Draxl, R. Schlögl and M. Scheffler: Digitale Katalyse. Jahrbuch / Max-Planck-Gesellschaft 2019, 11659628 (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.): W. Andreoni and S. Yip. 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.): 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).

Thesis - PhD (1)

2020
Thesis - PhD
Litman, Y.: Tunneling and Zero-Point Energy Effects in Multidimensional Hydrogen Transfer Reactions: From Gas Phase to Adsorption on Metal Surfaces. Freie Universität Berlin
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