Karsten Reuter, Prof. Dr. - Publications

Affiliations: 
Chemistry Technical University Munich, Germany, München, Bayern, Germany 

277 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Bischoff F, Riss A, Michelitsch GS, Ducke J, Barth JV, Reuter K, Auwärter W. Surface-Mediated Ring-Opening and Porphyrin Deconstruction via Conformational Distortion. Journal of the American Chemical Society. PMID 34472340 DOI: 10.1021/jacs.1c05348  1
2021 Jankowski M, Saedi M, La Porta F, Manikas AC, Tsakonas C, Cingolani JS, Andersen M, de Voogd M, van Baarle GJC, Reuter K, Galiotis C, Renaud G, Konovalov OV, Groot IMN. Correction to Real-Time Multiscale Monitoring and Tailoring of Graphene Growth on Liquid Copper. Acs Nano. PMID 34240597 DOI: 10.1021/acsnano.1c05447  1
2021 Wengert S, Csányi G, Reuter K, Margraf JT. Data-efficient machine learning for molecular crystal structure prediction. Chemical Science. 12: 4536-4546. PMID 34163719 DOI: 10.1039/d0sc05765g  1
2021 Andersen M, Reuter K. Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors. Accounts of Chemical Research. 54: 2741-2749. PMID 34080415 DOI: 10.1021/acs.accounts.1c00153  1
2021 Jankowski M, Saedi M, La Porta F, Manikas AC, Tsakonas C, Cingolani JS, Andersen M, de Voogd M, van Baarle GJC, Reuter K, Galiotis C, Renaud G, Konovalov OV, Groot IMN. Real-Time Multiscale Monitoring and Tailoring of Graphene Growth on Liquid Copper. Acs Nano. PMID 34060320 DOI: 10.1021/acsnano.0c10377  1
2021 Griesser C, Li H, Wernig EM, Winkler D, Shakibi Nia N, Mairegger T, Götsch T, Schachinger T, Steiger-Thirsfeld A, Penner S, Wielend D, Egger D, Scheurer C, Reuter K, Kunze-Liebhäuser J. True Nature of the Transition-Metal Carbide/Liquid Interface Determines Its Reactivity. Acs Catalysis. 11: 4920-4928. PMID 33898080 DOI: 10.1021/acscatal.1c00415  1
2021 Kunkel C, Margraf JT, Chen K, Oberhofer H, Reuter K. Active discovery of organic semiconductors. Nature Communications. 12: 2422. PMID 33893287 DOI: 10.1038/s41467-021-22611-4  1
2021 Hörmann NG, Reuter K. Thermodynamic Cyclic Voltammograms: Peak Positions and Shapes. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 33848987 DOI: 10.1088/1361-648X/abf7a1  1
2021 Hörmann NG, Reuter K. Thermodynamic Cyclic Voltammograms Based on Calculations: Ag(111) in Halide-Containing Solutions. Journal of Chemical Theory and Computation. 17: 1782-1794. PMID 33606513 DOI: 10.1021/acs.jctc.0c01166  1
2021 Weindl R, Khare R, Kovarik L, Jentys A, Reuter K, Shi H, Lercher J. Zeolite stabilized di- and tetranuclear molybdenum sulfide clusters form stable catalytic hydrogenation sites. Angewandte Chemie (International Ed. in English). PMID 33576131 DOI: 10.1002/anie.202015769  1
2021 Margraf JT, Reuter K. Pure non-local machine-learned density functional theory for electron correlation. Nature Communications. 12: 344. PMID 33436595 DOI: 10.1038/s41467-020-20471-y  1
2020 Timmermann J, Kraushofer F, Resch N, Li P, Wang Y, Mao Z, Riva M, Lee Y, Staacke C, Schmid M, Scheurer C, Parkinson GS, Diebold U, Reuter K. IrO_{2} Surface Complexions Identified through Machine Learning and Surface Investigations. Physical Review Letters. 125: 206101. PMID 33258623 DOI: 10.1103/PhysRevLett.125.206101  1
2020 Ghan S, Kunkel C, Reuter K, Oberhofer H. Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values. Journal of Chemical Theory and Computation. PMID 33170692 DOI: 10.1021/acs.jctc.0c00887  1
2020 Stocker S, Csányi G, Reuter K, Margraf JT. Machine learning in chemical reaction space. Nature Communications. 11: 5505. PMID 33127879 DOI: 10.1038/s41467-020-19267-x  1
2020 Cingolani JS, Deimel M, Köcher S, Scheurer C, Reuter K, Andersen M. Interface between graphene and liquid Cu from molecular dynamics simulations. The Journal of Chemical Physics. 153: 074702. PMID 32828114 DOI: 10.1063/5.0020126  1
2020 Cheng B, Griffiths RR, Wengert S, Kunkel C, Stenczel T, Zhu B, Deringer VL, Bernstein N, Margraf JT, Reuter K, Csanyi G. Mapping Materials and Molecules. Accounts of Chemical Research. PMID 32794697 DOI: 10.1021/Acs.Accounts.0C00403  1
2020 Panosetti C, Engelmann A, Nemec L, Reuter K, Margraf JT. Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression. Journal of Chemical Theory and Computation. PMID 32155065 DOI: 10.1021/Acs.Jctc.9B00975  1
2020 Stuke A, Kunkel C, Golze D, Todorović M, Margraf JT, Reuter K, Rinke P, Oberhofer H. Atomic structures and orbital energies of 61,489 crystal-forming organic molecules. Scientific Data. 7: 58. PMID 32071311 DOI: 10.1038/S41597-020-0385-Y  1
2020 He T, Reuter K, Du A. Atomically dispersed asymmetric Cu–B pair on 2D carbon nitride synergistically boosts the conversion of CO into C2 products Journal of Materials Chemistry. 8: 599-606. DOI: 10.1039/C9Ta12090D  0.01
2020 Auer A, Andersen M, Wernig E, Hörmann NG, Buller N, Reuter K, Kunze-Liebhäuser J. Self-activation of copper electrodes during CO electro-oxidation in alkaline electrolyte Nature Catalysis. 3: 797-803. DOI: 10.1038/s41929-020-00505-w  0.01
2020 Hörmann NG, Marzari N, Reuter K. Electrosorption at metal surfaces from first principles Npj Computational Materials. 6. DOI: 10.1038/s41524-020-00394-4  0.01
2020 Deimel M, Reuter K, Andersen M. Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts Acs Catalysis. 10: 13729-13736. DOI: 10.1021/acscatal.0c04045  0.01
2020 Li H, Reuter K. Active-Site Computational Screening: Role of Structural and Compositional Diversity for the Electrochemical CO2 Reduction at Mo Carbide Catalysts Acs Catalysis. 10: 11814-11821. DOI: 10.1021/Acscatal.0C03249  0.01
2020 Jung H, Stocker S, Kunkel C, Oberhofer H, Han B, Reuter K, Margraf JT. Size‐Extensive Molecular Machine Learning with Global Representations Chemsystemschem. 2. DOI: 10.1002/syst.201900052  0.01
2019 Margraf JT, Reuter K. Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis. Acs Omega. 4: 3370-3379. PMID 31459551 DOI: 10.1021/acsomega.8b03200  1
2019 Gütlein P, Lang L, Reuter K, Blumberger J, Oberhofer H. Toward First-Principles-Level Polarization Energies in Force Fields: A Gaussian Basis for the Atom-Condensed Kohn-Sham Method. Journal of Chemical Theory and Computation. PMID 31276382 DOI: 10.1021/Acs.Jctc.9B00415  1
2019 Margraf JT, Kunkel C, Reuter K. Towards density functional approximations from coupled cluster correlation energy densities. The Journal of Chemical Physics. 150: 244116. PMID 31255088 DOI: 10.1063/1.5094788  1
2019 Andersen M, Panosetti C, Reuter K. A Practical Guide to Surface Kinetic Monte Carlo Simulations. Frontiers in Chemistry. 7: 202. PMID 31024891 DOI: 10.3389/Fchem.2019.00202  1
2019 Heenen HH, Scheurer C, Reuter K, Voss J, Luntz AC. Multi-Ion Conduction in LiOCl Glass Electrolytes. The Journal of Physical Chemistry Letters. PMID 30995402 DOI: 10.1021/Acs.Jpclett.9B00500  1
2019 Blowey PJ, Maurer RJ, Rochford LA, Duncan DA, Kang JH, Warr DA, Ramadan AJ, Lee TL, Thakur PK, Costantini G, Reuter K, Woodruff DP. The Structure of VOPc on Cu(111): Does V=O Point Up, or Down, or Both? The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 123: 8101-8111. PMID 30976375 DOI: 10.1021/Acs.Jpcc.8B07530  1
2019 Kunkel C, Schober C, Oberhofer H, Reuter K. Knowledge discovery through chemical space networks: the case of organic electronics. Journal of Molecular Modeling. 25: 87. PMID 30847684 DOI: 10.1007/S00894-019-3950-6  1
2019 Michelitsch GS, Reuter K. Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches. The Journal of Chemical Physics. 150: 074104. PMID 30795654 DOI: 10.1063/1.5083618  1
2019 Kick M, Reuter K, Oberhofer H. Intricacies of DFT+U, not only in a Numeric Atom Centered Orbital Framework. Journal of Chemical Theory and Computation. PMID 30735386 DOI: 10.1021/Acs.Jctc.8B01211  1
2019 Hille C, Ringe S, Deimel M, Kunkel C, Acree WE, Reuter K, Oberhofer H. Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme. The Journal of Chemical Physics. 150: 041710. PMID 30709294 DOI: 10.1063/1.5050938  1
