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Surface Adsorption Energetics Studied with "Gold Standard" Wave Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)
Authors: Kubas, Adam; Berger, Daniel; Oberhofer, Harald; Maganas, Dimitrios; Reuter, Karsten; Neese, Frank
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Journal of Physical Chemistry Letters
Volume: 7
Issue / Number: 20
Start Page: 4207
End Page: 4212
Document Type: Article
ID: 722712.0

First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Concepts, status, and frontiers
Authors: Reuter, Karsten
Title of Book: Modeling Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System
Start Page: 71
End Page: 111
Place of Publication: Weinheim
Publisher: Wiley-VCH
Date of Publication (YYYY-MM-DD): 2011
Document Type: InBook
ID: 397332.0

Bulky spacer groups – A valid strategy to control the coupling of functional molecules to surfaces?
Authors: McNellis, Erik R.; Mercurio, Giuseppe; Hagen, Sebastian; Leyssner, Felix; Meyer, Jörg; Soubatch, Serguei; Wolf, Martin; Reuter, Karsten; Tegeder, Petra; Tautz, F. Stefan
Date of Publication (YYYY-MM-DD): 2010-09-24
Title of Journal: Chemical Physics Letters
Volume: 499
Issue / Number: 4-6
Start Page: 247
End Page: 249
Document Type: Article
ID: 476392.0

Structural metastability of endohedral silicon fullerenes
Authors: Willand, Alex; Gramzow, Matthias; Ghasemi, S. Alireza; Genovese, Luigi; Deutsch, Thierry; Reuter, Karsten; Goedecker, Stefan
Date of Publication (YYYY-MM-DD): 2010-05-19
Title of Journal: Physical Review B
Volume: 81
Issue / Number: 20
Start Page: 201405(R)-1
End Page: 201405(R)-4
Document Type: Article
ID: 476710.0

Water adsorption and dissociation on SrTiO3(001) revisited: A density functional theory study
Authors: Guhl, Hannes; Miller, Wolfram; Reuter, Karsten
Date of Publication (YYYY-MM-DD): 2010-04-28
Title of Journal: Physical Review B
Volume: 81
Issue / Number: 15
Start Page: 155455-1
End Page: 155455-8
Document Type: Article
ID: 475630.0

The role of surface oxides in NOx storage reduction catalysts
Authors: Jelić, Jelena; Reuter, Karsten; Meyer, R.
Date of Publication (YYYY-MM-DD): 2010-04-09
Title of Journal: ChemCatChem
Volume: 2
Issue / Number: 6
Start Page: 658
End Page: 660
Document Type: Article
ID: 458775.0

Azobenzene versus 3,3,5,5-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups
Authors: McNellis, Erik R.; Bronner, Christopher; Meyer, Jörg; Weinelt, Martin; Tegeder, Petra; Reuter, Karsten
Date of Publication (YYYY-MM-DD): 2010-04-08
Title of Journal: Physical Chemistry Chemical Physics
Volume: 12
Start Page: 6404
End Page: 6412
Document Type: Article
ID: 391602.0

Structure and excitonic coupling in self-assembled monolayers of azobenzene-functionalized alkanethiols
Authors: Gahl, Cornelius; Schmidt, Roland; Brete, Daniel; McNellis, Erik R.; Freyer, Wolfgang; Carley, Robert; Reuter, Karsten; Weinelt, Martin
Date of Publication (YYYY-MM-DD): 2010-01-25
Title of Journal: Journal of the American Chemical Society
Volume: 132
Issue / Number: 6
Start Page: 1831
End Page: 1838
Document Type: Article
ID: 442026.0

Structure and energetics of azobenzene at Ag(111): Benchmarking semiempirical dispersion correction approaches
Authors: Mercurio, Giuseppe; McNellis, Erik R.; Martin, Isabel; Hagen, Sebastian; Leyssner, Felix; Soubatch, Sergei; Meyer, Jörg; Wolf, Martin; Tegeder, Petra; Tautz, F. Stefan; Reuter, Karsten
Date of Publication (YYYY-MM-DD): 2010-01-19
Title of Journal: Physical Review Letters
Volume: 104
Issue / Number: 03
Start Page: 036102–1
End Page: 036102–4
Document Type: Article
ID: 456337.0

Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study
Authors: Carbogno, Christian; Behler, Jörg; Reuter, Karsten; Groß, Axel
Date of Publication (YYYY-MM-DD): 2010-01-12
Title of Journal: Physical Review B
Volume: 81
Issue / Number: 3
Start Page: 035410-1
End Page: 035410-12
Document Type: Article
ID: 442025.0