| Year |
Citation |
Score |
| 2024 |
Keller E, Morgenstein J, Reuter K, Margraf JT. Small basis set density functional theory method for cost-efficient, large-scale condensed matter simulations. The Journal of Chemical Physics. 161. PMID 39145548 DOI: 10.1063/5.0222649 |
0.643 |
|
| 2024 |
Cui M, Reuter K, Margraf JT. Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table. Journal of Chemical Theory and Computation. 20: 5276-5290. PMID 38865478 DOI: 10.1021/acs.jctc.4c00228 |
0.618 |
|
| 2024 |
Rein V, Gao H, Heenen HH, Sghaier W, Manikas AC, Tsakonas C, Saedi M, Margraf JT, Galiotis C, Renaud G, Konovalov OV, Groot IMN, Reuter K, Jankowski M. Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper During Chemical Vapor Deposition. Acs Nano. PMID 38688475 DOI: 10.1021/acsnano.4c02070 |
0.62 |
|
| 2024 |
Xu W, Diesen E, He T, Reuter K, Margraf JT. Discovering High Entropy Alloy Electrocatalysts in Vast Composition Spaces with Multiobjective Optimization. Journal of the American Chemical Society. 146: 7698-7707. PMID 38466356 DOI: 10.1021/jacs.3c14486 |
0.604 |
|
| 2023 |
Stocker S, Jung H, Csányi G, Goldsmith CF, Reuter K, Margraf JT. Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration. Journal of Chemical Theory and Computation. 19: 6796-6804. PMID 37747812 DOI: 10.1021/acs.jctc.3c00541 |
0.648 |
|
| 2023 |
Vondrák M, Reuter K, Margraf JT. q-pac: A Python package for machine learned charge equilibration models. The Journal of Chemical Physics. 159. PMID 37530116 DOI: 10.1063/5.0156290 |
0.607 |
|
| 2023 |
Chen K, Kunkel C, Cheng B, Reuter K, Margraf JT. Physics-inspired machine learning of localized intensive properties. Chemical Science. 14: 4913-4922. PMID 37181767 DOI: 10.1039/d3sc00841j |
0.622 |
|
| 2022 |
Kube P, Dong J, Bastardo NS, Ruland H, Schlögl R, Margraf JT, Reuter K, Trunschke A. Green synthesis of propylene oxide directly from propane. Nature Communications. 13: 7504. PMID 36513639 DOI: 10.1038/s41467-022-34967-2 |
0.607 |
|
| 2022 |
Staacke CG, Huss T, Margraf JT, Reuter K, Scheurer C. Tackling Structural Complexity in LiS-PS Solid-State Electrolytes Using Machine Learning Potentials. Nanomaterials (Basel, Switzerland). 12. PMID 36079988 DOI: 10.3390/nano12172950 |
0.593 |
|
| 2022 |
Wengert S, Csányi G, Reuter K, Margraf JT. A Hybrid Machine Learning Approach for Structure Stability Prediction in Molecular Co-crystal Screenings. Journal of Chemical Theory and Computation. PMID 35709378 DOI: 10.1021/acs.jctc.2c00343 |
0.622 |
|
| 2022 |
Keller E, Tsatsoulis T, Reuter K, Margraf JT. Regularized second-order correlation methods for extended systems. The Journal of Chemical Physics. 156: 024106. PMID 35032995 DOI: 10.1063/5.0078119 |
0.619 |
|
| 2022 |
Levin N, Margraf JT, Lengyel J, Reuter K, Tschurl M, Heiz U. CO-Activation by size-selected tantalum cluster cations (Ta): thermalization governing reaction selectivity. Physical Chemistry Chemical Physics : Pccp. 24: 2623-2629. PMID 35029252 DOI: 10.1039/d1cp04469a |
0.593 |
|
| 2021 |
Timmermann J, Lee Y, Staacke CG, Margraf JT, Scheurer C, Reuter K. Data-efficient iterative training of Gaussian approximation potentials: Application to surface structure determination of rutile IrO and RuO. The Journal of Chemical Physics. 155: 244107. PMID 34972361 DOI: 10.1063/5.0071249 |
0.639 |
|
| 2021 |
Ringe S, Hörmann NG, Oberhofer H, Reuter K. Implicit Solvation Methods for Catalysis at Electrified Interfaces. Chemical Reviews. PMID 34928131 DOI: 10.1021/acs.chemrev.1c00675 |
0.718 |
|
| 2021 |
Kahk JM, Michelitsch GS, Maurer RJ, Reuter K, Lischner J. Core Electron Binding Energies in Solids from Periodic All-Electron Δ-Self-Consistent-Field Calculations. The Journal of Physical Chemistry Letters. 12: 9353-9359. PMID 34549969 DOI: 10.1021/acs.jpclett.1c02380 |
0.6 |
|
| 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 |
0.645 |
|
| 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 |
0.607 |
|
| 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 |
0.657 |
|
| 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 |
0.603 |
|
| 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 |
0.313 |
|
| 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 |
0.612 |
|
| 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 |
0.673 |
|
| 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 |
0.684 |
|
| 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 |
0.317 |
|
| 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 |
0.567 |
|
| 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 |
0.611 |
|
| 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 |
0.376 |
|
| 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 |
0.662 |
|
| 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 |
0.337 |
|
| 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 |
0.672 |
|
| 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 |
0.322 |
|
| 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 |
0.393 |
|
| 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 |
0.372 |
|
| 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 |
0.705 |
|
| 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 |
0.333 |
|
| 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 |
0.687 |
|
| 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 |
0.342 |
|
| 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 |
0.629 |
|
| 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 |
0.33 |
|
| 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 |
0.342 |
|
| 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 |
0.655 |
|
| 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 |
0.437 |
|
| 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 |
0.529 |
|
| 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 |
0.631 |
|
| 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 |
0.383 |
|
| 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 |
0.665 |
|