2019 Lian T, Koper MTM, Reuter K, Subotnik JE. Special Topic on Interfacial Electrochemistry and Photo(electro)catalysis. The Journal of Chemical Physics. 150: 041401. PMID 30709260 DOI: 10.1063/1.5088351  0.01
2019 Maurer RJ, Reuter K. Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 31: 044003. PMID 30523934 DOI: 10.1088/1361-648X/Aaf0E1  1
2019 Opalka D, Scheurer C, Reuter K. Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers Acs Catalysis. 9: 4944-4950. DOI: 10.1021/Acscatal.9B00796  0.01
2019 Andersen M, Levchenko SV, Scheffler M, Reuter K. Beyond Scaling Relations for the Description of Catalytic Materials Acs Catalysis. 9: 2752-2759. DOI: 10.1021/Acscatal.8B04478  0.01
2019 Andersen M, Cingolani JS, Reuter K. Ab Initio Thermodynamics of Hydrocarbons Relevant to Graphene Growth at Solid and Liquid Cu Surfaces The Journal of Physical Chemistry C. 123: 22299-22310. DOI: 10.1021/Acs.Jpcc.9B05642  0.01
2019 Plaisance CP, Beinlich SD, Reuter K. Kinetics-Based Computational Catalyst Design Strategy for the Oxygen Evolution Reaction on Transition-Metal Oxide Surfaces Journal of Physical Chemistry C. 123: 8287-8303. DOI: 10.1021/Acs.Jpcc.8B08549  1
2019 Kunkel C, Schober C, Margraf JT, Reuter K, Oberhofer H. Finding the Right Bricks for Molecular Legos: A Data Mining Approach to Organic Semiconductor Design Chemistry of Materials. 31: 969-978. DOI: 10.1021/Acs.Chemmater.8B04436  0.01
2019 Kůs P, Marek A, Köcher S, Kowalski H, Carbogno C, Scheurer C, Reuter K, Scheffler M, Lederer H. Optimizations of the eigensolvers in the ELPA library Parallel Computing. 85: 167-177. DOI: 10.1016/j.parco.2019.04.003  0.01
2019 Alvermann A, Basermann A, Bungartz H, Carbogno C, Ernst D, Fehske H, Futamura Y, Galgon M, Hager G, Huber S, Huckle T, Ida A, Imakura A, Kawai M, Köcher S, ... ... Reuter K, et al. Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects Japan Journal of Industrial and Applied Mathematics. 36: 699-717. DOI: 10.1007/S13160-019-00360-8  1
2019 Laha S, Lee Y, Podjaski F, Weber D, Duppel V, Schoop LM, Pielnhofer F, Scheurer C, Müller K, Starke U, Reuter K, Lotsch BV. Oxygen Evolution Catalysis: Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium (Adv. Energy Mater. 15/2019) Advanced Energy Materials. 9: 1970048. DOI: 10.1002/Aenm.201970048  0.01
2019 Laha S, Lee Y, Podjaski F, Weber D, Duppel V, Schoop LM, Pielnhofer F, Scheurer C, Müller K, Starke U, Reuter K, Lotsch BV. Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium Advanced Energy Materials. 9: 1803795. DOI: 10.1002/Aenm.201803795  0.01
2018 Köcher SS, Schleker PPM, Graf MF, Eichel RA, Reuter K, Granwehr J, Scheurer C. Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations. Journal of Magnetic Resonance (San Diego, Calif. : 1997). 297: 33-41. PMID 30347386 DOI: 10.1016/J.Jmr.2018.10.003  0.01
2018 Schaub TA, Margraf JT, Jasti R, Zakharov L, Reuter K. Strain-promoted reactivity of alkyne-containing cycloparaphenylenes. Angewandte Chemie (International Ed. in English). PMID 30324747 DOI: 10.1002/Anie.201808611  1
2018 Uphoff M, Michelitsch GS, Hellwig R, Reuter K, Brune H, Klappenberger F, Barth JV. Assembly of Robust Holmium-Directed 2D Metal-Organic Coordination Complexes and Networks on the Ag(100) Surface. Acs Nano. PMID 30296056 DOI: 10.1021/Acsnano.8B06704  1
2018 Margraf JT, Reuter K. Making the Coupled Cluster Correlation Energy Machine-Learnable. The Journal of Physical Chemistry. A. PMID 29985611 DOI: 10.1021/Acs.Jpca.8B04455  1
2018 Li X, Curtis FS, Rose T, Schober C, Vazquez-Mayagoitia A, Reuter K, Oberhofer H, Marom N. Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation. The Journal of Chemical Physics. 148: 241701. PMID 29960303 DOI: 10.1063/1.5014038  1
2018 Lischka M, Michelitsch GS, Martsinovich N, Eichhorn J, Rastgoo-Lahrood A, Strunskus T, Breuer R, Reuter K, Schmittel M, Lackinger M. Remote functionalization in surface-assisted dehalogenation by conformational mechanics: organometallic self-assembly of 3,3',5,5'-tetrabromo-2,2',4,4',6,6'-hexafluorobiphenyl on Ag(111). Nanoscale. PMID 29905751 DOI: 10.1039/C8Nr01987H  1
2018 Angı A, Sinelnikov R, Heenen H, Meldrum A, Veinot J, Scheurer C, Reuter K, Ashkenazi O, Azulay D, Balberg I, Millo O, Rieger B. The influence of conjugated alkynyl(aryl) surface groups on the optical properties of silicon nanocrystals: photoluminescence through in-gap states. Nanotechnology. PMID 29862985 DOI: 10.1088/1361-6528/Aac9Ef  1
2018 Schreiber MW, Plaisance CP, Baumgärtl M, Reuter K, Jentys A, Bermejo-Deval R, Lercher JA. Lewis-Brønsted acid pairs in Ga/H-ZSM-5 to catalyze dehydrogenation of light alkanes. Journal of the American Chemical Society. PMID 29488757 DOI: 10.1021/Jacs.7B12901  1
2018 Döpking S, Plaisance CP, Strobusch D, Reuter K, Scheurer C, Matera S. Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach. The Journal of Chemical Physics. 148: 034102. PMID 29352783 DOI: 10.1063/1.5004770  1
2018 Eckhard JF, Neuwirth D, Panosetti C, Oberhofer H, Reuter K, Tschurl M, Heiz U. Consecutive reactions of small, free tantalum clusters with dioxygen controlled by relaxation dynamics. Physical Chemistry Chemical Physics : Pccp. 19: 5985-5993. PMID 28181608 DOI: 10.1039/C6Cp07631A  0.01
2018 Liu Z, Stecher T, Oberhofer H, Reuter K, Scheurer C. Response properties at the dynamic water/dichloroethane liquid–liquid interface Molecular Physics. 116: 3409-3416. DOI: 10.1080/00268976.2018.1504132  1
2018 Franz M, Panosetti C, Große J, Amrhein T, Reuter K, Dähne M. Atomic scale switches based on self-assembled surface magic clusters Applied Physics Letters. 112: 253103. DOI: 10.1063/1.5036946  1
2018 Andersen M, Yu X, Kick M, Wang Y, Wöll C, Reuter K. Infrared Reflection–Absorption Spectroscopy and Density Functional Theory Investigations of Ultrathin ZnO Films Formed on Ag(111) Journal of Physical Chemistry C. 122: 4963-4971. DOI: 10.1021/Acs.Jpcc.8B00158  1
2018 Rötzer MD, Krause M, Crampton AS, Mitterreiter E, Heenen HH, Schweinberger FF, Reuter K, Heiz U. Surface Chemistry of 1- and 3-Hexyne on Pt(111): Desorption, Decomposition, and Dehydrocyclization The Journal of Physical Chemistry C. 122: 4428-4436. DOI: 10.1021/Acs.Jpcc.7B12518  0.01
2018 Yao Z, Reuter K. First‐Principles Computational Screening of Dopants to Improve the Deacon Process over RuO2 Chemcatchem. 10: 465-469. DOI: 10.1002/Cctc.201701313  0.04
2017 Rittmeyer SP, Meyer J, Reuter K. Nonadiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence. Physical Review Letters. 119: 176808. PMID 29219436 DOI: 10.1103/Physrevlett.119.176808  1
2017 Lorenzi JM, Stecher T, Reuter K, Matera S. Local-metrics error-based Shepard interpolation as surrogate for highly non-linear material models in high dimensions. The Journal of Chemical Physics. 147: 164106. PMID 29096493 DOI: 10.1063/1.4997286  1
2017 Andersen M, Plaisance CP, Reuter K. Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo. The Journal of Chemical Physics. 147: 152705. PMID 29055323 DOI: 10.1063/1.4989511  1
2017 Schott V, Oberhofer H, Birkner A, Xu M, Wang Y, Muhler M, Reuter K, Wöll C. Corrigendum: Chemical Activity of Thin Oxide Layers: Strong Interactions with the Support Yield a New Thin-Film Phase of ZnO. Angewandte Chemie (International Ed. in English). 56: 12399. PMID 28961389 DOI: 10.1002/anie.201708864  1
2017 Sinstein M, Scheurer C, Matera S, Blum V, Reuter K, Oberhofer H. An efficient implicit solvation method for full potential DFT. Journal of Chemical Theory and Computation. PMID 28910530 DOI: 10.1021/Acs.Jctc.7B00297  1
2017 Medishetty R, Nemec L, Nalla V, Henke S, Samoc M, Reuter K, Fischer RA. Multi-Photon Absorption in Metal-Organic Frameworks. Angewandte Chemie (International Ed. in English). PMID 28898510 DOI: 10.1002/Anie.201706492  1
2017 Liu Z, Timmermann J, Reuter K, Scheurer C. Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons. The Journal of Physical Chemistry. B. PMID 28832148 DOI: 10.1021/Acs.Jpcb.7B06709  1
