Publications of Karsten Reuter

Stegmaier, S.; Voss, J.; Reuter, K.; Luntz, A. C.: Li⁺ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li₃OCl Electrolyte. Chemistry of Materials 29 (10), pp. 4330 - 4340 (2017)

Medishetty, R.; Nalla, V.; Nemec, L.; Henke, S.; Mayer, D.; Sun, H.; Reuter, K.; Fischer, R. A.: A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal–Organic Frameworks. Advanced Materials 29 (17), 1605637 (2017)

Ringe, S.; Oberhofer, H.; Reuter, K.: Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions. The Journal of Chemical Physics 146 (13), 134103 (2017)

Eckhard, J. F.; Neuwirth, D.; Panosetti, C.; Oberhofer, H.; Reuter, K.; Tschurl, M.; Heiz, U.: Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamics. Physical Chemistry Chemical Physics 19 (8), pp. 5985 - 5993 (2017)

Reuter, K.; Plaisance, C. P.; Oberhofer, H.; Andersen, M.: Perspective: On the active site model in computational catalyst screening. The Journal of Chemical Physics 146 (4), 040901 (2017)

Kalz, K. F.; Kraehnert, R.; Dvoyashkin, M.; Dittmeyer, R.; Gläser, R.; Krewer, U.; Reuter, K.; Grunwaldt, J.-D.: Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions. ChemCatChem 9 (1), pp. 17 - 29 (2017)

Bukas, V. J.; Reuter, K.: Phononic dissipation during “hot” adatom motion: A QM/Me study of O₂ dissociation at Pd surfaces. The Journal of Chemical Physics 146 (1), 014702 (2017)

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

Ferreira, A. R.; Reuter, K.; Scheurer, C.: Toward Routine Gauge-Including Projector Augmented-Wave Calculations for Metallic Systems: The Case of ScT₂Al (T = Ni, Pd, Pt, Cu, Ag, Au) Heusler Phases. The Journal of Physical Chemistry C 120 (44), pp. 25530 - 25540 (2016)

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

Kubas, A.; Berger, D.; Oberhofer, H.; Maganas, D.; Reuter, K.; Neese, F.: Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO₂(110). The Journal of Physical Chemistry Letters 7 (20), pp. 4207 - 4212 (2016)

Dogan, B.; Schneider, J.; Reuter, K.: In silico dissolution rates of pharmaceutical ingredients. Chemical Physics Letters 662, pp. 52 - 55 (2016)

Bukas, V. J.; Reuter, K.: Hot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First-Principles Study of the Equilibration Dynamics of Exothermic Surface Reactions. Physical Review Letters 117 (14), 146101 (2016)

Krautgasser, K.; Panosetti, C.; Palagin, D.; Reuter, K.; Maurer, R. J.: Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates. The Journal of Chemical Physics 145 (8), 084117 (2016)

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

Lorenzi, J. M.; Matera, S.; Reuter, K.: 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), pp. 5191 - 5197 (2016)

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)