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Karsten Reuter
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Ab initio molecular simulations with numeric atom-centered orbitals
V Blum, R Gehrke, F Hanke, P Havu, V Havu, X Ren, K Reuter, ...
Computer Physics Communications 180 (11), 2175-2196, 2009
28072009
Composition, structure, and stability of RuO 2 (110) as a function of oxygen pressure
K Reuter, M Scheffler
Physical Review B 65 (3), 035406, 2001
23662001
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
X Ren, P Rinke, V Blum, J Wieferink, A Tkatchenko, A Sanfilippo, K Reuter, ...
New Journal of Physics 14 (5), 053020, 2012
7422012
Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
5892016
Azobenzene at Coinage Metal Surfaces: The Role of Dispersive van der Waals Interactions
E McNellis, J Meyer, K Reuter
Physical Review B 80, 205414, 2009
5602009
Composition and structure of the surface in an and CO environment: Implications for the catalytic formation of
K Reuter, M Scheffler
Physical Review B 68 (4), 045407, 2003
5272003
First-principles atomistic thermodynamics for oxidation catalysis: surface phase diagrams and catalytically interesting regions
K Reuter, M Scheffler
Physical review letters 90 (4), 2003
4892003
Interfacial challenges in solid-state Li ion batteries
AC Luntz, J Voss, K Reuter
The journal of physical chemistry letters 6 (22), 4599-4604, 2015
4682015
First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at Ru O 2 (110)
K Reuter, M Scheffler
Physical Review B 73 (4), 045433, 2006
3932006
Charge transport in molecular materials: An assessment of computational methods
H Oberhofer, K Reuter, J Blumberger
Chemical reviews 117 (15), 10319-10357, 2017
3812017
Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions
KF Kalz, R Kraehnert, M Dvoyashkin, R Dittmeyer, R Gläser, U Krewer, ...
ChemCatChem 9 (1), 17-29, 2017
3692017
The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics
K Reuter, D Frenkel, M Scheffler
Physical review letters 93 (11), 116105, 2004
3472004
Dissociation of O 2 at Al (111): The role of spin selection rules
J Behler, B Delley, S Lorenz, K Reuter, M Scheffler
Physical review letters 94 (3), 036104, 2005
3322005
Kinetic hindrance during the initial oxidation of Pd (100) at ambient pressures
E Lundgren, J Gustafson, A Mikkelsen, JN Andersen, A Stierle, H Dosch, ...
Physical review letters 92 (4), 046101, 2004
2702004
Structure and energetics of azobenzene at Ag (111): Benchmarking semiempirical dispersion correction approaches
G Mercurio, ER McNellis, I Martin, S Hagen, F Leyssner, S Soubatch, ...
Physical review letters 104 (03), 2010
2652010
The Pd (100)–(5× 5) R27-O surface oxide revisited
M Todorova, E Lundgren, V Blum, A Mikkelsen, S Gray, J Gustafson, ...
Surface science 541 (1-3), 101-112, 2003
2582003
Catalysis and corrosion: the theoretical surface-science context
C Stampfl, MV Ganduglia-Pirovano, K Reuter, M Scheffler
Surface Science 500 (1-3), 368-394, 2002
2552002
Thermodynamic stability of PdO surfaces
J Rogal, K Reuter, M Scheffler
Physical Review B 69 (7), 075421, 2004
2492004
First-principles-based multiscale modelling of heterogeneous catalysis
A Bruix, JT Margraf, M Andersen, K Reuter
Nature Catalysis 2 (8), 659-670, 2019
2452019
AB Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions
K Reuter, C Stampf, M Scheffler
Handbook of materials modeling: methods, 149-194, 2005
244*2005
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Articles 1–20