2017 Plaisance CP, van Santen RA, Reuter K. Constrained-Orbital Density Functional Theory - Computational Method and Applications to Surface Chemical Processes. Journal of Chemical Theory and Computation. PMID 28657733 DOI: 10.1021/Acs.Jctc.7B00362  1
2017 Oberhofer H, Reuter K, Blumberger J. Charge Transport in Molecular Materials: An Assessment of Computational Methods. Chemical Reviews. 117: 10319-10357. PMID 28644623 DOI: 10.1021/Acs.Chemrev.7B00086  1
2017 Liu Y, Müller S, Berger D, Jelic J, Reuter K, Tonigold M, Sanchez-Sanchez M, Lercher JA. Corrigendum: Formation Mechanism of the First Carbon-Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie (International Ed. in English). 56: 7342. PMID 28597523 DOI: 10.1002/anie.201704600  1
2017 Diller K, Maurer RJ, Müller M, Reuter K. Interpretation of x-ray absorption spectroscopy in the presence of surface hybridization. The Journal of Chemical Physics. 146: 214701. PMID 28576083 DOI: 10.1063/1.4984072  1
2017 Heenen HH, Scheurer C, Reuter K. Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials. Nano Letters. 17: 3884-3888. PMID 28514174 DOI: 10.1021/Acs.Nanolett.7B01400  1
2017 Ringe S, Oberhofer H, Reuter K. Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions. The Journal of Chemical Physics. 146: 134103. PMID 28390359 DOI: 10.1063/1.4978850  1
2017 Kalz KF, Kraehnert R, Dvoyashkin M, Dittmeyer R, Gläser R, Krewer U, Reuter K, Grunwaldt JD. Future Challenges in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions. Chemcatchem. 9: 17-29. PMID 28239429 DOI: 10.1002/Cctc.201600996  0.01
2017 Medishetty R, Nalla V, Nemec L, Henke S, Mayer D, Sun H, Reuter K, Fischer RA. A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal-Organic Frameworks. Advanced Materials (Deerfield Beach, Fla.). PMID 28218491 DOI: 10.1002/Adma.201605637  1
2017 Reuter K, Plaisance CP, Oberhofer H, Andersen M. Perspective: On the active site model in computational catalyst screening. The Journal of Chemical Physics. 146: 040901. PMID 28147553 DOI: 10.1063/1.4974931  1
2017 Bukas VJ, Reuter K. Phononic dissipation during "hot" adatom motion: A QM/Me study of O2 dissociation at Pd surfaces. The Journal of Chemical Physics. 146: 014702. PMID 28063428 DOI: 10.1063/1.4973244  1
2017 Bhattacharya S, Berger D, Reuter K, Ghiringhelli LM, Levchenko SV. Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces Physical Review Materials. 1. DOI: 10.1103/Physrevmaterials.1.071601  0.01
2017 Rittmeyer SP, Bukas VJ, Reuter K. Energy dissipation at metal surfaces Advances in Physics: X. 3: 1381574. DOI: 10.1080/23746149.2017.1381574  0.01
2017 Andersen M, Medford AJ, Nørskov JK, Reuter K. Scaling-Relation-Based Analysis of Bifunctional Catalysis: The Case for Homogeneous Bimetallic Alloys Acs Catalysis. 7: 3960-3967. DOI: 10.1021/Acscatal.7B00482  0.01
2017 Stegmaier S, Voss J, Reuter K, Luntz AC. Li+ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li3OCl Electrolyte Chemistry of Materials. 29: 4330-4340. DOI: 10.1021/Acs.Chemmater.7B00659  0.01
2017 Bukas VJ, Reuter K. A comparative study of atomic oxygen adsorption at Pd surfaces from Density Functional Theory Surface Science. 658: 38-45. DOI: 10.1016/J.Susc.2017.01.001  0.01
2017 Schott V, Oberhofer H, Birkner A, Xu M, Wang Y, Muhler M, Reuter K, Wöll C. Berichtigung: Chemische Aktivität von dünnen Oxidschichten: Starke Träger- Wechselwirkungen ergeben eine neue ZnO-Dünnfilmphase Angewandte Chemie. 129: 12571-12571. DOI: 10.1002/Ange.201708864  0.01
2017 Medishetty R, Nemec L, Nalla V, Henke S, Samoć M, Reuter K, Fischer RA. Multiphotonenabsorption in Metall-organischen Gerüstverbindungen Angewandte Chemie. 129: 14938-14943. DOI: 10.1002/Ange.201706492  0.01
2017 Medishetty R, Nalla V, Nemec L, Henke S, Mayer D, Sun H, Reuter K, Fischer RA. Metal–Organic Frameworks: A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal–Organic Frameworks (Adv. Mater. 17/2017) Advanced Materials. 29. DOI: 10.1002/Adma.201770112  1
2016 Stecher T, Reuter K, Oberhofer H. First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO_{2}(110). Physical Review Letters. 117: 276001. PMID 28084745 DOI: 10.1103/Physrevlett.117.276001  1
2016 Rittmeyer SP, Ward DJ, Gütlein P, Ellis J, Allison W, Reuter K. Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs. Physical Review Letters. 117: 196001. PMID 27858423 DOI: 10.1103/Physrevlett.117.196001  1
2016 Bukas VJ, Reuter K. Hot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First-Principles Study of the Equilibration Dynamics of Exothermic Surface Reactions. Physical Review Letters. 117: 146101. PMID 27740834 DOI: 10.1103/Physrevlett.117.146101  1
2016 Kubas AM, Berger D, Oberhofer H, Maganas D, Reuter K, Neese F. Surface Adsorption Energetics Studied with "Gold Standard" Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110). The Journal of Physical Chemistry Letters. PMID 27690453 DOI: 10.1021/Acs.Jpclett.6B01845  1
2016 Schober C, Reuter K, Oberhofer H. Virtual Screening for High Carrier Mobility in Organic Semiconductors. The Journal of Physical Chemistry Letters. 7: 3973-3977. PMID 27661442 DOI: 10.1021/Acs.Jpclett.6B01657  1
2016 Krautgasser K, Panosetti C, Palagin D, Reuter K, Maurer RJ. Global structure search for molecules on surfaces: Efficient sampling with curvilinear coordinates. The Journal of Chemical Physics. 145: 084117. PMID 27586914 DOI: 10.1063/1.4961259  1
2016 Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, ... ... Reuter K, et al. Report on the sixth blind test of organic crystal structure prediction methods. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 72: 439-59. PMID 27484368 DOI: 10.1107/S2052520616007447  1
2016 Stöhr M, Michelitsch GS, Tully JC, Reuter K, Maurer RJ. Communication: Charge-population based dispersion interactions for molecules and materials. The Journal of Chemical Physics. 144: 151101. PMID 27389199 DOI: 10.1063/1.4947214  1
2016 Ringe S, Oberhofer H, Hille C, Matera S, Reuter K. Function-Space-Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT. Journal of Chemical Theory and Computation. 12: 4052-66. PMID 27323006 DOI: 10.1021/Acs.Jctc.6B00435  1
2016 Scheil K, Gopakumar TG, Bahrenburg J, Temps F, Maurer RJ, Reuter K, Berndt R. Switching of an Azobenzene-Tripod Molecule on Ag(111). The Journal of Physical Chemistry Letters. 7: 2080-4. PMID 27193044 DOI: 10.1021/Acs.Jpclett.6B01011  1
2016 Plaisance CP, Reuter K, van Santen RA. Quantum chemistry of the oxygen evolution reaction on cobalt(ii,iii) oxide - implications for designing the optimal catalyst. Faraday Discussions. 188: 199-226. PMID 27108887 DOI: 10.1039/C5Fd00213C  1
2016 Maurer RJ, Liu W, Poltavsky I, Stecher T, Oberhofer H, Reuter K, Tkatchenko A. Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111). Physical Review Letters. 116: 146101. PMID 27104719 DOI: 10.1103/Physrevlett.116.146101  1
2016 Liu Y, Müller S, Berger D, Jelic J, Reuter K, Tonigold M, Sanchez-Sanchez M, Lercher JA. Formation Mechanism of the First Carbon-Carbon Bond and the First Olefin in the Methanol Conversion into Hydrocarbons. Angewandte Chemie (International Ed. in English). PMID 27037603 DOI: 10.1002/Anie.201511678  1
2016 Andersen M, Medford AJ, Nørskov JK, Reuter K. Analyzing the Case for Bifunctional Catalysis. Angewandte Chemie (International Ed. in English). 55: 5210-4. PMID 27005967 DOI: 10.1002/Anie.201601049  1
2016 Schober C, Reuter K, Oberhofer H. Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values. The Journal of Chemical Physics. 144: 054103. PMID 26851904 DOI: 10.1063/1.4940920  1
2016 Lloyd JA, Papageorgiou AC, Fischer S, Oh SC, Saǧlam Ö, Diller K, Duncan DA, Allegretti F, Klappenberger F, Stöhr M, Maurer RJ, Reuter K, Reichert J, Barth JV. Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111). Nano Letters. PMID 26849384 DOI: 10.1021/Acs.Nanolett.5B05026  1
2016 Karan S, Li N, Zhang Y, He Y, Hong IP, Song H, Lü JT, Wang Y, Peng L, Wu K, Michelitsch GS, Maurer RJ, Diller K, Reuter K, Weismann A, et al. Spin Manipulation by Creation of Single-Molecule Radical Cations. Physical Review Letters. 116: 027201. PMID 26824562 DOI: 10.1103/Physrevlett.116.027201  1
