Publications of Karsten Reuter

Journal Article (316)

Journal Article
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)
Journal Article
Medishetty, R.; Nemec, L.; Nalla, V.; Henke, S.; Samoć, M.; Reuter, K.; Fischer, R. A.: Multi-Photon Absorption in Metal–Organic Frameworks. Angewandte Chemie International Edition 56 (46), pp. 14743 - 14748 (2017)
Journal Article
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)
Journal Article
Lorenzi, J. M.; Stecher, T.; Reuter, K.; Matera, S.: Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions. The Journal of Chemical Physics 147 (16), 164106 (2017)
Journal Article
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)
Journal Article
Andersena, M.; Plaisance, C. P.; Reuter, K.: Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo. The Journal of Chemical Physics 147 (15), 152705 (2017)
Journal Article
Oberhofer, H.; Reuter, K.; Blumberger, J.: Charge Transport in Molecular Materials: An Assessment of Computational Methods. Chemical Reviews 117 (15), pp. 10319 - 10357 (2017)
Journal Article
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)
Journal Article
Heenen, H. H.; Scheurer, C.; Reuter, K.: Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials. Nano Letters 17 (6), pp. 3884 - 3888 (2017)
Journal Article
Diller, K.; Maurer, R. J.; Müller, M.; Reuter, K.: Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization. The Journal of Chemical Physics 146 (21), 214701 (2017)
Journal Article
Andersen, M.; Medford, A. J.; Nørskov, J. K.; Reuter, K.: Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys. ACS Catalysis 7 (6), pp. 3960 - 3967 (2017)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Go to Editor View