Publications of Karsten Reuter
All genres
Journal Article (318)
2012
Journal Article
and K. Reuter: Evaluation of endohedral doping of hydrogenated Si fullerenes as a route to magnetic Si building blocks. Physical Review B 86 (4), 045416 (2012).
Journal Article
and K. Reuter: Molecular-level understanding of WGS and reverse WGS reactions on Rh through hierarchical multiscale approach. Chemical Engineering Science 74, 296–299 (2012).
Journal Article
X. Ren, P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A.G. Sanfilippo, K. Reuter and M. Scheffler: Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions. New Journal of Physics 14 (5), 053020 (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).
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
and 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).
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).
Journal Article
S. Matera, 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).
Journal Article
M. Maestri 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
M. Maestri 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
E.R. McNellis, , 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).
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).
Journal Article
E.R. McNellis, , 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).