2016 Müller M, Diller K, Maurer RJ, Reuter K. Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111). The Journal of Chemical Physics. 144: 024701. PMID 26772581 DOI: 10.1063/1.4938259  1
2016 Verbiest GJ, Stampfer C, Huber SE, Andersen M, Reuter K. Interplay between nanometer-scale strain variations and externally applied strain in graphene Physical Review B. 93. DOI: 10.1103/Physrevb.93.195438  0.01
2016 Schober C, Reuter K, Oberhofer H. Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values Journal of Chemical Physics. 144. DOI: 10.1063/1.4940920  1
2016 Müller M, Diller K, Maurer RJ, Reuter K. Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111) Journal of Chemical Physics. 144. DOI: 10.1063/1.4938259  1
2016 Ferreira AR, Reuter K, Scheurer C. DFT simulations of 7Li solid state NMR spectral parameters and Li+ ion migration barriers in Li2ZrO3 Rsc Advances. 6: 41015-41024. DOI: 10.1039/C6Ra03339C  0.01
2016 Lorenzi JM, Matera S, Reuter K. Synergistic Inhibition of Oxide Formation in Oxidation Catalysis: A First-Principles Kinetic Monte Carlo Study of NO + CO Oxidation at Pd(100) Acs Catalysis. 6: 5191-5197. DOI: 10.1021/Acscatal.6B01344  0.04
2016 Ferreira AR, Reuter K, Scheurer C. Toward Routine Gauge-Including Projector Augmented-Wave Calculations for Metallic Systems: The Case of ScT2Al (T = Ni, Pd, Pt, Cu, Ag, Au) Heusler Phases The Journal of Physical Chemistry C. 120: 25530-25540. DOI: 10.1021/Acs.Jpcc.6B08418  0.01
2016 Maurer RJ, Ruiz VG, Camarillo-Cisneros J, Liu W, Ferri N, Reuter K, Tkatchenko A. Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory Progress in Surface Science. 91: 72-100. DOI: 10.1016/J.Progsurf.2016.05.001  0.01
2016 Dogan B, Schneider J, Reuter K. In silico dissolution rates of pharmaceutical ingredients Chemical Physics Letters. 662: 52-55. DOI: 10.1016/J.Cplett.2016.09.020  1
2016 Reuter K. Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis Catalysis Letters. 146: 541-563. DOI: 10.1007/S10562-015-1684-3  0.01
2015 Hahn MW, Jelic J, Berger E, Reuter K, Jentys A, Lercher JA. Role of Amine Functionality for CO2 Chemisorption on Silica. The Journal of Physical Chemistry. B. PMID 26700549 DOI: 10.1021/Acs.Jpcb.5B10012  1
2015 Wang T, Reuter K. Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111). The Journal of Chemical Physics. 143: 204702. PMID 26627966 DOI: 10.1063/1.4936354  1
2015 Luntz AC, Voss J, Reuter K. Interfacial Challenges in Solid-State Li Ion Batteries. The Journal of Physical Chemistry Letters. 4599-4604. PMID 26551954 DOI: 10.1021/Acs.Jpclett.5B02352  1
2015 Panosetti C, Krautgasser K, Palagin D, Reuter K, Maurer RJ. Global materials structure search with chemically-motivated coordinates. Nano Letters. PMID 26444084 DOI: 10.1021/Acs.Nanolett.5B03388  1
2015 Willenbockel M, Maurer RJ, Bronner C, Schulze M, Stadtmüller B, Soubatch S, Tegeder P, Reuter K, Stefan Tautz F. Coverage-driven dissociation of azobenzene on Cu(111): a route towards defined surface functionalization. Chemical Communications (Cambridge, England). 51: 15324-7. PMID 26340405 DOI: 10.1039/C5Cc05003K  1
2015 Rittmeyer SP, Meyer J, Juaristi JI, Reuter K. Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation. Physical Review Letters. 115: 046102. PMID 26252696 DOI: 10.1103/Physrevlett.115.046102  1
2015 Bukas VJ, Mitra S, Meyer J, Reuter K. Fingerprints of energy dissipation for exothermic surface chemical reactions: O2 on Pd(100). The Journal of Chemical Physics. 143: 034705. PMID 26203040 DOI: 10.1063/1.4926989  1
2015 Wang Z, Heinke L, Jelic J, Cakici M, Dommaschk M, Maurer RJ, Oberhofer H, Grosjean S, Herges R, Bräse S, Reuter K, Wöll C. Photoswitching in nanoporous, crystalline solids: an experimental and theoretical study for azobenzene linkers incorporated in MOFs. Physical Chemistry Chemical Physics : Pccp. 17: 14582-7. PMID 25966648 DOI: 10.1039/C5Cp01372K  1
2015 Denysenko D, Jelic J, Reuter K, Volkmer D. Postsynthetic Metal and Ligand Exchange in MFU-4l: A Screening Approach toward Functional Metal-Organic Frameworks Comprising Single-Site Active Centers. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 8188-99. PMID 25882594 DOI: 10.1002/Chem.201406564  1
2015 Berger D, Oberhofer H, Reuter K. First-principles embedded-cluster calculations of the neutral and charged oxygen vacancy at the rutileTiO2(110) surface Physical Review B. 92. DOI: 10.1103/Physrevb.92.075308  0.01
2015 Hoffmann MJ, Scheffler M, Reuter K. Multi-lattice kinetic Monte Carlo simulations from first principles: Reduction of the Pd(100) surface oxide by CO Acs Catalysis. 5: 1199-1209. DOI: 10.1021/Cs501352T  1
2015 Matera S, Blomberg S, Hoffmann MJ, Zetterberg J, Gustafson J, Lundgren E, Reuter K. Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling Acs Catalysis. 5: 4514-4518. DOI: 10.1021/Acscatal.5B00858  1
2015 Blobner F, Abufager PN, Han R, Bauer J, Duncan DA, Maurer RJ, Reuter K, Feulner P, Allegretti F. Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure, and Stability Journal of Physical Chemistry C. 119: 15455-15468. DOI: 10.1021/Acs.Jpcc.5B04351  1
2015 Denysenko D, Jelic J, Magdysyuk OV, Reuter K, Volkmer D. Elucidating Lewis acidity of metal sites in MFU-4l metal-organic frameworks: N2O and CO2 adsorption in MFU-4l, CuI-MFU-4l and Li-MFU-4l Microporous and Mesoporous Materials. DOI: 10.1016/J.Micromeso.2015.03.014  1
2015 García-Mota M, Rieger M, Reuter K. Ab initio prediction of the equilibrium shape of supported Ag nanoparticles on α-Al 2 O 3 (0 0 0 1) Journal of Catalysis. 321: 1-6. DOI: 10.1016/J.Jcat.2014.10.009  0.01
2014 Schneider J, Reuter K. Efficient Calculation of Microscopic Dissolution Rate Constants: The Aspirin-Water Interface. The Journal of Physical Chemistry Letters. 5: 3859-62. PMID 26278761 DOI: 10.1021/Jz501939C  1
2014 Diller K, Klappenberger F, Allegretti F, Papageorgiou AC, Fischer S, Duncan DA, Maurer RJ, Lloyd JA, Oh SC, Reuter K, Barth JV. Temperature-dependent templated growth of porphine thin films on the (111) facets of copper and silver. The Journal of Chemical Physics. 141: 144703. PMID 25318734 DOI: 10.1063/1.4896605  1
2014 Schneider J, Zheng C, Reuter K. Thermodynamics of surface defects at the aspirin/water interface. The Journal of Chemical Physics. 141: 124702. PMID 25273456 DOI: 10.1063/1.4895906  1
2014 Savoca M, Langer J, Harding DJ, Palagin D, Reuter K, Dopfer O, Fielicke A. Vibrational spectra and structures of bare and Xe-tagged cationic Si(n)O(m)⁺ clusters. The Journal of Chemical Physics. 141: 104313. PMID 25217922 DOI: 10.1063/1.4894406  1
2014 Berger D, Logsdail AJ, Oberhofer H, Farrow MR, Catlow CR, Sherwood P, Sokol AA, Blum V, Reuter K. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. The Journal of Chemical Physics. 141: 024105. PMID 25027997 DOI: 10.1063/1.4885816  1
2014 Denysenko D, Grzywa M, Jelic J, Reuter K, Volkmer D. Scorpionate-type coordination in MFU-4l metal-organic frameworks: small-molecule binding and activation upon the thermally activated formation of open metal sites. Angewandte Chemie (International Ed. in English). 53: 5832-6. PMID 24846505 DOI: 10.1002/Anie.201310004  1
2014 Goikoetxea I, Meyer J, Juaristi JI, Alducin M, Reuter K. Role of physisorption states in molecular scattering: a semilocal density-functional theory study on O2/Ag(111). Physical Review Letters. 112: 156101. PMID 24785056 DOI: 10.1103/Physrevlett.112.156101  0.01
2014 Meyer J, Reuter K. Modeling heat dissipation at the nanoscale: an embedding approach for chemical reaction dynamics on metal surfaces. Angewandte Chemie (International Ed. in English). 53: 4721-4. PMID 24683061 DOI: 10.1002/Anie.201400066  1
2014 Mercurio G, Maurer RJ, Hagen S, Leyssner F, Meyer J, Tegeder P, Soubatch S, Reuter K, Tautz FS. X-ray standing wave simulations based on Fourier vector analysis as a method to retrieve complex molecular adsorption geometries Frontiers of Physics. 2: 1-13. DOI: 10.3389/Fphy.2014.00002  1
