Publications of Karsten Reuter

Journal Article

Hörmann, Nicholas G., Nicola Marzari and Karsten Reuter: Electrosorption at metal surfaces from first principles.

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Journal Article

Jung, Hyunwook, Sina Stocker, Christian Kunkel, Harald Oberhofer, Byungchan Han, Karsten Reuter and Johannes T. Margraf: Size-Extensive Molecular Machine Learning with Global Representations.

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Li, Haobo and Karsten Reuter: Active-Site Computational Screening: Role of Structural and Compositional Diversity for the Electrochemical CO₂ Reduction at Mo Carbide Catalysts.

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Panosetti, Chiara, Artur Engelmann, Lydia Nemec, Karsten Reuter and Johannes T. Margraf: Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression.

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Journal Article

Stocker, Sina, Gábor Csányi, Karsten Reuter and Johannes T. Margaf: Machine learning in chemical reaction space.

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Stuke, Annika, Christian Kunkel, Dorothea Golze, Milica Todorović, Johannes T. Margraf, Karsten Reuter, Patrick Rinke and Harald Oberhofer: Atomic structures and orbital energies of 61,489 crystal-forming organic molecules.

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Timmermann, Jakob, Florian Kraushofer, Nikolaus Resch, Peigang Li, Yu Wang, Zhiqiang Mao, Michele Riva, Yonghyuk Lee, Carsten Staacke, Michael Schmid, Christoph Scheurer, Gareth S. Parkinson, Ulrike Diebold and Karsten Reuter: IrO₂ Surface Complexions Identified through Machine Learning and Surface Investigations.

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2019

Journal Article

Alvermann, Andreas, Achim Basermann, Hans-Joachim Bungartz, Christian Carbogno, Dominik Ernst, Holger Fehske, Yasunori Futamura, Martin Galgon, Georg Hager, Sarah Huber, Thomas Huckle, Akihiro Ida, Akira Imakura, Masatoshi Kawai, Simone Köcher, Moritz Kreutzer, Pavel Kus, Bruno Lang, Hermann Lederer, Valeriy Manin, Andreas Marek, Kengo Nakajima, Lydia Nemec, Karsten Reuter, Michael Rippl, Melven Röhrig-Zöllner, Tetsuya Sakurai, Matthias Scheffler, Christoph Scheurer, Faisal Shahzad, Danilo Simoes Brambila, Jonas Thies and Gerhard Wellein: Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects.

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Journal Article

Andersen, Mie, Juan Santiago Cingolani and Karsten Reuter: Ab Initio Thermodynamics of Hydrocarbons Relevant to Graphene Growth at Solid and Liquid Cu Surfaces.

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Journal Article

Andersen, Mie, Sergey V. Levchenko, Matthias Scheffler and Karsten Reuter: Beyond Scaling Relations for the Description of Catalytic Materials.

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Journal Article

Andersen, Mie, Chiara Panosetti and Karsten Reuter: A Practical Guide to Surface Kinetic Monte Carlo Simulations.

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Journal Article

Blowey, P.J., R.J. Maurer, L.A. Rochford, D.A. Duncan, J.-H. Kang, D.A. Warr, A.J. Ramadan, T.-L. Lee, P.K. Thakur, G. Costantini, Karsten Reuter and D.P. Woodruff: The Structure of VOPc on Cu(111): Does V=O Point Up, or Down, or Both?

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Journal Article

Bruix, Albert, Johannes T. Margraf, Mie Andersen and Karsten Reuter: First-Principles Based Multiscale Modeling of Heterogeneous Catalysis.

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Journal Article

Gütlein, Patrick, Lucas Lang, Karsten Reuter, Jochen Blumberger and Harald Oberhofer: Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn–Sham Method.

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Journal Article

He, Tianwei, Karsten Reuter and Aijun Du: Atomically Dispersed Asymmetric Cu–B Pair on 2D Carbon Nitride Synergistically Boosts the Conversion of CO into C₂ Products.

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Journal Article

Heenen, Hendrik H., Johannes Voss, Christoph Scheurer, Karsten Reuter and Alan C. Luntz: Multi-Ion Conduction in Li₃OCl Glass Electrolytes.

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Hille, Christoph, Stefan Ringe, Martin Deimel, Christian Kunkel, William E. Acree, Karsten Reuter and Harald Oberhofer: Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme.

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Journal Article

Kick, Matthias, Karsten Reuter and Harald Oberhofer: Intricacies of DFT+U, not only in a Numeric Atom Centered Orbital Framework.

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Journal Article

Kunkel, Christian, Christoph Schober, Johannes T. Margraf, Karsten Reuter and Harald Oberhofer: Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design.

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