Publikationen von Karsten Reuter

Lischka , M.; Michelitsch, G. S.; Martsinovich, N.; Eichhorn, J.; Rastgoo-Lahrood, A.; Strunskus, T.; Breuer, R.; Reuter, K.; Schmittel, M.; Lackinger, M.: Remote functionalization in surface-assisted dehalogenation by conformational mechanics: organometallic self-assembly of 3,3′,5,5′-tetrabromo-2,2′,4,4′,6,6′-hexafluorobiphenyl on Ag(111). Nanoscale 10 (25), S. 12035 - 12044 (2018)

Li, X.; Curtis, F. S.; Rose, T.; Schober, C.; Vazquez-Mayagoitia, A.; Reuter, K.; Oberhofer, H.; Marom, N.: Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation. The Journal of Chemical Physics 148 (24), 241701 (2018)

Angı, A.; Sinelnikov, R.; Heenen, H. H.; Meldrum, A.; Veinot, J. G. C.; Scheurer, C.; Reuter, K.; Ashkenazy, O.; Azulay, D.; Balberg, I. et al.; Millo, O.; Rieger, B.: 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.; Panosetti, C.; Große, J.; Amrhein, T.; Reuter, K.; Dähne, M.: Atomic scale switches based on self-assembled surface magic clusters. Applied Physics Letters 112 (25), 253103 (2018)

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

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

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

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

Döpking, S.; Plaisance, C. P.; Strobusch, D.; Reuter, K.; Scheurer, C.; Matera, S.: 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.; Timmermann, J.; Reuter, K.; Scheurer, C.: Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons. The Journal of Physical Chemistry B 122 (2), S. 770 - 779 (2018)

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

Bhattacharya, S.; Berger, D.; Reuter, K.; Ghiringhelli, L. M.; Levchenko, S. V.: Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces. Physical Review Materials 01 (07), 071601 (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), S. 5582 - 5603 (2017)

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), S. 14743 - 14748 (2017)

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

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)

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)

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)

Oberhofer, H.; Reuter, K.; Blumberger, J.: Charge Transport in Molecular Materials: An Assessment of Computational Methods. Chemical Reviews 117 (15), S. 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), S. 3561 - 3574 (2017)