2014 Zaum C, Meyer J, Reuter K, Morgenstern K. Quantitative determination of a nano-object's atom density without atomic resolution Physical Review B. 90. DOI: 10.1103/Physrevb.90.165418  0.01
2014 Savoca M, Langer J, Harding DJ, Palagin D, Reuter K, Dopfer O, Fielicke A. Vibrational spectra and structures of bare and Xe-tagged cationic SinOm + clusters Journal of Chemical Physics. 141. DOI: 10.1063/1.4894406  1
2014 Huck JM, Lin LC, Berger AH, Shahrak MN, Martin RL, Bhown AS, Haranczyk M, Reuter K, Smit B. Evaluating different classes of porous materials for carbon capture Energy and Environmental Science. 7: 4132-4146. DOI: 10.1039/C4Ee02636E  1
2014 Matera S, Maestri M, Cuoci A, Reuter K. Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics Acs Catalysis. 4: 4081-4092. DOI: 10.1021/Cs501154E  0.01
2014 Greiner M, Elts E, Schneider J, Reuter K, Briesen H. Dissolution study of active pharmaceutical ingredients using molecular dynamics simulations with classical force fields Journal of Crystal Growth. 405: 122-130. DOI: 10.1016/J.Jcrysgro.2014.07.046  1
2014 Hoffmann MJ, Matera S, Reuter K. Kmos: A lattice kinetic Monte Carlo framework Computer Physics Communications. 185: 2138-2150. DOI: 10.1016/J.Cpc.2014.04.003  1
2014 Hoffmann MJ, Reuter K. CO oxidation on Pd(100) versus PdO(101)- (√5 × √5)R27°: First-principles kinetic phase diagrams and bistability conditions Topics in Catalysis. 57: 159-170. DOI: 10.1007/S11244-013-0172-5  1
2014 Meyer J, Reuter K. Modellierung von Wärmedissipation auf der Nanoskala: ein Einbettungsansatz für chemische Reaktionen auf Metalloberflächen Angewandte Chemie. 126: 4813-4816. DOI: 10.1002/Ange.201400066  0.01
2013 Blomberg S, Hoffmann MJ, Gustafson J, Martin NM, Fernandes VR, Borg A, Liu Z, Chang R, Matera S, Reuter K, Lundgren E. In situ x-ray photoelectron spectroscopy of model catalysts: at the edge of the gap. Physical Review Letters. 110: 117601. PMID 25166577 DOI: 10.1103/Physrevlett.110.117601  1
2013 Schott V, Oberhofer H, Birkner A, Xu M, Wang Y, Muhler M, Reuter K, Wöll C. Chemical activity of thin oxide layers: strong interactions with the support yield a new thin-film phase of ZnO. Angewandte Chemie (International Ed. in English). 52: 11925-9. PMID 24105810 DOI: 10.1002/Anie.201302315  1
2013 Gopakumar TG, Davran-Candan T, Bahrenburg J, Maurer RJ, Temps F, Reuter K, Berndt R. Broken symmetry of an adsorbed molecular switch determined by scanning tunneling spectroscopy. Angewandte Chemie (International Ed. in English). 52: 11007-10. PMID 24014126 DOI: 10.1002/Anie.201305027  1
2013 Oberhofer H, Reuter K. First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts. The Journal of Chemical Physics. 139: 044710. PMID 23902006 DOI: 10.1063/1.4816484  1
2013 Maurer RJ, Reuter K. Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT). The Journal of Chemical Physics. 139: 014708. PMID 23822321 DOI: 10.1063/1.4812398  1
2013 Sirtl T, Jelic J, Meyer J, Das K, Heckl WM, Moritz W, Rundgren J, Schmittel M, Reuter K, Lackinger M. Adsorption structure determination of a large polyaromatic trithiolate on Cu(111): combination of LEED-I(V) and DFT-vdW. Physical Chemistry Chemical Physics : Pccp. 15: 11054-60. PMID 23714784 DOI: 10.1039/C3Cp50752A  1
2013 Gahl C, Brete D, Leyssner F, Koch M, McNellis ER, Mielke J, Carley R, Grill L, Reuter K, Tegeder P, Weinelt M. Coverage- and temperature-controlled isomerization of an imine derivative on Au(111). Journal of the American Chemical Society. 135: 4273-81. PMID 23368933 DOI: 10.1021/Ja309330E  1
2013 Palagin D, Reuter K. MSi₂₀H₂₀ aggregates: from simple building blocks to highly magnetic functionalized materials. Acs Nano. 7: 1763-8. PMID 23339372 DOI: 10.1021/Nn3058888  1
2013 Sirtl T, Schlögl S, Rastgoo-Lahrood A, Jelic J, Neogi S, Schmittel M, Heckl WM, Reuter K, Lackinger M. Control of intermolecular bonds by deposition rates at room temperature: hydrogen bonds versus metal coordination in trinitrile monolayers. Journal of the American Chemical Society. 135: 691-5. PMID 23249218 DOI: 10.1021/Ja306834A  1
2013 Bukas VJ, Meyer J, Alducin M, Reuter K. Ready, Set and no Action: A Static Perspective on Potential Energy Surfaces commonly used in Gas-Surface Dynamics Zeitschrift FüR Physikalische Chemie. 227. DOI: 10.1524/Zpch.2013.0410  0.01
2013 Blomberg S, Hoffmann MJ, Gustafson J, Martin NM, Fernandes VR, Borg A, Liu Z, Chang R, Matera S, Reuter K, Lundgren E. In situ x-ray photoelectron spectroscopy of model catalysts: At the edge of the gap Physical Review Letters. 110. DOI: 10.1103/PhysRevLett.110.117601  1
2013 Mercurio G, Maurer RJ, Liu W, Hagen S, Leyssner F, Tegeder P, Meyer J, Tkatchenko A, Soubatch S, Reuter K, Tautz FS. Quantification of finite-temperature effects on adsorption geometries of π-conjugated molecules: Azobenzene/Ag(111) Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.035421  1
2013 Jelic J, Denysenko D, Volkmer D, Reuter K. Computational screening study towards redox-active metal-organic frameworks New Journal of Physics. 15. DOI: 10.1088/1367-2630/15/11/115004  1
2013 Abufager PN, Zampieri G, Reuter K, Martiarena ML, Busnengo HF. Long-Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages The Journal of Physical Chemistry C. 118: 290-297. DOI: 10.1021/Jp408340D  0.01
2013 Palagin D, Teufl T, Reuter K. Multidoping of Si Cages: High Spin States beyond the Single-Dopant Septet Limit The Journal of Physical Chemistry C. 117: 16182-16186. DOI: 10.1021/Jp4057863  0.01
2013 Wang T, Jelic J, Rosenthal D, Reuter K. Exploring pretreatment-morphology relationships: AbInitio wulff construction for RuO2 nanoparticles under oxidising conditions Chemcatchem. 5: 3398-3403. DOI: 10.1002/Cctc.201300168  1
2013 Schott V, Oberhofer H, Birkner A, Xu M, Wang Y, Muhler M, Reuter K, Wöll C. Chemical activity of thin oxide layers: Strong interactions with the support yield a new thin-film phase of zno Angewandte Chemie - International Edition. 52: 11925-11929. DOI: 10.1002/anie.201302315  1
2013 Schott V, Oberhofer H, Birkner A, Xu M, Wang Y, Muhler M, Reuter K, Wöll C. Chemische Aktivität von dünnen Oxidschichten: Starke Träger- Wechselwirkungen ergeben eine neue ZnO-Dünnfilmphase Angewandte Chemie. 125: 12143-12147. DOI: 10.1002/Ange.201302315  0.01
2012 Maurer RJ, Reuter K. Bistability loss as a key feature in azobenzene (non-)switching on metal surfaces. Angewandte Chemie (International Ed. in English). 51: 12009-11. PMID 23097238 DOI: 10.1002/Anie.201205718  1
2012 Brete D, Przyrembel D, Eickhoff C, Carley R, Freyer W, Reuter K, Gahl C, Weinelt M. Mixed self-assembled monolayers of azobenzene photoswitches with trifluoromethyl and cyano end groups. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 24: 394015. PMID 22964547 DOI: 10.1088/0953-8984/24/39/394015  1
2012 Denysenko D, Werner T, Grzywa M, Puls A, Hagen V, Eickerling G, Jelic J, Reuter K, Volkmer D. Reversible gas-phase redox processes catalyzed by Co-exchanged MFU-4l(arge). Chemical Communications (Cambridge, England). 48: 1236-8. PMID 22179398 DOI: 10.1039/C2Cc16235K  1
2012 Palagin D, Reuter K. Evaluation of endohedral doping of hydrogenated Si fullerenes as a route to magnetic Si building blocks Physical Review B. 86. DOI: 10.1103/Physrevb.86.045416  0.01
2012 Ren X, Rinke P, Blum V, Wieferink J, Tkatchenko A, Sanfilippo A, Reuter K, Scheffler M. Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions New Journal of Physics. 14. DOI: 10.1088/1367-2630/14/5/053020  1
2012 Goikoetxea I, Beltrán J, Meyer J, Iñaki Juaristi J, Alducin M, Reuter K. Non-adiabatic effects during the dissociative adsorption of O2at Ag(111)? A first-principles divide and conquer study New Journal of Physics. 14: 013050. DOI: 10.1088/1367-2630/14/1/013050  0.01
2012 Sabbe MK, Reyniers M, Reuter K. First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs Catalysis Science & Technology. 2: 2010. DOI: 10.1039/C2Cy20261A  0.01
