Publications of Karsten Reuter

Journal Article

J. Behler, 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).

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Journal Article

J.R. Kitchin, 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).

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Journal Article

M. Rieger, 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).

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Journal Article

R. Schmidt, E. McNellis, W. Freyer, D. Brete, T. Gießel, C. Gahl, K. Reuter and M. Weinelt: Azobenzene-functionalized alkanethiols in self-assembled monolayers on gold. Applied Physics A 93 (2), 267–275 (2008).

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2007

Journal Article

Q.-M. Hu, K. Reuter and M. Scheffler: Erratum: Towards an exact treatment of exchange and correlation in materials: Application to the ``CO adsorption puzzle'' and other systems [Phys. Rev. Lett. 98, 176103 (2007)]. Physical Review Letters 99 (16), 169903 (2007).

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Journal Article

J. Behler, S. Lorenz and K. Reuter: Representing molecule-surface interactions with symmetry-adapted neural networks. The Journal of Chemical Physics 127 (1), 014705 (2007).

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Journal Article

Y. Zhang, V. Blum and K. Reuter: Accuracy of first-principles lateral interactions: Oxygen at Pd(100). Physical Review B 75 (23), 235406 (2007).

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B. Temel, H. Meskine, K. Reuter, M. Scheffler and H. Metiu: Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? The Journal of Chemical Physics 126 (20), 204711 (2007).

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Journal Article

J. Rogal, K. Reuter and M. Scheffler: CO oxidation at Pd(100): A first-principles constrained thermodynamics study. Physical Review B 75 (20), 205433 (2007).

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Journal Article

L. Cano-Cortés, A. Dolfen, J. Merino, J. Behler, B. Delley, K. Reuter and E. Koch: Spectral broadening due to the long-range Coulomb interactions in the molecular metal TTF-TCNQ. The European Physical Journal B 56 (3), 173–176 (2007).

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Journal Article

Q.-M. Hu, K. Reuter and M. Scheffler: Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems. Physical Review Letters 98 (17), 176103 (2007).

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Journal Article

J. Behler, B. Delley, K. Reuter and M. Scheffler: Nonadiabatic potential-energy surfaces by constrained density-functional theory. Physical Review B 75 (11), 115409 (2007).

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Journal Article

K. Reuter and M. Scheffler: Erratum: Composition, structure, and stability of RuO₂(110) as a function of oxygen pressure [Phys. Rev. B 65, 035406 (2001)]. Physical Review B 75 (4), 049901 (2007).

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Journal Article

J. Rogal, K. Reuter and M. Scheffler: First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100). Physical Review Letters 98 (4), 046101 (2007).

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2006

Journal Article

K. Reuter: Insight into a pressure and materials gap: CO oxidation at "Ruthenium" catalysts. Oil & Gas Science and Technology 61 (4), 471–477 (2006).

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Journal Article

Y. Zhang, J. Rogal and K. Reuter: Density-functional theory investigation of oxygen adsorption at Pd(11N) vicinal surfaces (N=3,5,7): Influence of neighboring steps. Physical Review B 74 (12), 125414 (2006).

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Journal Article

J. Schnadt, A. Michaelides, J. Knudsen, R.T. Vang, K. Reuter, E. Lægsgaard, M. Scheffler and F. Besenbacher: Revisiting the structure of the p(4 x 4) surface oxide on Ag(111). Physical Review Letters 96 (14), 146101 (2006).

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Journal Article

K. Reuter and M. Scheffler: First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at RuO₂(110). Physical Review B 73 (4), 045433 (2006).

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Journal Article

A. Kiejna, G. Kresse, J. Rogal, A. De Sarkar, K. Reuter and M. Scheffler: Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces. Physical Review B 73 (3), 035404 (2006).

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