Publications of Karsten Reuter

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

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

Ringe, S., H. Oberhofer and K. Reuter: 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., D. Neuwirth, C. Panosetti, H. Oberhofer, K. Reuter, M. Tschurl and U. Heiz: Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamics. Physical Chemistry Chemical Physics 19 (8), 5985–5993 (2017).

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

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

Bukas, V.J. and K. Reuter: 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., 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).

Ferreira, A.R., K. Reuter and C. Scheurer: 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), 25530–25540 (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).

Kubas, A., D. Berger, H. Oberhofer, D. Maganas, K. Reuter and F. Neese: 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), 4207–4212 (2016).

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

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

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).

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).

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).

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).

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