| 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 |
0.361 |
|
| 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 |
0.372 |
|
| 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 |
0.352 |
|
| 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 |
0.32 |
|
| 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 |
0.329 |
|
| 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 |
0.328 |
|
| 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 |
0.36 |
|
| 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 |
0.329 |
|
| 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 |
0.368 |
|
| 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 |
0.334 |
|
| 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 |
0.318 |
|
| 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 |
0.334 |
|
| 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 |
0.378 |
|
| 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 |
0.303 |
|
| 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 |
0.397 |
|
| 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 |
0.312 |
|
| 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 |
0.669 |
|
| 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 |
0.709 |
|
| 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 |
0.323 |
|
| 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 |
0.348 |
|
| 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 |
0.406 |
|
| 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 |
0.31 |
|
| 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 |
0.411 |
|
| 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 |
0.366 |
|
| 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 |
0.346 |
|
| 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 |
0.302 |
|
| 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 |
0.408 |
|
| 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 |
0.307 |
|
| 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 |
0.671 |
|
| 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 |
0.739 |
|
| 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 |
0.726 |
|
| 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 |
0.71 |
|
| 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 |
0.619 |
|
| 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 |
0.379 |
|
| 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 |
0.739 |
|
| 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 |
0.351 |
|
| 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 |
0.324 |
|
| 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 |
0.624 |
|
| 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 |
0.63 |
|
| 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 |
0.647 |
|
| 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 |
0.593 |
|
| 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 |
0.321 |
|
| 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 |
0.318 |
|
| 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 |
0.755 |
|
| 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 |
0.327 |
|
| 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 |
0.365 |
|
| 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 |
0.638 |
|
| 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 |
0.661 |
|
| 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 |
0.398 |
|
| 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 |
0.42 |
|
| 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 |
0.632 |
|
| 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 |
0.354 |
|
| 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 |
0.606 |
|
| 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 |
0.336 |
|
| 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 |
0.646 |
|
| 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 |
0.306 |
|
| 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 |
0.663 |
|
| 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 |
0.35 |
|
| 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 |
0.382 |
|
| 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 |
0.313 |
|
| 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 |
0.365 |
|
| 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 |
0.38 |
|
| 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 |
0.653 |
|
| 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 |
0.353 |
|
| 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 |
0.332 |
|
| 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 |
0.354 |
|
| 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 |
0.364 |
|
| 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 |
0.346 |
|
| 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 |
0.65 |
|
| 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 |
0.323 |
|
| 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 |
0.69 |
|
| 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 |
0.372 |
|
| 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 |
0.362 |
|
| 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 |
0.304 |
|
| 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 |
0.324 |
|
| 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 |
0.41 |
|
| 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 |
0.722 |
|
| 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 |
0.339 |
|
| 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 |
0.334 |
|
| 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 |
0.305 |
|
| 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 |
0.625 |
|
| 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 |
0.32 |
|
| 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 |
0.7 |
|
| 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 |
0.425 |
|
| 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 |
0.305 |
|
| 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 |
0.312 |
|
| 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 |
0.302 |
|
| 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 |
