Publications of Karsten Reuter
All genres
Journal Article (345)
2013
Journal Article
, , , , , , , Karsten Reuter and : Control of Intermolecular Bonds by Deposition Rates at Room Temperature: Hydrogen Bonds versus Metal Coordination in Trinitrile Monolayers.
Journal Article
, , Dirk Rosenthal and Karsten Reuter: Exploring Pretreatment–Morphology Relationships: Ab Initio Wulff Construction for RuO2 Nanoparticles under Oxidising Condition.
2012
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, , , , , Karsten Reuter, and : Mixed self-assembled monolayers of azobenzene photoswitches with trifluoromethyl and cyano end groups.
Journal Article
, , , , , , , Karsten Reuter and : Reversible gas-phase redox processes catalyzed by Co-exchanged MFU-4l(arge).
Journal Article
, Juan Beltrán, Jörg Meyer, , and Karsten Reuter: Non-adiabatic effects during the dissociative adsorption of O2 at Ag(111)? A first-principles divide and conquer study.
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and Karsten Reuter: Molecular-level understanding of WGS and reverse WGS reactions on Rh through hierarchical multiscale approach.
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and Karsten Reuter: When atomic-scale resolution is not enough: Spatial effects on in situ model catalyst studies.
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and Karsten Reuter: Bistability Loss as a Key Feature in Azobenzene (Non-)Switching on Metal Surfaces.
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and Karsten Reuter: Bistability Loss as a Key Feature in Azobenzene (Non-)Switching on Metal Surfaces.
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and Karsten Reuter: Evaluation of endohedral doping of hydrogenated Si fullerenes as a route to magnetic Si building blocks.
Journal Article
Ren, Xinguo, Patrick Rinke, Volker Blum, Jürgen Wieferink, Alexandre Tkatchenko, Andrea G. Sanfilippo, Karsten Reuter and Matthias Scheffler: Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions.
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, and Karsten Reuter: First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs.
2011
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, , , , , , , Karsten 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.
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, , , Karsten Reuter and : Structure of the methylthiolate monolayer on Ag (1 1 1): The role of substrate vacancies.
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Maestri, Matteo and Karsten Reuter: Semiempirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement.
Journal Article
Maestri, Matteo and Karsten Reuter: Semiempirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement.
Journal Article
Matera, Sebastian, Hakim Meskine and Karsten Reuter: Adlayer inhomogeneity without lateral interactions: Rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo.
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and Karsten Reuter: Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching.
Journal Article
Meyer, Jörg and Karsten Reuter: Electron–hole pairs during the adsorption dynamics of O2 on Pd(100): exciting or not?
Journal Article
, Matthias Gramzow and Karsten Reuter: On the stability of “non-magic” endohedrally doped Si clusters: A first-principles sampling study of MSi+ 16 (M = Ti,V,Cr).