Publications of Karsten Reuter

Angı, A., R. Sinelnikov, H.H. Heenen, A. Meldrum, J.G.C. Veinot, C. Scheurer, K. Reuter, O. Ashkenazy, D. Azulay, I. Balberg, O. Millo and B. Rieger: The influence of conjugated alkynyl(aryl) surface groups on the optical properties of silicon nanocrystals: photoluminescence through in-gap states. Nanotechnology 29 (35), 355705 (2018).

Franz, M., C. Panosetti, J. Große, T. Amrhein, K. Reuter and M. Dähne: Atomic scale switches based on self-assembled surface magic clusters. Applied Physics Letters 112 (25), 253103 (2018).

Schreiber, M.W., C.P. Plaisance, M. Baumgärtl, K. Reuter, A. Jentys, R. Bermejo-Deval and J.A. Lercher: Lewis–Brønsted Acid Pairs in Ga/H-ZSM-5 To Catalyze Dehydrogenation of Light Alkanes. Journal of the American Chemical Society 140 (14), 4849–4859 (2018).

Andersen, M., X. Yu, M. Kick, Y. Wang, C. Wöll and K. Reuter: Infrared Reflection–Absorption Spectroscopy and Density Functional Theory Investigations of Ultrathin ZnO Films Formed on Ag(111). Journal of Physical Chemistry C 122 (9), 4963–4971 (2018).

Rötzer, M.D., M. Krause, A.S. Crampton, E. Mitterreiter, H.H. Heenen, F.F. Schweinberger, K. Reuter and U. Heiz: Surface chemistry of 1- and 3-Hexyne on Pt(111): desorption, decomposition and dehydrocyclization. The Journal of Physical Chemistry C 122 (8), 4428–4436 (2018).

Yao, Z. and K. Reuter: First-Principles Computational Screening of Dopants to Improve the Deacon Process over RuO₂. ChemCatChem 10 (2), 465–469 (2018).

Döpking, S., C.P. Plaisance, D. Strobusch, K. Reuter, C. Scheurer and S. Matera: Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach. The Journal of Chemical Physics 148 (3), 034102 (2018).

Liu, Z., J. Timmermann, K. Reuter and C. Scheurer: Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons. The Journal of Physical Chemistry B 122 (2), 770–779 (2018).

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

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).