Publications of Karsten Reuter

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

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

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

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

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

Denysenko, D., J. Jelic, K. Reuter and D. Volkmer: 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), 8188–8199 (2015).

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

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

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

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

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

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

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

Diller, K., F. Klappenberger, F. Allegretti, A.C. Papageorgiou, S. Fischer, D.A. Duncan, R.J. Maurer, J.A. Lloyd, S.C. Oh, K. Reuter and J.V. Barth: 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., C. Zheng and K. Reuter: Thermodynamics of surface defects at the aspirin/water interface. The Journal of Chemical Physics 141 (12), 124702 (2014).

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

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

Denysenko, D., M. Grzywa, J. Jelic, K. Reuter and D. Volkmer: 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), 5832–5836 (2014).

Denysenko, D., M. Grzywa, J. Jelic, K. Reuter and D. Volkmer: 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 126 (23), 5942–5946 (2014).