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 | 2820 | 2009 |
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 | 2367 | 2001 |
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 | 746 | 2012 |
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 | 592 | 2016 |
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 | 562 | 2009 |
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 | 527 | 2003 |
First-Principles Atomistic Thermodynamics for Oxidation Catalysis:<? format?> Surface Phase Diagrams and Catalytically Interesting Regions K Reuter, M Scheffler Physical review letters 90 (4), 046103, 2003 | 493 | 2003 |
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 | 468 | 2015 |
First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at K Reuter, M Scheffler Physical Review B—Condensed Matter and Materials Physics 73 (4), 045433, 2006 | 394 | 2006 |
Charge transport in molecular materials: An assessment of computational methods H Oberhofer, K Reuter, J Blumberger Chemical reviews 117 (15), 10319-10357, 2017 | 386 | 2017 |
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 | 371 | 2017 |
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 | 346 | 2004 |
Dissociation of 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 | 333 | 2005 |
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 | 271 | 2004 |
Structure and Energetics of Azobenzene on Ag (111):<? format?> Benchmarking Semiempirical Dispersion Correction Approaches G Mercurio, ER McNellis, I Martin, S Hagen, F Leyssner, S Soubatch, ... Physical review letters 104 (3), 036102, 2010 | 265 | 2010 |
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 | 261 | 2003 |
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 | 260 | 2002 |
Thermodynamic stability of PdO surfaces J Rogal, K Reuter, M Scheffler Physical Review B 69 (7), 075421, 2004 | 252 | 2004 |
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 | 248* | 2005 |
First-principles-based multiscale modelling of heterogeneous catalysis A Bruix, JT Margraf, M Andersen, K Reuter Nature Catalysis 2 (8), 659-670, 2019 | 246 | 2019 |