0.666 |
|
| 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 |
0.334 |
|
| 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 |
0.355 |
|
| 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 |
0.334 |
|
| 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 |
0.377 |
|
| 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 |
0.339 |
|
| 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 |
0.406 |
|
| 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 |
0.392 |
|
| 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 |
0.305 |
|
| 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 |
0.333 |
|
| 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 |
0.366 |
|
| 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 |
0.33 |
|
| 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 |
0.714 |
|
| 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 |
0.342 |
|
| 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 |
0.409 |
|
| 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 |
0.399 |
|
| 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 |
0.349 |
|
| 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 |
0.322 |
|
| 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 |
0.374 |
|
| 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 |
0.589 |
|
| 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 |
0.388 |
|
| 2009 |
Gehrke R, Reuter K. Assessing the efficiency of first-principles basin-hopping sampling Physical Review B. 79. DOI: 10.1103/Physrevb.79.085412 |
0.315 |
|
| 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 |
0.575 |
|
| 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 |
0.605 |
|
| 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 |
0.725 |
|
| 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 |
0.345 |
|
| 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 |
0.584 |
|
| 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 |
0.79 |
|
| 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 |
0.598 |
|
| 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 |
0.355 |
|
| 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 |
0.357 |
|
| 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 |
0.746 |
|
| 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 |
0.562 |
|
| 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 |
0.601 |
|
| 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 |
0.587 |
|
| 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 |
0.731 |
|
| 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 |
0.545 |
|
| 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 |
0.367 |
|
| 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 |
0.596 |
|
| 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 |
0.804 |
|
| 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 |
0.579 |
|
| 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 |
0.58 |
|
| 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 |
0.303 |
|
| 2006 |
Behler J, Reuter K, Scheffler M. Behler, Reuter, and Scheffler Reply: Physical Review Letters. 96. DOI: 10.1103/Physrevlett.96.079802 |
0.716 |
|
| 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 |
0.357 |
|
| 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 |
0.618 |
|
| 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 |
0.629 |
|
| 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 |
0.769 |
|
| 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 |
0.61 |
|
| 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 |
0.612 |
|
| 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 |
0.63 |
|
| 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 |
0.584 |
|
| 2004 |
Sun Q, Reuter K, Scheffler M. Hydrogen adsorption onRuO2(110): Density-functional calculations Physical Review B. 70. DOI: 10.1103/Physrevb.70.235402 |
0.619 |
|
| 2004 |
Rogal J, Reuter K, Scheffler M. Thermodynamic stability of PdO surfaces Physical Review B. 69. DOI: 10.1103/Physrevb.69.075421 |
0.62 |
|
| 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 |
0.626 |
|
| 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 |
0.589 |
|
| 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 |
0.559 |
|
| 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 |
0.571 |
|
| 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 |
0.616 |
|
| 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 |
0.588 |
|
| 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 |
0.549 |
|
| 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 |
0.604 |
|
| 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 |
0.599 |
|
| 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 |
0.588 |
|
| 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 |
0.635 |
|
| 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 |
0.595 |
|
| 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 |
0.526 |
|
| 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 |
0.615 |
|
| 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 |
0.357 |
|
| 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 |
0.336 |
|
| 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 |
0.612 |
|
| 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 |
0.328 |
|
| 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 |
0.353 |
|
| 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 |
0.302 |
|
| 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 |
0.313 |
|
| 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 |
0.335 |
|
| 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 |
0.308 |
|
| 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 |
0.328 |
|
| 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 |
0.312 |
|
| 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 |
0.317 |
|
| 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 |
0.343 |
|
| 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 |
0.307 |
|
| Show low-probability matches. |