2012 Matera S, Reuter K. When atomic-scale resolution is not enough: Spatial effects on in situ model catalyst studies Journal of Catalysis. 295: 261-268. DOI: 10.1016/J.Jcat.2012.08.020  0.01
2012 Maestri M, Reuter K. Molecular-level understanding of WGS and reverse WGS reactions on Rh through hierarchical multiscale approach Chemical Engineering Science. 74: 296-299. DOI: 10.1016/J.Ces.2012.02.043  0.01
2011 Maurer RJ, Reuter K. Assessing computationally efficient isomerization dynamics: ΔSCF density-functional theory study of azobenzene molecular switching. The Journal of Chemical Physics. 135: 224303. PMID 22168690 DOI: 10.1063/1.3664305  1
2011 Zaum C, Rieger M, Reuter K, Morgenstern K. Anomalous scaling in heteroepitaxial island dynamics on Ag(100). Physical Review Letters. 107: 046101. PMID 21867024 DOI: 10.1103/Physrevlett.107.046101  1
2011 Palagin D, Gramzow M, Reuter K. On the stability of "non-magic" endohedrally doped Si clusters: a first-principles sampling study of MSi16(+) (M = Ti,V,Cr). The Journal of Chemical Physics. 134: 244705. PMID 21721655 DOI: 10.1063/1.3604565  1
2011 Abufager PN, Canchaya JGS, Wang Y, Alcamí M, Martín F, Soria LA, Martiarena ML, Reuter K, Busnengo HF. Theoretical study of the structure of self-assembled monolayers of short alkylthiolates on Au(111) and Ag(111): the role of induced substrate reconstruction and chain–chain interactions Physical Chemistry Chemical Physics. 13: 9353-9362. PMID 21479318 DOI: 10.1039/C0Cp02490B  1
2011 Matera S, Meskine H, Reuter K. Adlayer inhomogeneity without lateral interactions: rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte Carlo. The Journal of Chemical Physics. 134: 064713. PMID 21322727 DOI: 10.1063/1.3553258  1
2011 Maestri M, Reuter K. Semiempirical rate constants for complex chemical kinetics: first-principles assessment and rational refinement. Angewandte Chemie (International Ed. in English). 50: 1194-7. PMID 21268225 DOI: 10.1002/Ange.201006488  0.01
2011 Meyer J, Reuter K. Electron–hole pairs during the adsorption dynamics of O2on Pd(100): exciting or not? New Journal of Physics. 13: 085010. DOI: 10.1088/1367-2630/13/8/085010  0.01
2011 Abufager P, Soria LA, Martiarena M, Reuter K, Busnengo H. Structure of the methylthiolate monolayer on Ag (111): The role of substrate vacancies Chemical Physics Letters. 503: 71-74. DOI: 10.1016/J.Cplett.2011.01.002  0.01
2010 McNellis ER, Bronner C, Meyer J, Weinelt M, Tegeder P, Reuter K. Azobenzene versus 3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) at Au(111): characterizing the role of spacer groups. Physical Chemistry Chemical Physics : Pccp. 12: 6404-12. PMID 20379594 DOI: 10.1039/C001978J  1
2010 Mercurio G, McNellis ER, Martin I, Hagen S, Leyssner F, Soubatch S, Meyer J, Wolf M, Tegeder P, Tautz FS, Reuter K. Structure and energetics of azobenzene on Ag(111): benchmarking semiempirical dispersion correction approaches. Physical Review Letters. 104: 036102. PMID 20366661 DOI: 10.1103/Physrevlett.104.036102  0.01
2010 Gahl C, Schmidt R, Brete D, McNellis ER, Freyer W, Carley R, Reuter K, Weinelt M. Structure and excitonic coupling in self-assembled monolayers of azobenzene-functionalized alkanethiols. Journal of the American Chemical Society. 132: 1831-8. PMID 20099853 DOI: 10.1021/Ja903636Q  1
2010 Matera S, Reuter K. Transport limitations and bistability forin situCO oxidation atRuO2(110): First-principles based multiscale modeling Physical Review B. 82. DOI: 10.1103/Physrevb.82.085446  0.01
2010 Willand A, Gramzow M, Alireza Ghasemi S, Genovese L, Deutsch T, Reuter K, Goedecker S. Structural metastability of endohedral silicon fullerenes Physical Review B. 81. DOI: 10.1103/Physrevb.81.201405  0.01
2010 Guhl H, Miller W, Reuter K. Water adsorption and dissociation onSrTiO3(001)revisited: A density functional theory study Physical Review B. 81. DOI: 10.1103/Physrevb.81.155455  0.01
2010 Carbogno C, Behler J, Reuter K, Groß A. Signatures of nonadiabaticO2dissociation at Al(111): First-principles fewest-switches study Physical Review B. 81. DOI: 10.1103/Physrevb.81.035410  0.01
2010 Li F, Allegretti F, Surnev S, Netzer FP, Zhang Y, Zhang W-, Reuter K. Oxygen adsorption on stepped Pd(100) surfaces Surface Science. 604: 1813-1819. DOI: 10.1016/J.Susc.2010.07.012  1
2010 Guhl H, Miller W, Reuter K. Oxygen adatoms at SrTiO3(001): A density-functional theory study Surface Science. 604: 372-376. DOI: 10.1016/J.Susc.2009.11.033  0.01
2010 McNellis ER, Mercurio G, Hagen S, Leyssner F, Meyer J, Soubatch S, Wolf M, Reuter K, Tegeder P, Tautz FS. Bulky spacer groups – A valid strategy to control the coupling of functional molecules to surfaces? Chemical Physics Letters. 499: 247-249. DOI: 10.1016/J.Cplett.2010.09.051  0.01
2010 Jelic J, Reuter K, Meyer R. The role of surface oxides in nox storage reduction catalysts Chemcatchem. 2: 658-660. DOI: 10.1002/Cctc.201000006  1
2009 Lizzit S, Zhang Y, Kostov KL, Petaccia L, Baraldi A, Menzel D, Reuter K. O- and H-induced surface core level shifts on Ru(0001): prevalence of the additivity rule. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 134009. PMID 21817484 DOI: 10.1088/0953-8984/21/13/134009  0.01
2009 Reuter K, Jenko F, Tilgner A, Forest CB. Wave-driven dynamo action in spherical magnetohydrodynamic systems. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 80: 056304. PMID 20365070 DOI: 10.1103/Physreve.80.056304  1
2009 Gehrke R, Gruene P, Fielicke A, Meijer G, Reuter K. Nature of Ar bonding to small Co(n+) clusters and its effect on the structure determination by far-infrared absorption spectroscopy. The Journal of Chemical Physics. 130: 034306. PMID 19173520 DOI: 10.1063/1.3058637  1
2009 McNellis ER, Meyer J, Reuter K. Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions Physical Review B. 80. DOI: 10.1103/Physrevb.80.205414  0.01
2009 Schnadt J, Knudsen J, Hu XL, Michaelides A, Vang RT, Reuter K, Li Z, Lægsgaard E, Scheffler M, Besenbacher F. Experimental and theoretical study of oxygen adsorption structures on Ag(111) Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.075424  1
2009 McNellis E, Meyer J, Baghi AD, Reuter K. Stabilizing a molecular switch at solid surfaces: A density functional theory study of azobenzene on Cu(111), Ag(111), and Au(111) Physical Review B. 80. DOI: 10.1103/Physrevb.80.035414  0.01
2009 Gehrke R, Reuter K. Assessing the efficiency of first-principles basin-hopping sampling Physical Review B. 79. DOI: 10.1103/Physrevb.79.085412  0.01
2009 Spence EJ, Reuter K, Forest CB. A SPHERICAL PLASMA DYNAMO EXPERIMENT The Astrophysical Journal. 700: 470-478. DOI: 10.1088/0004-637X/700/1/470  0.01
2009 Meskine H, Matera S, Scheffler M, Reuter K, Metiu H. Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations Surface Science. 603: 1724-1730. DOI: 10.1016/J.Susc.2008.08.036  1
2009 Froltsov VA, Reuter K. Robustness of ‘cut and splice’ genetic algorithms in the structural optimization of atomic clusters Chemical Physics Letters. 473: 363-366. DOI: 10.1016/J.Cplett.2009.04.015  0.01
2009 Blum V, Gehrke R, Hanke F, Havu P, Havu V, Ren X, Reuter K, Scheffler M. Ab initio molecular simulations with numeric atom-centered orbitals Computer Physics Communications. 180: 2175-2196. DOI: 10.1016/J.Cpc.2009.06.022  1
2009 Matera S, Reuter K. First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies Catalysis Letters. 133: 156-159. DOI: 10.1007/S10562-009-0168-8  0.01
2008 Carbogno C, Behler J, Grob A, Reuter K. Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111). Physical Review Letters. 101: 096104. PMID 18851627 DOI: 10.1103/Physrevlett.101.096104  1
2008 Rieger M, Rogal J, Reuter K. Effect of surface nanostructure on temperature programmed reaction spectroscopy: first-principles kinetic monte Carlo simulations of CO oxidation at RuO2(110). Physical Review Letters. 100: 016105. PMID 18232791 DOI: 10.1103/Physrevlett.100.016105  1
2008 Rogal J, Reuter K, Scheffler M. CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study Physical Review B. 77. DOI: 10.1103/Physrevb.77.155410  0.01
