Publications of Karsten Reuter

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

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

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

Liu, Y.; Müller, S.; Berger, D.; Jelic, J.; Reuter, K.; Tonigold, M.; Sanchez-Sanchez, M.; Lercher, J. A.: Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie International Edition 55 (19), pp. 5723 - 5726 (2016)

Liu, Y.; Müller, S.; Berger, D.; Jelic, J.; Reuter, K.; Tonigold, M.; Sanchez-Sanchez, M.; Lercher, J. A.: Formation Mechanism of the First Carbon–Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie 128 (19), pp. 5817 - 5820 (2016)

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

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

Ferreira, A. R.; Reuter, K.; Scheurer, C.: DFT simulations of ⁷Li solid state NMR spectral parameters and Li⁺ ion migration barriers in Li₂ZrO₃. RSC Advances 6 (47), pp. 41015 - 41024 (2016)

Andersen, M.; Medford, A. J.; Nørskov, J. K.; Reuter, K.: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie 128 (17), pp. 5296 - 5300 (2016)

Andersen, M.; Medford, A. J.; Nørskov, J. K.; Reuter, K.: Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie International Edition 55 (17), pp. 5210 - 5214 (2016)

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

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

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

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

Schober, C.; Reuter, K.; Oberhofer, H.: Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values. The Journal of Chemical Physics 144 (5), 054103 (2016)

Karan, S.; Li, N.; Zhang, Y.; He, Y.; Hong, I.-P.; Song, H.; Lü, J.-T.; Wang, Y.; Peng, L.; Wu, K. et al.; Michelitsch, G. S.; Maurer, R. J.; Diller, K.; Reuter, K.; Weismann, A.; Berndt, R.: Spin Manipulation by Creation of Single-Molecule Radical Cations. Physical Review Letters 116 (2), 027201 (2016)

Müller, M.; Diller, K.; Maurer, R. J.; Reuter, K.: 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.; Reuter, K.; van Santen, R. A.: Quantum chemistry of the oxygen evolution reaction on cobalt(II,III) oxide – implications for designing the optimal catalyst. Faraday Discussions 188, pp. 199 - 226 (2016)

Panosetti, C.; Krautgasser, K.; Palagin, D.; Reuter, K.; Maurer, R. J.: Global Materials Structure Search with Chemically Motivated Coordinates. Nano Letters 15 (12), pp. 8044 - 8048 (2015)

Wang, T.; Reuter, K.: 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)