Publications of Karsten Reuter

Cheng, B.; Griffiths, R.-R.; Wengert, S.; Kunkel, C.; Stenczel, T.; Zhu, B.; Deringer, V. L.; Bernstein, N.; Margraf, J. T.; Reuter, K. et al.; Csanyi, G.: Mapping Materials and Molecules. Accounts of Chemical Research 53 (9), pp. 1981 - 1991 (2020)

Cingolani, J. S.; Deimel, M.; Köcher, S.; Scheurer, C.; Reuter, K.; Andersen, M.: Interface between graphene and liquid Cu from molecular dynamics simulations. The Journal of Chemical Physics 153 (7), 074702 (2020)

Deimel, M.; Reuter, K.; Andersen, M.: Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts. ACS Catalysis 10 (22), pp. 13729 - 13736 (2020)

Ghan, S.; Kunkel, C.; Reuter, K.; Oberhofer, H.: Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values. Journal of Chemical Theory and Computation 16 (12), pp. 7431 - 7443 (2020)

Hörmann, N. G.; Marzari, N.; Reuter, K.: Electrosorption at metal surfaces from first principles. npj Computational Materials 6, 136 (2020)

Jung, H.; Stocker, S.; Kunkel, C.; Oberhofer, H.; Han, B.; Reuter, K.; Margraf, J. T.: Size-Extensive Molecular Machine Learning with Global Representations. ChemSystemsChem 2 (4), e1900052 (2020)

Li, H.; Reuter, K.: Active-Site Computational Screening: Role of Structural and Compositional Diversity for the Electrochemical CO₂ Reduction at Mo Carbide Catalysts. ACS Catalysis 10 (20), pp. 11814 - 11821 (2020)

Panosetti, C.; Engelmann, A.; Nemec, L.; Reuter, K.; Margraf, J. T.: Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression. Journal of Chemical Theory and Computation 16 (4), pp. 2181 - 2191 (2020)

Stocker, S.; Csányi, G.; Reuter, K.; Margaf, J. T.: Machine learning in chemical reaction space. Nature Communications 11, 5505 (2020)

Stuke, A.; Kunkel, C.; Golze, D.; Todorović, M.; Margraf, J. T.; Reuter, K.; Rinke, P.; Oberhofer, H.: Atomic structures and orbital energies of 61,489 crystal-forming organic molecules. Scientific Data 7 (1), 58 (2020)

Timmermann, J.; Kraushofer, F.; Resch, N.; Li, P.; Wang, Y.; Mao, Z.; Riva, M.; Lee, Y.; Staacke, C.; Schmid, M. et al.; Scheurer, C.; Parkinson, G. S.; Diebold, U.; Reuter, K.: IrO₂ Surface Complexions Identified through Machine Learning and Surface Investigations. Physical Review Letters 125 (20), 206101 (2020)

Alvermann, A.; Basermann, A.; Bungartz, H.-J.; Carbogno, C.; Ernst, D.; Fehske, H.; Futamura, Y.; Galgon, M.; Hager, G.; Huber, S. et al.; Huckle, T.; Ida, A.; Imakura, A.; Kawai, M.; Köcher, S.; Kreutzer, M.; Kus, P.; Lang, B.; Lederer, H.; Manin, V.; Marek, A.; Nakajima, K.; Nemec, L.; Reuter, K.; Rippl, M.; Röhrig-Zöllner, M.; Sakurai, T.; Scheffler, M.; Scheurer, C.; Shahzad, F.; Simoes Brambila, D.; Thies, J.; Wellein, G.: Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects. Japan Journal of Industrial and Applied Mathematics 36 (2), pp. 699 - 717 (2019)

Andersen, M.; Cingolani, J. S.; Reuter, K.: Ab Initio Thermodynamics of Hydrocarbons Relevant to Graphene Growth at Solid and Liquid Cu Surfaces. The Journal of Physical Chemistry C 123 (36), pp. 22299 - 22310 (2019)

Andersen, M.; Levchenko, S. V.; Scheffler, M.; Reuter, K.: Beyond Scaling Relations for the Description of Catalytic Materials. ACS Catalysis 9 (4), pp. 2752 - 2759 (2019)

Andersen, M.; Panosetti , C.; Reuter, K.: A Practical Guide to Surface Kinetic Monte Carlo Simulations. Frontiers in Chemistry 7 (4), 202 (2019)

Blowey, P.J.; Maurer, R.J.; Rochford, L.A.; Duncan, D.A.; Kang, J.-H.; Warr, D.A.; Ramadan, A.J.; Lee, T.-L.; Thakur, P.K.; Costantini, G. et al.; Reuter, K.; Woodruff, D.P.: The Structure of VOPc on Cu(111): Does V=O Point Up, or Down, or Both? The Journal of Physical Chemistry C 123 (13), pp. 8101 - 8111 (2019)

Bruix, A.; Margraf, J. T.; Andersen, M.; Reuter, K.: First-Principles Based Multiscale Modeling of Heterogeneous Catalysis. Nature Catalysis 2 (8), pp. 659 - 670 (2019)

Gütlein, P.; Lang, L.; Reuter, K.; Blumberger, J.; Oberhofer, H.: Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn–Sham Method. Journal of Chemical Theory and Computation 15 (8), pp. 4516 - 4525 (2019)

He, T.; Reuter, K.; Du, A.: Atomically Dispersed Asymmetric Cu–B Pair on 2D Carbon Nitride Synergistically Boosts the Conversion of CO into C₂ Products. Journal of Materials Chemistry A 8 (2), pp. 599 - 606 (2019)

Heenen, H. H.; Voss, J.; Scheurer, C.; Reuter, K.; Luntz, A. C.: Multi-Ion Conduction in Li₃OCl Glass Electrolytes. The Journal of Physical Chemistry Letters 10 (9), pp. 2264 - 2269 (2019)