2008 Behler J, Reuter K, Scheffler M. Nonadiabatic effects in the dissociation of oxygen molecules at the Al(111) surface Physical Review B. 77. DOI: 10.1103/Physrevb.77.115421  0.01
2008 Kitchin JR, Reuter K, Scheffler M. Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag3 Pd(111) in oxygen atmospheres Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.075437  1
2008 Zhang Y, Reuter K. First-principles statistical mechanics approach to step decoration at surfaces Chemical Physics Letters. 465: 303-306. DOI: 10.1016/J.Cplett.2008.10.026  1
2008 Schmidt R, McNellis E, Freyer W, Brete D, Gießel T, Gahl C, Reuter K, Weinelt M. Azobenzene-functionalized alkanethiols in self-assembled monolayers on gold Applied Physics A. 93. DOI: 10.1007/S00339-008-4829-Z  0.01
2007 Behler J, Lorenz S, Reuter K. Representing molecule-surface interactions with symmetry-adapted neural networks. The Journal of Chemical Physics. 127: 014705. PMID 17627362 DOI: 10.1063/1.2746232  1
2007 Temel B, Meskine H, Reuter K, Scheffler M, Metiu H. Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions? The Journal of Chemical Physics. 126: 204711. PMID 17552793 DOI: 10.1063/1.2741556  1
2007 Hu QM, Reuter K, Scheffler M. Towards an exact treatment of exchange and correlation in materials: application to the "CO adsorption puzzle" and other systems. Physical Review Letters. 98: 176103. PMID 17501508 DOI: 10.1103/Physrevlett.98.176103  1
2007 Rogal J, Reuter K, Scheffler M. First-principles statistical mechanics study of the stability of a subnanometer thin surface oxide in reactive environments: CO oxidation at Pd(100). Physical Review Letters. 98: 046101. PMID 17358787 DOI: 10.1103/Physrevlett.98.046101  1
2007 Cano-Cortés L, Dolfen A, Merino J, Behler J, Delley B, Reuter K, Koch E. Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ The European Physical Journal B. 56: 173-176. DOI: 10.1140/Epjb/E2007-00110-Y  0.01
2007 Hu Q, Reuter K, Scheffler M. Erratum: Towards an exact treatment of exchange and correlation in materials: Application to the ``CO adsorption puzzle'' and other systems [Phys. Rev. Lett. 98, 176103 (2007)] Physical Review Letters. 99. DOI: 10.1103/Physrevlett.99.169903  1
2007 Zhang Y, Blum V, Reuter K. Accuracy of first-principles lateral interactions: Oxygen at Pd(100) Physical Review B. 75. DOI: 10.1103/Physrevb.75.235406  0.01
2007 Rogal J, Reuter K, Scheffler M. COoxidation atPd(100): A first-principles constrained thermodynamics study Physical Review B. 75. DOI: 10.1103/Physrevb.75.205433  0.01
2007 Behler J, Delley B, Reuter K, Scheffler M. Nonadiabatic potential-energy surfaces by constrained density-functional theory Physical Review B. 75. DOI: 10.1103/Physrevb.75.115409  0.01
2007 Reuter K, Scheffler M. Erratum: Composition, structure, and stability ofRuO2(110)as a function of oxygen pressure [Phys. Rev. B65, 035406 (2001)] Physical Review B. 75. DOI: 10.1103/Physrevb.75.049901  0.01
2006 Schnadt J, Michaelides A, Knudsen J, Vang RT, Reuter K, Laegsgaard E, Scheffler M, Besenbacher F. Revisiting the structure of the p(4 x 4) surface oxide on Ag(111). Physical Review Letters. 96: 146101. PMID 16712097 DOI: 10.1103/Physrevlett.96.146101  0.04
2006 Reuter K. Insight into a Pressure and Materials Gap: CO Oxidation at "Ruthenium" Catalysts Oil & Gas Science and Technology-Revue De L Institut Francais Du Petrole. 61: 471-477. DOI: 10.2516/Ogst:2006027A  0.01
2006 Behler J, Reuter K, Scheffler M. Behler, Reuter, and Scheffler Reply: Physical Review Letters. 96. DOI: 10.1103/Physrevlett.96.079802  0.01
2006 Zhang Y, Rogal J, Reuter K. Density-functional theory investigation of oxygen adsorption atPd(11N)vicinal surfaces(N=3,5,7): Influence of neighboring steps Physical Review B. 74. DOI: 10.1103/Physrevb.74.125414  0.01
2006 Reuter K, Scheffler M. First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation atRuO2(110) Physical Review B. 73. DOI: 10.1103/Physrevb.73.045433  0.01
2006 Kiejna A, Kresse G, Rogal J, De Sarkar A, Reuter K, Scheffler M. Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces Physical Review B. 73. DOI: 10.1103/Physrevb.73.035404  0.01
2005 Behler J, Delley B, Lorenz S, Reuter K, Scheffler M. Dissociation of O2 at Al(111): the role of spin selection rules. Physical Review Letters. 94: 036104. PMID 15698287 DOI: 10.1103/Physrevlett.94.036104  1
2005 Michaelides A, Reuter K, Scheffler M. When seeing is not believing: Oxygen on Ag(111), a simple adsorption system? Journal of Vacuum Science & Technology a: Vacuum, Surfaces, and Films. 23: 1487-1497. DOI: 10.1116/1.2049302  0.01
2005 Todorova M, Reuter K, Scheffler M. Density-functional theory study of the initial oxygen incorporation in Pd(111) Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.195403  1
2004 Reuter K, Frenkel D, Scheffler M. The steady state of heterogeneous catalysis, studied by first-principles statistical mechanics. Physical Review Letters. 93: 116105. PMID 15447359 DOI: 10.1103/Physrevlett.93.116105  1
2004 Lundgren E, Gustafson J, Mikkelsen A, Andersen JN, Stierle A, Dosch H, Todorova M, Rogal J, Reuter K, Scheffler M. Kinetic hindrance during the initial oxidation of Pd(100) at ambient pressures. Physical Review Letters. 92: 046101. PMID 14995387 DOI: 10.1103/Physrevlett.92.046101  1
2004 Sun Q, Reuter K, Scheffler M. Hydrogen adsorption onRuO2(110): Density-functional calculations Physical Review B. 70. DOI: 10.1103/Physrevb.70.235402  0.01
2004 Rogal J, Reuter K, Scheffler M. Thermodynamic stability of PdO surfaces Physical Review B. 69. DOI: 10.1103/Physrevb.69.075421  0.01
2004 Todorova M, Reuter K, Scheffler M. Oxygen overlayers on Pd(111) studied by density functional theory Journal of Physical Chemistry B. 108: 14477-14483. DOI: 10.1021/Jp040088T  1
2004 Reuter K, Scheffler M. Oxide formation at the surface of late 4d transition metals: insights from first-principles atomistic thermodynamics Applied Physics A. 78: 793-798. DOI: 10.1007/S00339-003-2433-9  0.04
2003 Wang J, Fan CY, Sun Q, Reuter K, Jacobi K, Scheffler M, Ertl G. Surface coordination chemistry: dihydrogen versus hydride complexes on RuO2(110). Angewandte Chemie (International Ed. in English). 42: 2151-4. PMID 12761745 DOI: 10.1002/Anie.200250659  1
2003 Reuter K, Scheffler M. First-principles atomistic thermodynamics for oxidation catalysis: surface phase diagrams and catalytically interesting regions. Physical Review Letters. 90: 046103. PMID 12570437 DOI: 10.1103/Physrevlett.90.046103  1
2003 Reuter K, Scheffler M. Composition and structure of theRuO2(110)surface in anO2and CO environment: Implications for the catalytic formation ofCO2 Physical Review B. 68. DOI: 10.1103/Physrevb.68.045407  0.01
2003 Sun Q, Reuter K, Scheffler M. Effect of a humid environment on the surface structure ofRuO2(110) Physical Review B. 67. DOI: 10.1103/Physrevb.67.205424  0.01
2003 Todorova M, Lundgren E, Blum V, Mikkelsen A, Gray S, Gustafson J, Borg M, Rogal J, Reuter K, Andersen J, Scheffler M. The Pd()–R27°-O surface oxide revisited Surface Science. 541: 101-112. DOI: 10.1016/S0039-6028(03)00873-2  0.04
2002 Todorova M, Li WX, Ganduglia-Pirovano MV, Stampfl C, Reuter K, Scheffler M. Role of subsurface oxygen in oxide formation at transition metal surfaces. Physical Review Letters. 89: 096103. PMID 12190418 DOI: 10.1103/Physrevlett.89.096103  1
2002 Ganduglia-Pirovano MV, Reuter K, Scheffler M. Stability of subsurface oxygen at Rh(111) Physical Review B. 65. DOI: 10.1103/Physrevb.65.245426  0.01
2002 Reuter K, Ganduglia-Pirovano MV, Stampfl C, Scheffler M. Metastable precursors during the oxidation of the Ru(0001) surface Physical Review B - Condensed Matter and Materials Physics. 65: 1654031-16540310. DOI: 10.1103/Physrevb.65.165403  1
2002 Stampfl C, Veronica Ganduglia-Pirovano M, Reuter K, Scheffler M. Catalysis and corrosion: The theoretical surface-science context Surface Science. 500: 368-394. DOI: 10.1016/S0039-6028(01)01551-5  1
