Publications of Karsten Reuter

Journal Article (345)

2017
Journal Article
Plaisance, Craig P., Rutger A. van Santen and Karsten Reuter: Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes.
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pre-print
Journal Article
Reuter, Karsten, Craig P. Plaisance, Harald Oberhofer and Mie Andersen: Perspective: On the active site model in computational catalyst screening.
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publisher-version
Journal Article
Ringe, Stefan, Harald Oberhofer and Karsten Reuter: Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions.
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publisher-version
Journal Article
Rittmeyer, Simon P., Vanessa J. Bukas and Karsten Reuter: Energy dissipation at metal surfaces.
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publisher-version
Journal Article
Rittmeyer, Simon P., Jörg Meyer and Karsten Reuter: Nonadiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence.
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publisher-version
Journal Article
Sinstein, Markus, Christoph Scheurer, Sebastian Matera, Volker Blum, Karsten Reuter and Harald Oberhofer: Efficient Implicit Solvation Method for Full Potential DFT.
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Journal Article
Stegmaier, Saskia, Johannes Voss, Karsten Reuter and Alan C. Luntz: Li+ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li3OCl Electrolyte.
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2016
Journal Article
Andersen, Mie, Andrew J. Medford, Jens K. Nørskov and Karsten Reuter: Analyzing the Case for Bifunctional Catalysis.
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Journal Article
Andersen, Mie, Andrew J. Medford, Jens K. Nørskov and Karsten Reuter: Analyzing the Case for Bifunctional Catalysis.
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Journal Article
Bukas, Vanessa J. and Karsten Reuter: Hot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First-Principles Study of the Equilibration Dynamics of Exothermic Surface Reactions.
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publisher-version
Journal Article
Dogan, Berna, Julian Schneider and Karsten Reuter: In silico dissolution rates of pharmaceutical ingredients.
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DOI
Journal Article
Ferreira, Ary R., Karsten Reuter and Christoph Scheurer: Toward Routine Gauge-Including Projector Augmented-Wave Calculations for Metallic Systems: The Case of ScT2Al (T = Ni, Pd, Pt, Cu, Ag, Au) Heusler Phases.
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Journal Article
Ferreira, Ary R., Karsten Reuter and Christoph Scheurer: DFT simulations of 7Li solid state NMR spectral parameters and Li+ ion migration barriers in Li2ZrO3.
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Journal Article
Hahn, Maximilian W., Jelena Jelic, Edith Berger, Karsten Reuter, Andreas Jentys and Johannes A. Lercher: Role of Amine Functionality for CO2 Chemisorption on Silica.
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Journal Article
Karan, Sujoy, Na Li, Yajie Zhang, Yang He, I.-Po Hong, Huanjun Song, Jing-Tao Lü, Yongfeng Wang, Lianmao Peng, Kai Wu, Georg S. Michelitsch, Reinhard J. Maurer, Katharina Diller, Karsten Reuter, Alexander Weismann and Richard Berndt: Spin Manipulation by Creation of Single-Molecule Radical Cations.
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DOI
publisher-version
Journal Article
Krautgasser, Konstantin, Chiara Panosetti, Dennis Palagin, Karsten Reuter and Reinhard J. Maurer: Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates.
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publisher-version
Journal Article
Kubas, Adam, Daniel Berger, Harald Oberhofer, Dimitrios Maganas, Karsten Reuter and Frank Neese: Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110).
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Journal Article
Liu, Yue, Sebastian Müller, Daniel Berger, Jelena Jelic, Karsten Reuter, Markus Tonigold, Maricruz Sanchez-Sanchez and Johannes A. Lercher: Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons.
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DOI
Journal Article
Liu, Yue, Sebastian Müller, Daniel Berger, Jelena Jelic, Karsten Reuter, Markus Tonigold, Maricruz Sanchez-Sanchez and Johannes A. Lercher: Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons.
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DOI
Journal Article
Lloyd, Julian A., Anthoula C. Papageorgiou, Sybille Fischer, Seung Cheol Oh, Özge Saǧlam, Katharina Diller, David A. Duncan, Francesco Allegretti, Florian Klappenberger, Martin Stöhr, Reinhard J. Maurer, Karsten Reuter, Joachim Reichert and Johannes V. Barth: Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111).
MPG.PuRe
DOI
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