دنبال کردن
Karsten Reuter
عنوان
نقل شده توسط
نقل شده توسط
سال
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
30532009
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
24472001
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
8052012
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
6412016
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
5882009
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
5472003
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
5142003
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
5002015
Charge transport in molecular materials: An assessment of computational methods‏
H Oberhofer, K Reuter, J Blumberger‏
Chemical reviews 117 (15), 10319-10357, 2017‏
4282017
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
4262017
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
4072006
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
3562004
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
3492005
A practical guide to surface kinetic Monte Carlo simulations‏
M Andersen, C Panosetti, K Reuter‏
Frontiers in chemistry 7, 202, 2019‏
2922019
First-principles-based multiscale modelling of heterogeneous catalysis‏
A Bruix, JT Margraf, M Andersen, K Reuter‏
Nature Catalysis 2 (8), 659-670, 2019‏
2902019
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
2722004
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
2672010
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
2672002
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
2662003
Thermodynamic stability of PdO surfaces‏
J Rogal, K Reuter, M Scheffler‏
Physical Review B 69 (7), 075421, 2004‏
2642004
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20