Fritz Haber Institute of the Max Planck Society

Publications of Karsten Reuter

All genres

Journal Article (318)

2016

Journal Article

J.A. Lloyd, A.C. Papageorgiou, S. Fischer, S.C. Oh, Ö. Saǧlam, K. Diller, D.A. Duncan, F. Allegretti, F. Klappenberger, M. Stöhr, R.J. Maurer, K. Reuter, J. Reichert and J.V. Barth: Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111). Nano Letters 16 (3), 1884–1889 (2016).

MPG.PuRe

Journal Article

M.W. Hahn, J. Jelic, E. Berger, K. Reuter, A. Jentys and J.A. Lercher: Role of Amine Functionality for CO₂ Chemisorption on Silica. The Journal of Physical Chemistry B 120 (8), 1988–1995 (2016).

MPG.PuRe

Journal Article

K. Reuter: Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis. Catalysis Letters 146 (3), 541–563 (2016).

MPG.PuRe

Journal Article

C. Schober, 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).

MPG.PuRe

publisher-version

Journal Article

S. Karan, 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).

MPG.PuRe

publisher-version

Journal Article

M. Müller, 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).

MPG.PuRe

publisher-version

Journal Article

C.P. Plaisance, 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).

MPG.PuRe

publisher-version

2015

Journal Article

C. Panosetti, 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).

MPG.PuRe

Journal Article

T. Wang 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).

MPG.PuRe

publisher-version

Journal Article

A.C. Luntz, J. Voss and K. Reuter: Interfacial Challenges in Solid-State Li Ion Batteries. The Journal of Physical Chemistry Letters 6 (22), 4599–4604 (2015).

MPG.PuRe

Journal Article

D. Denysenko, 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, Cu^I-MFU-4l and Li-MFU-4l. Microporous and Mesoporous Materials 216, 146–150 (2015).

MPG.PuRe

Journal Article

M. Willenbockel, 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).

MPG.PuRe

publisher-version

Journal Article

D. Berger, 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).

MPG.PuRe

publisher-version

Journal Article

S. Matera, 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).

MPG.PuRe

Journal Article

S.P. Rittmeyer, 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).

MPG.PuRe

publisher-version

Journal Article

V.J. Bukas, 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).

MPG.PuRe

publisher-version

Journal Article

F. Blobner, 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).

MPG.PuRe

Journal Article

Z. Wang, 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).

MPG.PuRe

publisher-version

Journal Article

D. Denysenko, 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).

MPG.PuRe

Journal Article

M.J. Hoffmann, 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).

MPG.PuRe

publisher-version