2002 Reuter K, Stampfl C, Verónica Ganduglia-Pirovano M, Scheffler M. Atomistic description of oxide formation on metal surfaces: The example of ruthenium Chemical Physics Letters. 352: 311-317. DOI: 10.1016/S0009-2614(01)01472-5  1
2001 Reuter K, Scheffler M. Composition, structure, and stability ofRuO2(110)as a function of oxygen pressure Physical Review B. 65. DOI: 10.1103/Physrevb.65.035406  0.04
2001 Lizzit S, Baraldi A, Groso A, Reuter K, Ganduglia-Pirovano MV, Stampfl C, Scheffler M, Stichler M, Keller C, Wurth W, Menzel D. Surface core-level shifts of clean and oxygen-covered Ru(0001) Physical Review B - Condensed Matter and Materials Physics. 63: 2054191-20541914. DOI: 10.1103/Physrevb.63.205419  1
2001 Reuter K, de Andres PL, Garcia-Vidal FJ, Flores F, Heinz K. Surface and bulk band-structure effects onCoSi2/Si(111)ballistic-electron emission experiments Physical Review B. 63. DOI: 10.1103/Physrevb.63.205325  0.01
2001 de Andres P, Garcia-Vidal F, Reuter K, Flores F. Theory of ballistic electron emission microscopy Progress in Surface Science. 66: 3-51. DOI: 10.1016/S0079-6816(00)00022-8  0.01
2001 Reuter K, Scheffler M. Surface core-level shifts at an oxygen-rich Ru surface: O/Ru(0001) vs. RuO2(110) Surface Science. 490: 20-28. DOI: 10.1016/S0039-6028(01)01214-6  0.01
2000 Reuter K, Hohenester U, de Andres PL, García-Vidal FJ, Flores F, Heinz K, Kocevar P. Electron energy relaxation times from ballistic-electron-emission spectroscopy Physical Review B. 61: 4522-4525. DOI: 10.1103/PHYSREVB.61.4522  0.01
2000 Reuter K, Hohenester U, De Andres PL, García-Vidal FJ, Flores F, Heinz K, Kocevar P. Electron energy relaxation times from ballistic-electron-emission spectroscopy Physical Review B - Condensed Matter and Materials Physics. 61: 4522-4525. DOI: 10.1103/Physrevb.61.4522  1
2000 Reuter K, De Andres PL, García-Vidal FJ, Flores F, Heinz K. Electronic surface structure of CoSi2(111)/Si(111): Implications for ballistic electron-emission microscopy currents Applied Surface Science. 166: 103-107. DOI: 10.1016/S0169-4332(00)00387-1  1
2000 Reuter K, de Andres P, Garcia-Vidal F, Sestovic D, Flores F, Heinz K. Green's function calculation of Ballistic Electron Emission Microscopy currents (BEEM v2.1) Computer Physics Communications. 127: 327-342. DOI: 10.1016/S0010-4655(99)00502-0  0.01
1999 Reuter K, Andres PLd, Garcia-Vidal FJ, Flores F, Kocevar P. Hot electron transport in Ballistic Electron Emission Spectroscopy: Band structure effects and k parallel -space currents Europhysics Letters (Epl). 45: 181-187. DOI: 10.1209/Epl/I1999-00144-3  0.01
1998 Starke U, Franke M, Bernhardt J, Schardt J, Reuter K, Heinz K. Large Unit Cell Superstructures on Hexagonal SiC-Sufaces Studied by LEED, AES and STM Materials Science Forum. 321-326. DOI: 10.4028/Www.Scientific.Net/Msf.264-268.321  1
1998 de Andres P, Reuter K, Garcia-Vidal F, Flores F, Hohenester U, Kocevar P. A Theoretical Analysis of Ballistic Electron Emission Microscopy: Band Structure Effects and Attenuation Lengths Acta Physica Polonica A. 93: 281-287. DOI: 10.12693/Aphyspola.93.281  0.01
1998 Reuter K, Garcia-Vidal FJ, de Andres PL, Flores F, Heinz K. Ballistic Electron Emission Microscopy onCoSi2/Si(111)Interfaces: Band Structure Induced Atomic-Scale Resolution and Role of Localized Surface States Physical Review Letters. 81: 4963-4966. DOI: 10.1103/Physrevlett.81.4963  0.01
1998 Starke U, Schardt J, Bernhardt J, Franke M, Reuter K, Wedler H, Heinz K, Furthmuller J, Kackell P, Bechstedt F. Novel Reconstruction Mechanism For Dangling-Bond Minimization : Combined Method Surface Structure Determination Of Sic(111)-(3 X 3) Physical Review Letters. 80: 758-761. DOI: 10.1103/Physrevlett.80.758  1
1998 Reuter K, Vamvakas JA, Saldin DK, Blum V, Ott M, Wedler H, Döll R, Heinz K. Extending Holographic Leed To Ordered Small-Unit-Cell Superstructures Physical Review B. 58: 4102-4110. DOI: 10.1103/Physrevb.58.4102  1
1998 Reuter K, de Andres PL, Garcia-Vidal FJ, Sestovic D, Flores F, Heinz K. Quantum-mechanical analysis of the elastic propagation of electrons in the Au/Si system: Application to ballistic-electron-emission microscopy Physical Review B. 58: 14036-14046. DOI: 10.1103/Physrevb.58.14036  0.01
1998 Reuter K, Schardt J, Bernhardt J, Wedler H, Starke U, Heinz K. LEED holography applied to a complex superstructure: A direct view of the adatom cluster on SiC(111)-(3×3) Physical Review B. 58: 10806-10814. DOI: 10.1103/Physrevb.58.10806  0.01
1998 Andres PLd, Reuter K, Garcia-Vidal FJ, Sestovic D, Flores F. A theoretical analysis of ballistic electron emission microscopy: k-space distributions and spectroscopy Applied Surface Science. 123: 199-206. DOI: 10.1016/S0169-4332(97)00428-5  1
1997 Saldin DK, Chen X, Vamvakas JA, Ott M, Wedler H, Reuter K, Heinz K, Andres PLD. Holographic Leed: A Review Of Recent Progress Surface Review and Letters. 4: 991-1001. DOI: 10.1142/S0218625X97001176  1
1997 Reuter K, Bernhardt J, Wedler H, Schardt J, Starke U, Heinz K. Holographic Image Reconstruction from Electron Diffraction Intensities of Ordered Superstructures Physical Review Letters. 79: 4818-4821. DOI: 10.1103/Physrevlett.79.4818  0.01
1997 Reuter K, Wedler H, Ott M, Heinz K, Vamvakas JA, Chen X, Saldin DK. Influence of the data base and algorithmic parameters on the image quality in holographic diffuse LEED Physical Review B. 55: 5344-5352. DOI: 10.1103/Physrevb.55.5344  1
1996 Saldin DK, Reuter K, Andres PLD, Wedler H, Chen X, Pendry JB, Heinz K. Direct reconstruction of three-dimensional atomic adsorption sites by holographic LEED Physical Review B. 54: 8172-8176. PMID 9984498 DOI: 10.1103/Physrevb.54.8172  1
1989 Reuter K. The Kurosh-Ore exchange property Acta Mathematica Hungarica. 53: 119-127. DOI: 10.1007/BF02170062  0.01
1980 Barfuss H, Boehnlein G, Hohenstein H, Kreische W, Meinhold M, Niedrig H, Reuter K. A simple interpretation of the electric field gradient in some fluorides Journal of Molecular Structure. 58: 503-512. DOI: 10.1016/0022-2860(80)85051-4  0.01
1980 Barfuss H, Boehnlein G, Hohenstein H, Kreische W, Meinhold M, Niedrig H, Reuter K. Investigation of the electric field gradient in semimetals using the probe nucleus111Cd Journal of Molecular Structure. 58: 147-154. DOI: 10.1016/0022-2860(80)85017-4  0.01
1979 Frey U, Hohenstein H, Kreische W, Meinhold M, Niedrig H, Pechtl U, Reuter K. Temperature dependence of the electric field gradient for111Cd in antimony Zeitschrift F�R Physik B Condensed Matter and Quanta. 33: 141-144. DOI: 10.1007/Bf01323686  0.01
1978 Kreische W, Niedrig H, Reuter K, Roth K, Thomas K. Time differential observation of the perturbed linear polarization distribution ofγradiation Physical Review C. 17: 2006-2010. DOI: 10.1103/PHYSREVC.17.2006  0.01
1978 Kreische W, Maar H, Niedrig H, Reuter K, Roth K. A simple mounting for a liquid target Nuclear Instruments and Methods. 150: 325. DOI: 10.1016/0029-554X(78)90384-1  0.01
1976 Kreische W, Niedrig H, Reuter K, Roth K. The influence of the isospin on the coherence widths in the compound nucleus 51V Nuclear Physics A. 268: 293-300. DOI: 10.1016/0375-9474(76)90463-2  0.01
1976 Kreische W, Reuter K, Roth K. Messung der zirkularen Polarisation der Inneren Bremsstrahlung von90Y Zeitschrift F�R Physik a Atoms and Nuclei. 276: 71-74. DOI: 10.1007/BF01414596  0.01
1976 Kreische W, Niedrig H, Pemsel H, Reuter K, Roth K, Rumpel G. Influence of the electric quadrupole interaction on the linear polarization of ?-radiation Hyperfine Interactions. 2: 244-246. DOI: 10.1007/BF01021131  0.01
1975 Heusinger R, Kreische W, Niedrig H, Reuter K, Roth K, Thomas K. Untersuchungen zur energieunschärfe des erlanger en-tandems Nuclear Instruments and Methods. 130: 37-40. DOI: 10.1016/0029-554X(75)90153-6  0.01
1974 Heusinger R, Kreische W, Lampert W, Reuter K, Roth KH, Thomas K. Dependence of the linear polarization of γ radiation on the hyperfine interaction Physical Review Letters. 32: 444. DOI: 10.1103/PhysRevLett.32.444.2  1
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