Publikationen von Karsten Reuter

Berger, D.; Oberhofer, H.; Reuter, K.: First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutile TiO₂(110) surface. Physical Review B 92 (7), 075308 (2015)

Matera, S.; Blomberg, S.; Hoffmann, M. J.; Zetterberg, J.; Gustafson, J.; Lundgren, E.; Reuter, K.: Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling. ACS Catalysis 5 (8), S. 4514 - 4518 (2015)

Rittmeyer, S. P.; Meyer, J.; Juaristi, J. I.; Reuter, K.: Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation. Physical Review Letters 115 (4), 046102 (2015)

Bukas, V. J.; Mitra, S.; Meyer, J.; Reuter, K.: Fingerprints of energy dissipation for exothermic surface chemical reactions: O₂ on Pd(100). The Journal of Chemical Physics 143 (3), 034705 (2015)

Blobner, F.; Abufager, P. N.; Han, R.; Bauer, J.; Duncan, D. A.; Maurer, R. J.; Reuter, K.; Feulner, P.; Allegretti, F.: Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure, and Stability. The Journal of Physical Chemistry C 119 (27), S. 15455 - 15468 (2015)

Wang, Z.; Heinke, L.; Jelic, J.; Cakici, M.; Dommaschk, M.; Maurer, R. J.; Oberhofer, H.; Grosjean, S.; Herges, R.; Bräse, S. et al.; Reuter, K.; Wöll, C.: Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs. Physical Chemistry Chemical Physics 17 (22), S. 14582 - 14587 (2015)

Denysenko, D.; Jelic, J.; Reuter, K.; Volkmer, D.: Postsynthetic Metal and Ligand Exchange in MFU-4l: A Screening Approach toward Functional Metal–Organic Frameworks Comprising Single-Site Active Centers. Chemistry – A European Journal 21 (22), S. 8188 - 8199 (2015)

Hoffmann, M. J.; Scheffler, M.; Reuter, K.: Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO. ACS Catalysis 5 (2), S. 1199 - 1209 (2015)

García-Mota, M.; Rieger, M.; Reuter, K.: Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on α-Al₂O₃(0 0 0 1). Journal of Catalysis 321, S. 1 - 6 (2015)

Huck, J. M.; Lin, L.-C.; Berger, A. H.; Shahrak, M. N.; Martin, R. L.; Bhown, A. S.; Haranczyk, M.; Reuter, K.; Smit, B.: Evaluating different classes of porous materials for carbon capture. Energy & Environmental Science 7 (12), S. 4132 - 4146 (2014)

Matera, S.; Maestri, M.; Cuoci∥, A.; Reuter, K.: Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics. ACS Catalysis 4 (11), S. 4081 - 4092 (2014)

Schneider, J.; Reuter, K.: Efficient Calculation of Microscopic Dissolution Rate Constants: The Aspirin–Water Interface. The Journal of Physical Chemistry Letters 5 (21), S. 3859 - 3862 (2014)

Greiner, M.; Elts, E.; Schneider, J.; Reuter, K.; Briesen, H.: Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields. Journal of Crystal Growth 405, S. 122 - 130 (2014)

Zaum, C.; Meyer, J.; Reuter, K.; Morgenstern, K.: Quantitative determination of a nano-object's atom density without atomic resolution. Physical Review B 90 (16), 165418 (2014)

Diller, K.; Klappenberger, F.; Allegretti, F.; Papageorgiou, A. C.; Fischer, S.; Duncan, D. A.; Maurer, R. J.; Lloyd, J. A.; Oh, S. C.; Reuter, K. et al.; Barth, J. V.: Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver. The Journal of Chemical Physics 141 (14), 144703 (2014)

Schneider, J.; Zheng, C.; Reuter, K.: Thermodynamics of surface defects at the aspirin/water interface. The Journal of Chemical Physics 141 (12), 124702 (2014)

Savoca, M.; Langer, J.; Harding, D. J.; Palagin, D.; Reuter, K.; Dopfer, O.; Fielicke, A.: Vibrational spectra and structures of bare and Xe-tagged cationic Si_nO_m⁺ clusters. The Journal of Chemical Physics 141 (10), 104313 (2014)

Berger, D.; Logsdail, A. J.; Oberhofer, H.; Farrow, M. R.; Catlow, C. R. A.; Sherwood, P.; Sokol, A. A.; Blum, V.; Reuter, K.: Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. The Journal of Chemical Physics 141 (2), 024105 (2014)

Hoffmann, M. J.; Matera, S.; Reuter, K.: kmos: A lattice kinetic Monte Carlo framework. Computer Physics Communications 185 (7), S. 2138 - 2150 (2014)

Denysenko, D.; Grzywa, M.; Jelic, J.; Reuter, K.; Volkmer, D.: Scorpionate-Type Coordination in MFU-4l Metal–Organic Frameworks: Small-Molecule Binding and Activation upon the Thermally Activated Formation of Open Metal Sites. Angewandte Chemie International Edition 53 (23), S. 5832 - 5836 (2014)