Kubas, A., D. Berger, H. Oberhofer, D. Maganas, K. Reuter and F. Neese: Surface Adsorption Energetics Studied with "Gold Standard" Wave Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110). In: Journal of Physical Chemistry Letters 7, 20, 4207-4212 (2016).
doi: 10.1021/acs.jpclett.6b01845
Reuter, K.: First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Concepts, status, and frontiers. In: Modeling Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System. (Eds.) Deutschmann, O. Wiley-VCH, Weinheim, accepted (2011) 71-111.
McNellis, E. R., G. Mercurio, S. Hagen, F. Leyssner, J. Meyer, S. Soubatch, M. Wolf, K. Reuter, P. Tegeder and F. S. Tautz: Bulky spacer groups – A valid strategy to control the coupling of functional molecules to surfaces?. In: Chemical Physics Letters 499, 4-6, 247-249 (2010).
url: http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6TFN-5137FCW-1&_user=28741&_coverDate=10%2F29%2F2010&_rdoc=1&_fmt=high&_orig=search&_origin=search&_sort=d&_docanchor=&view=c&_acct=C000003598&_version=1&_urlVersion=0&_userid=28741&md5=a966d273531e04767563eeadcece8658&searchtype=a
doi: 10.1016/j.cplett.2010.09.051
Willand, A., M. Gramzow, S. A. Ghasemi, L. Genovese, T. Deutsch, K. Reuter and S. Goedecker: Structural metastability of endohedral silicon fullerenes. In: Physical Review B 81, 20, 201405(R)-1-201405(R)-4 (2010).
url: http://dx.doi.org/10.1103/PhysRevB.81.201405
Guhl, H., W. Miller and K. Reuter: Water adsorption and dissociation on SrTiO3(001) revisited: A density functional theory study. In: Physical Review B 81, 15, 155455-1-155455-8 (2010).
doi: http://dx.doi.org/10.1103/PhysRevB.81.155455
Jelić, J., K. Reuter and R. Meyer: The role of surface oxides in NOx storage reduction catalysts. In: ChemCatChem 2, 6, 658-660 (2010).
url: http://dx.doi.org/10.1002/cctc.201000006
McNellis, E. R., C. Bronner, J. Meyer, M. Weinelt, P. Tegeder and K. Reuter: Azobenzene versus 3,3,5,5-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups. In: Physical Chemistry Chemical Physics 12, 6404-6412 (2010).
url: http://dx.doi.org/10.1039/c001978j
url: http://www.rsc.org/suppdata/CP/C0/C001978J/INDEX.HTML
Gahl, C., R. Schmidt, D. Brete, E. R. McNellis, W. Freyer, R. Carley, K. Reuter and M. Weinelt: Structure and excitonic coupling in self-assembled monolayers of azobenzene-functionalized alkanethiols. In: Journal of the American Chemical Society 132, 6, 1831-1838 (2010).
url: http://www.fhi-berlin.mpg.de/th/th.html
url: http://dx.doi.org/10.1021/ja903636q
Mercurio, G., E. R. McNellis, I. Martin, S. Hagen, F. Leyssner, S. Soubatch, J. Meyer, M. Wolf, P. Tegeder, F. S. Tautz and K. Reuter: Structure and energetics of azobenzene at Ag(111): Benchmarking semiempirical dispersion correction approaches. In: Physical Review Letters 104, 03, 036102–1-036102–4 (2010).
url: http://link.aps.org/doi/10.1103/PhysRevLett.104.036102
doi: 10.1103/PhysRevLett.104.036102
Carbogno, C., J. Behler, K. Reuter and A. Groß: Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study. In: Physical Review B 81, 3, 035410-1-035410-12 (2010).
url: http://dx.doi.org/10.1103/PhysRevB.81.035410
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