Publications of Karsten Reuter

Journal Article (345)

2016
Journal Article
Lorenzi, Juan M., Sebastian Matera and Karsten Reuter: Synergistic Inhibition of Oxide Formation in Oxidation Catalysis: A First-Principles Kinetic Monte Carlo Study of NO + CO Oxidation at Pd(100).
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DOI
Journal Article
Maurer, R.J., Wei Liu, Igor Poltavskyi, T. Stecher, H. Oberhofer, K. Reuter, Karsten Reuter and Alexandre Tkatchenko: Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111).
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pre-print
publisher-version
Journal Article
Maurer, Reinhard J., Victor Gonzalo Ruiz Lopez, Javier Camarillo Cisnéros, Wei Liu, Nicola Ferri, Karsten Reuter and Alexandre Tkatchenko: Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory.
MPG.PuRe
DOI
Full
supplementary-material
Journal Article
Müller, Moritz, Katharina Diller, Reinhard J. Maurer and Karsten Reuter: Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111).
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publisher-version
Journal Article
Plaisance, Craig P., Karsten Reuter and Rutger A. van Santen: Quantum chemistry of the oxygen evolution reaction on cobalt(II,III) oxide – implications for designing the optimal catalyst.
MPG.PuRe
DOI
publisher-version
Journal Article
Reilly, Anthony M., Richard I. Cooper, Claire S. Adjiman, Saswata Bhattacharya, A.Daniel Boese, Jan Gerit Brandenburg, Peter J. Bygrave, Rita Bylsma, Josh E. Campbell, Roberto Car, David H. Case, Renu Chadha, Jason C. Cole, Katherine Cosburn, Herma M. Cuppen, Farren Curtis, Graeme M. Day, Robert A. DiStasio Jr, Alexander Dzyabchenko, Bouke P. van Eijck, Dennis M. Elking, Joost A. van den Ende, Julio C. Facelli, Marta B. Ferraro, Laszlo Fusti-Molnar, Christina-Anna Gatsiou, Thomas S. Gee, René de Gelder, Luca M. Ghiringhelli, Hitoshi Goto, Stefan Grimme, Rui Guo, Detlef W.M. Hofmann, Johannes Hoja, Rebecca K. Hylton, Luca Iuzzolino, Wojciech Jankiewicz, Daniël T. de Jong, John Kendrick, Niek J.J. de Klerk, Hsin-Yu Ko, Liudmila N. Kuleshova, Xiayue Li, Sanjaya Lohani, Frank J.J. Leusen, Albert M. Lund, Jian Lv, Yanming Ma, Noa Marom, Artëm E. Masunov, Patrick McCabe, David P. McMahon, Hugo Meekes, Michael P. Metz, Alston J. Misquitta, Sharmarke Mohamed, Bartomeu Monserrat, Richard J. Needs, Marcus A. Neumann, Jonas Nyman, Shigeaki Obata, Harald Oberhofer, Artem R. Oganov, Anita M. Orendt, Gabriel I. Pagola, Constantinos C. Pantelides, Chris J. Pickard, Rafal Podeszwa, Louise S. Price, Sarah L. Price, Angeles Pulido, Murray G. Read, Karsten Reuter, Elia Schneider, Christoph Schober, Gregory P. Shields, Pawanpreet Singh, Isaac J. Sugden, Krzysztof Szalewicz, Christopher R. Taylor, Alexandre Tkatchenko, Mark E. Tuckerman, Francesca Vacarro, Manolis Vasileiadis, Alvaro Vazquez-Mayagoitia, Leslie Vogt, Yanchao Wang, Rona E. Watson, Gilles A. de Wijs, Jack Yang, Qiang Zhu and Colin R. Groom: Report on the sixth blind test of organic crystal structure prediction methods.
MPG.PuRe
DOI
publisher-version
supplementary-material
Journal Article
Reuter, Karsten: Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis.
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DOI
Journal Article
Ringe, Stefan, Harald Oberhofer, Christoph Hille, Sebastian Matera and Karsten Reuter: Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT.
MPG.PuRe
DOI
pre-print
Journal Article
Rittmeyer, Simon P., David J. Ward, Patrick Gütlein, John Ellis, William Allison and Karsten Reuter: Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs.
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DOI
publisher-version
Journal Article
Scheil, Katharina, Thiruvancheril G. Gopakumar, Julia Bahrenburg, Friedrich Temps, Reinhard Johann Maurer, Karsten Reuter and and Richard Berndt: Switching of an Azobenzene-Tripod Molecule on Ag(111).
MPG.PuRe
DOI
Journal Article
Schober, Christoph, Karsten Reuter and Harald Oberhofer: Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values.
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publisher-version
Journal Article
Stecher, Thomas, Karsten Reuter and Harald Oberhofer: First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO2(110).
MPG.PuRe
DOI
publisher-version
Journal Article
Stöhr, Martin, Georg S. Michelitsch, John C. Tully, Karsten Reuter and Reinhard J. Maurer: Communication: Charge-population based dispersion interactions for molecules and materials.
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publisher-version
Journal Article
Verbiest, G.J., C. Stampfer, S.E. Huber, M. Andersen and Karsten Reuter: Interplay between nanometer-scale strain variations and externally applied strain in graphene.
MPG.PuRe
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publisher-version
2015
Journal Article
Berger, Daniel, Harald Oberhofer and Karsten Reuter: First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO2(110) surface.
MPG.PuRe
DOI
publisher-version
Journal Article
Blobner, F., P.N. Abufager, R. Han, J. Bauer, D.A. Duncan, R.J. Maurer, Karsten Reuter, P. Feulner and F. Allegretti: Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure, and Stability.
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Journal Article
Bukas, Vanessa J., Shubhrajyoti Mitra, Jörg Meyer and Karsten Reuter: Fingerprints of energy dissipation for exothermic surface chemical reactions: O2 on Pd(100).
MPG.PuRe
DOI
publisher-version
Journal Article
Denysenko, Dmytro, Jelena Jelic, Oxana V. Magdysyuk, Karsten Reuter and Dirk Volkmer: Elucidating Lewis acidity of metal sites in MFU-4l metal-organic frameworks: N2O and CO2 adsorption in MFU-4l, CuI-MFU-4l and Li-MFU-4l.
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DOI
Journal Article
Denysenko, Dmytro, Jelena Jelic, Karsten Reuter and Dirk Volkmer: Postsynthetic Metal and Ligand Exchange in MFU-4l: A Screening Approach toward Functional Metal–Organic Frameworks Comprising Single-Site Active Centers.
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Journal Article
García-Mota, Mónica, Michael Rieger and Karsten Reuter: Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on α-Al2O3(0 0 0 1).
MPG.PuRe
DOI
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