Publications of Karsten Reuter

Medishetty, R.; Nemec, L.; Nalla, V.; Henke, S.; Samoć, M.; Reuter, K.; Fischer, R. A.: Multiphotonenabsorption in Metall-organischen Gerüstverbindungen. Angewandte Chemie 129 (46), pp. 14938 - 14943 (2017)

Oberhofer, H.; Reuter, K.; Blumberger, J.: Charge Transport in Molecular Materials: An Assessment of Computational Methods. Chemical Reviews 117 (15), pp. 10319 - 10357 (2017)

Plaisance, C. P.; van Santen, R. A.; Reuter, K.: Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes. Journal of Chemical Theory and Computation 13 (8), pp. 3561 - 3574 (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)

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)

Rittmeyer, S. P.; Bukas, V. J.; Reuter, K.: Energy dissipation at metal surfaces. Advances in Physics: X 3 (1), 1381574 (2017)

Rittmeyer, S. P.; Meyer, J.; Reuter, K.: Nonadiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence. Physical Review Letters 119 (17), 176808 (2017)

Sinstein, M.; Scheurer, C.; Matera, S.; Blum, V.; Reuter, K.; Oberhofer, H.: Efficient Implicit Solvation Method for Full Potential DFT. Journal of Chemical Theory and Computation 13 (11), pp. 5582 - 5603 (2017)

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)

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)

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)

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

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)

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)

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)

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)

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)

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)