Publications of Karsten Reuter

Lorenzi, J.M., S. Matera and K. Reuter: Synergistic Inhibition of Oxide Formation in Oxidation Catalysis: A First-Principles Kinetic Monte Carlo Study of NO + CO Oxidation at Pd(100). ACS Catalysis 6 (8), 5191–5197 (2016).

Maurer, R.J., W. Liu, I. Poltavskyi, T. Stecher, H. Oberhofer, K. Reuter, K. Reuter and A. Tkatchenko: Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111). Physical Review Letters 116 (14), 146101 (2016).

Maurer, R.J., V.G. Ruiz Lopez, J.C. Cisnéros, W. Liu, N. Ferri, K. Reuter and A. Tkatchenko: Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory. Progress in Surface Science 91 (2), 72–100 (2016).

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).

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).

Reilly, A.M., R.I. Cooper, C.S. Adjiman, S. Bhattacharya, A.D. Boese, J.G. Brandenburg, P.J. Bygrave, R. Bylsma, J.E. Campbell, R. Car, D.H. Case, R. Chadha, J.C. Cole, K. Cosburn, H.M. Cuppen, F. Curtis, G.M. Day, R.A. DiStasio Jr, A. Dzyabchenko, B.P. van Eijck, D.M. Elking, J.A. van den Ende, J.C. Facelli, M.B. Ferraro, L. Fusti-Molnar, C.-A. Gatsiou, T.S. Gee, R. de Gelder, L.M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D.W.M. Hofmann, J. Hoja, R.K. Hylton, L. Iuzzolino, W. Jankiewicz, D.T. de Jong, J. Kendrick, N.J.J. de Klerk, H.-Y. Ko, L.N. Kuleshova, X. Li, S. Lohani, F.J.J. Leusen, A.M. Lund, J. Lv, Y. Ma, N. Marom, A.E. Masunov, P. McCabe, D.P. McMahon, H. Meekes, M.P. Metz, A.J. Misquitta, S. Mohamed, B. Monserrat, R.J. Needs, M.A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A.R. Oganov, A.M. Orendt, G.I. Pagola, C.C. Pantelides, C.J. Pickard, R. Podeszwa, L.S. Price, S.L. Price, A. Pulido, M.G. Read, K. Reuter, E. Schneider, C. Schober, G.P. Shields, P. Singh, I.J. Sugden, K. Szalewicz, C.R. Taylor, A. Tkatchenko, M.E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R.E. Watson, G.A. de Wijs, J. Yang, Q. Zhu and C.R. Groom: Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B 72 (4), 439–459 (2016).

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

Ringe, S., H. Oberhofer, C. Hille, S. Matera and K. Reuter: Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT. Journal of Chemical Theory and Computation 12 (8), 4052–4066 (2016).

Rittmeyer, S.P., D.J. Ward, P. Gütlein, J. Ellis, W. Allison and K. Reuter: Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs. Physical Review Letters 117 (19), 196001 (2016).

Scheil, K., T.G. Gopakumar, J. Bahrenburg, F. Temps, R.J. Maurer, K. Reuter and and R. Berndt: Switching of an Azobenzene-Tripod Molecule on Ag(111). The Journal of Physical Chemistry Letters 7 (11), 2080–2084 (2016).

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).

Stecher, T., K. Reuter and H. Oberhofer: First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO₂(110). Physical Review Letters 117 (27), 276001 (2016).

Stöhr, M., G.S. Michelitsch, J.C. Tully, K. Reuter and R.J. Maurer: Communication: Charge-population based dispersion interactions for molecules and materials. The Journal of Chemical Physics 114 (15), 151101 (2016).

Verbiest, G.J., C. Stampfer, S.E. Huber, M. Andersen and K. Reuter: Interplay between nanometer-scale strain variations and externally applied strain in graphene. Physical Review B 93 (19), 195438 (2016).

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).

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).

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).

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

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).

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).