Publications of Karsten Reuter
All genres
Journal Article (315)
2012
Journal Article
K. Reuter and : Reversible gas-phase redox processes catalyzed by Co-exchanged MFU-4l(arge). Chemical Communications 48 (9), 1236–1238 (2012).
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Journal Article
J. Beltrán, J. Meyer, , and K. Reuter: Non-adiabatic effects during the dissociative adsorption of O2 at Ag(111)? A first-principles divide and conquer study. New Journal of Physics 14 (1), 013050 (2012).
, 2011
Journal Article
K. Reuter: Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching. The Journal of Chemical Physics 135 (22), 224303 (2011).
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Journal Article
K. Reuter and : Theoretical study of the structure of self-assembled monolayers of short alkylthiolates on Au(111) and Ag(111): the role of induced substrate reconstruction and chain–chain interactions. Physical Chemistry Chemical Physics 13 (20), 9353–9362 (2011).
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Journal Article
Matera, S., H. Meskine and K. Reuter: Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo. The Journal of Chemical Physics 134, 064713 (2011).
Journal Article
K. Reuter and : Structure of the methylthiolate monolayer on Ag (1 1 1): The role of substrate vacancies. Chemical Physics Letters 503 (1-3), 71–74 (2011).
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Journal Article
Maestri, M. and K. Reuter: Semiempirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement. Angewandte Chemie International Edition 50 (5), 1194–1197 (2011).
Journal Article
Maestri, M. and K. Reuter: Semiempirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement. Angewandte Chemie 123 (5), 1226–1229 (2011).
Journal Article
M. Gramzow and K. Reuter: On the stability of “non-magic” endohedrally doped Si clusters: A first-principles sampling study of MSi+ 16 (M = Ti,V,Cr). The Journal of Chemical Physics 134, 244705 (2011).
, 2010
Journal Article
McNellis, E.R., , S. Hagen, , J. Meyer, , M. Wolf, K. Reuter, and : Bulky spacer groups – A valid strategy to control the coupling of functional molecules to surfaces? Chemical Physics Letters 499 (4-6), 247–249 (2010).
Journal Article
M. Gramzow, , , , K. Reuter and : Structural metastability of endohedral silicon fullerenes. Physical Review B 81 (20), 201405(R)-1–201405(R)-4 (2010).
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Journal Article
K. Reuter and : The role of surface oxides in NOx storage reduction catalysts. ChemCatChem: heterogeneous & homogeneous & bio-catalysis 2 (6), 658–660 (2010).
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Journal Article
McNellis, E.R., , J. Meyer, , 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).
Journal Article
E.R. McNellis, , , K. Reuter and : Structure and excitonic coupling in self-assembled monolayers of azobenzene-functionalized alkanethiols. Journal of the American Chemical Society 132 (6), 1831–1838 (2010).
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Journal Article
E.R. McNellis, , , , , J. Meyer, M. Wolf, , and K. Reuter: Structure and energetics of azobenzene at Ag(111): Benchmarking semiempirical dispersion correction approaches. Physical Review Letters 104 (03), 036102 (2010).
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Journal Article
K. Reuter and : Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study. Physical Review B 81 (3), 035410 (2010).
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