Publications of Karsten Reuter

Matera, S. and K. Reuter: Transport limitations and bistability for in situ CO oxidation at RuO₂(110): First-principles based multiscale modeling. Physical Review B 82 (08), 085446 (2010).

McNellis, E.R., C. Bronner, J. Meyer, M. Weinelt, P. Tegeder and K. Reuter: Azobenzene versus 3,3,5,5-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups. Physical Chemistry Chemical Physics 12, 6404–6412 (2010).

McNellis, E.R., G. Mercurio, S. Hagen, F. Leyssner, J. Meyer, S. Soubatch, M. Wolf, K. Reuter, P. Tegeder and F.S. Tautz: Bulky spacer groups – A valid strategy to control the coupling of functional molecules to surfaces? Chemical Physics Letters 499 (4-6), 247–249 (2010).

Mercurio, G., E.R. McNellis, I. Martin, S. Hagen, F. Leyssner, S. Soubatch, J. Meyer, M. Wolf, P. Tegeder, F.S. Tautz and K. Reuter: Structure and energetics of azobenzene at Ag(111): Benchmarking semiempirical dispersion correction approaches. Physical Review Letters 104 (03), 036102 (2010).

Willand, A., M. Gramzow, S.A. Ghasemi, L. Genovese, T. Deutsch, K. Reuter and S. Goedecker: Structural metastability of endohedral silicon fullerenes. Physical Review B 81 (20), 201405(R)-1–201405(R)-4 (2010).

Blum, V., R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter and M. Scheffler: Ab initio molecular simulations with numeric atom-centered orbitals. Computer Physics Communications 180, 2175–2196 (2009).

Froltsov, V.A. and K. Reuter: Robustness of 'cut and splice' genetic algorithms in the structural optimization of atomic clusters. Chemical Physics Letters 473, 363–366 (2009).

Gehrke, R., P. Gruene, A. Fielicke, G. Meijer and K. Reuter: Nature of Ar bonding to small Co⁺_n clusters and its effect on the structure determination by far-infrared absorption spectroscopy. Journal of Chemical Physics 130 (3), 034306 (2009).

Gehrke, R. and K. Reuter: Assessing the efficiency of first-principles basin-hopping sampling. Physical Review B 79 (8), 085412–1-085412–10 (2009).

Lizzit, S., Y. Zhang, K.L. Kostov, L. Petaccia, A. Baraldi, D. Menzel and K. Reuter: O- and H-induced surface core level shifts on Ru(0001): prevalence of the additivity rule. Journal of Physics: Condensed Matter 21 (13), 134009–1-134009–9 (2009).

Matera, S. and K. Reuter: First-principles approach to heat and mass transfer effects in model catalyst studies. Catalysis Letters 133 (1-2), 156–159 (2009).

McNellis, E., J. Meyer, A.D. Baghi and K. Reuter: Stabilizing a molecular switch at solid surfaces: A density functional theory study of azobenzene at Cu(111), Ag(111), and Au(111). Physical Review B 80 (3), 035414–1-035414–10 (2009).

McNellis, E.R., J. Meyer and K. Reuter: Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions. Physical Review B 80 (20), 205414 (2009).

Meskine, H., S. Matera, M. Scheffler, K. Reuter and H. Metiu: Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations. Surface Science 603 (10-12), 1724–1730 (2009).

Schnadt, J., J. Knudsen, X.L. Hu, A. Michaelides, R.T. Vang, K. Reuter, Z. Li, E. Lægsgaard, M. Scheffler and F. Besenbacher: Experimental and theoretical study of oxygen adsorption structures on Ag(111). Physical Review B 80 (7), 075424 (2009).

Behler, J., K. Reuter and M. Scheffler: Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface. Physical Review B 77 (11), 115421–1-115421–16 (2008).

Carbogno, C., J. Behler, A. Groß and K. Reuter: Fingerprints for spin-selection rules in the interaction dynamics of O₂ at Al(111). Physical Review Letters 101 (9), 096104 (2008).

Kitchin, J.R., K. Reuter and M. Scheffler: Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag₃Pd(111) in oxygen atmospheres. Physical Review B 77 (7), 075437–1-075437–12 (2008).

Rieger, M., J. Rogal and K. Reuter: Effect of surface nanostructure on temperature programmed reaction spectroscopy: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO₂(110). Physical Review Letters 100 (1), 016105–1-016105–4 (2008).

Rogal, J., K. Reuter and M. Scheffler: CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study. Physical Review B 77 (15), 155410–1-155410–12 (2008).