Karsten Reuter

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Matthias SchefflerDirector of NOMAD Laboratory at FHI of Max-Planck-GesellschaftVerified email at fhi-berlin.mpg.de
Harald OberhoferProfessor of Theoretical Physics, University of BayreuthVerified email at uni-bayreuth.de
Johannes T MargrafProfessor of Physical Chemistry, University of BayreuthVerified email at fhi.mpg.de
Volker BlumAssociate Professor, MEMS Department - Duke University, Durham, NCVerified email at duke.edu
Mie AndersenAssociate Professor, Aarhus UniversityVerified email at phys.au.dk
Reinhard J. MaurerProfessor, Department of Chemistry & Department of Physics, University of WarwickVerified email at warwick.ac.uk
Joerg MeyerTheoretical Chemistry, Universiteit LeidenVerified email at chem.leidenuniv.nl
Jelena JelicKITVerified email at kit.edu
Jörg BehlerRuhr-Universität BochumVerified email at ruhr-uni-bochum.de
Jutta RogalFlatiron InstituteVerified email at flatironinstitute.org
Nicolas G. HörmannGroup Leader, Fritz-Haber-Institut der Max-Planck-Gesellschaft (Berlin)Verified email at fhi-berlin.mpg.de
Catherine StampflProfessor of Physics, The University of SydneyVerified email at sydney.edu.au
Pedro L. de AndresCSICVerified email at csic.es
Alexandre TkatchenkoProfessor of Physics, University of Luxembourg; Visiting Professor, TU Berlin; APS Fellow; FRSCVerified email at uni.lu
Petra TegederProfessor for Physical Chemistry, Universität HeidelbergVerified email at uni-heidelberg.de
Hendrik H. HeenenFritz Haber Institute of the Max Planck SocietyVerified email at fhi.mpg.de
M. Veronica Ganduglia Pirovano (OR...Institute of Catalysis and Petrochemistry-CSIC (RoR: 004swtw80)Verified email at icp.csic.es
Matteo MaestriLaboratory of Catalysis and Catalytic Processes - Politecnico di MilanoVerified email at polimi.it
Vanessa Jane BukasFritz Haber Institute of the Max Planck Society, BerlinVerified email at fhi.mpg.de
Francisco J. Garcia-VidalCondensed Matter Physics Center (IFIMAC). Universidad Autonoma de Madrid, Madrid (Spain)Verified email at uam.es

Karsten Reuter

Director at Fritz-Haber-Institut der MPG

Verified email at fhi-berlin.mpg.de - Homepage

Multiscale Modeling Machine Learning Surface Science Heterogeneous Catalysis Energy Conversion


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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	3021	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	2433	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	794	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	636	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	584	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	543	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	512	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	495	2015
Charge transport in molecular materials: An assessment of computational methods H Oberhofer, K Reuter, J Blumberger Chemical reviews 117 (15), 10319-10357, 2017	421	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	418	2017
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	405	2006
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	355	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	346	2005
First-principles-based multiscale modelling of heterogeneous catalysis A Bruix, JT Margraf, M Andersen, K Reuter Nature Catalysis 2 (8), 659-670, 2019	288	2019
A practical guide to surface kinetic Monte Carlo simulations M Andersen, C Panosetti, K Reuter Frontiers in chemistry 7, 202, 2019	288	2019
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	267	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	266	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	264	2002
Thermodynamic stability of PdO surfaces J Rogal, K Reuter, M Scheffler Physical Review B 69 (7), 075421, 2004	262	2004

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