Publications of Karsten Reuter

Journal Article (315)

2016
Journal Article
Schober, C., K. Reuter and H. Oberhofer: Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values. The Journal of Chemical Physics 144 (5), 054103 (2016).
Journal Article
Karan, S., N. Li, Y. Zhang, Y. He, I.-P. Hong, H. Song, J.-T. Lü, Y. Wang, L. Peng, K. Wu, G.S. Michelitsch, R.J. Maurer, K. Diller, K. Reuter, A. Weismann and R. Berndt: Spin Manipulation by Creation of Single-Molecule Radical Cations. Physical Review Letters 116 (2), 027201 (2016).
Journal Article
Müller, M., K. Diller, R.J. Maurer and K. Reuter: Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111). The Journal of Chemical Physics 114 (2), 024701 (2016).
Journal Article
Plaisance, C.P., K. Reuter and R.A. van Santen: Quantum chemistry of the oxygen evolution reaction on cobalt(II,III) oxide – implications for designing the optimal catalyst. Faraday Discussions 188, 199–226 (2016).
2015
Journal Article
Panosetti, C., K. Krautgasser, D. Palagin, K. Reuter and R.J. Maurer: Global Materials Structure Search with Chemically Motivated Coordinates. Nano Letters 15 (12), 8044–8048 (2015).
Journal Article
Wang, T. and K. Reuter: Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111). The Journal of Chemical Physics 143 (20), 204702 (2015).
Journal Article
Luntz, A.C., J. Voss and K. Reuter: Interfacial Challenges in Solid-State Li Ion Batteries. The Journal of Physical Chemistry Letters 6 (22), 4599–4604 (2015).
Journal Article
Denysenko, D., J. Jelic, O.V. Magdysyuk, K. Reuter and D. 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. Microporous and Mesoporous Materials 216, 146–150 (2015).
Journal Article
Willenbockel, M., R.J. Maurer, C. Bronner, M. Schulze, B. Stadtmüller, S. Soubatch, P. Tegeder, K. Reuter and F.S. Tautz: Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization. Chemical Communications 51 (83), 15324–15327 (2015).
Journal Article
Berger, D., H. Oberhofer and K. Reuter: First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO2(110) surface. Physical Review B 92 (7), 075308 (2015).
Journal Article
Matera, S., S. Blomberg, M.J. Hoffmann, J. Zetterberg, J. Gustafson, E. Lundgren and K. Reuter: Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling. ACS Catalysis 5 (8), 4514–4518 (2015).
Journal Article
Rittmeyer, S.P., J. Meyer, J.I. Juaristi and K. Reuter: Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation. Physical Review Letters 115 (4), 046102 (2015).
Journal Article
Bukas, V.J., S. Mitra, J. Meyer and K. Reuter: Fingerprints of energy dissipation for exothermic surface chemical reactions: O2 on Pd(100). The Journal of Chemical Physics 143 (3), 034705 (2015).
Journal Article
Blobner, F., P.N. Abufager, R. Han, J. Bauer, D.A. Duncan, R.J. Maurer, K. Reuter, P. Feulner and F. Allegretti: Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure, and Stability. The Journal of Physical Chemistry C 119 (27), 15455–15468 (2015).
Journal Article
Wang, Z., L. Heinke, J. Jelic, M. Cakici, M. Dommaschk, R.J. Maurer, H. Oberhofer, S. Grosjean, R. Herges, S. Bräse, K. Reuter and C. Wöll: Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs. Physical Chemistry Chemical Physics 17 (22), 14582–14587 (2015).
Journal Article
Denysenko, D., J. Jelic, K. Reuter and D. Volkmer: Postsynthetic Metal and Ligand Exchange in MFU-4l: A Screening Approach toward Functional Metal–Organic Frameworks Comprising Single-Site Active Centers. Chemistry – A European Journal 21 (22), 8188–8199 (2015).
Journal Article
Hoffmann, M.J., M. Scheffler and K. Reuter: Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO. ACS Catalysis 5 (2), 1199–1209 (2015).
Journal Article
García-Mota, M., M. Rieger and K. Reuter: Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on α-Al2O3(0 0 0 1). Journal of Catalysis 321, 1–6 (2015).
2014
Journal Article
Huck, J.M., L.-C. Lin, A.H. Berger, M.N. Shahrak, R.L. Martin, A.S. Bhown, M. Haranczyk, K. Reuter and B. Smit: Evaluating different classes of porous materials for carbon capture. Energy & Environmental Science 7 (12), 4132–4146 (2014).
Journal Article
Matera, S., M. Maestri, A. Cuoci∥ and K. Reuter: Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics. ACS Catalysis 4 (11), 4081–4092 (2014).
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