Publications of Karsten Reuter

Bhattacharya, S., D. Berger, K. Reuter, L.M. Ghiringhelli and S.V. Levchenko: Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces. Physical Review Materials 01 (07), 071601 (2017).

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

Medishetty, R., L. Nemec, V. Nalla, S. Henke, M. Samoć, K. Reuter and R.A. Fischer: Multi-Photon Absorption in Metal–Organic Frameworks. Angewandte Chemie International Edition 56 (46), 14743–14748 (2017).

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

Lorenzi, J.M., T. Stecher, K. Reuter and S. Matera: 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).

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

Andersena, M., C.P. Plaisance and K. Reuter: 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).

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

Plaisance, C.P., R.A. van Santen and K. Reuter: Constrained-Orbital Density Functional Theory. Computational Method and Applications to Surface Chemical Processes. Journal of Chemical Theory and Computation 13 (8), 3561–3574 (2017).

Heenen, H.H., C. Scheurer and K. Reuter: Implications of Occupational Disorder on Ion Mobility in Li₄Ti₅O₁₂ Battery Materials. Nano Letters 17 (6), 3884–3888 (2017).

Diller, K., R.J. Maurer, M. Müller and K. Reuter: Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization. The Journal of Chemical Physics 146 (21), 214701 (2017).

Andersen, M., A.J. Medford, J.K. Nørskov and K. Reuter: Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys. ACS Catalysis 7 (6), 3960–3967 (2017).

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).