Publications
2021
253. “Active Discovery of Organic Semiconductors”
C. Kunkel, J.T. Margraf, K. Chen, H. Oberhofer, and K. Reuter, Nature Commun. 12, 2422 (2021).
252. “Thermodynamic Cyclic Voltammograms: Peak Positions and Shapes”
N.G. Hörmann and K. Reuter, J. Phys. Condens. Matter (accepted
250. “In Situ Kinetic Studies of CVD Graphene Growth by Reflection Spectroscopy”
C. Tsakonas, A.C. Manikas, M. Andersen, M. Dimitropoulos, K. Reuter, and C. Galiotis, Chem. Eng. J. 421, 129434 (2021).
249. Zeolite Stabilized Di- and Tetranuclear Molybdenum Sulfide Clusters Form Stable Catalytic Hydrogenation Sites
R. Weindl, R. Khare, L. Kovarik, A. Jentys, K. Reuter, H. Shi, and J.A. Lercher, Angew. Chem. Int. Ed. 60, 9301 (2020).
249. Data-Efficient Machine Learning for Molecular Crystal Structure Prediction
S. Wengert, G. Csányi, K. Reuter, and J.T. Margraf, Chem. Sci. 12, 4536 (2021).
248. The True Nature of the Transition Metal Carbide/Liquid Interface Determines its Reactivity
C. Griesser, H. Li, E.-M. Wernig, D. Winkler, N.S. Nia, T. Mairegger, T. Götsch, T. Schachinger, A. Steiger-Thirsfeld, S. Penner, D. Wielend, D. Egger, C. Scheurer, K. Reuter, and J. Kunze-Liebhäuser, ACS Catal. 11, 4920 (2021).
247. Ab Initio Thermodynamics Approach to Cyclic Voltammograms: Ag(111) in Halide-Containing Solutions
N.G. Hörmann and K. Reuter, J. Chem. Theory Comput. 17, 1782 (2021).
246. Pure, Non-local, Machine-Learned Density Functional Theory for Electron Correlation
J.T. Margraf and K. Reuter, Nature Commun. 12, 344 (2021).
245. Data-Driven Descriptor Engineering and Refined Scaling Relations for Predicting Transition Metal Oxide Reactivity
W. Xu, M. Andersen, and K. Reuter, ACS Catal. 11, 734 (2021).
2020
244. Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values
S. Ghan, C. Kunkel, K. Reuter, and H. Oberhofer, J. Chem. Theory. Comput. 16, 7431 (2020).
243. Active Site Representation in First-Principles Microkinetic Models: Data-Enhanced Computational Screening for Improved Methanation Catalysts
M. Deimel, K. Reuter, and M. Andersen, ACS Catal. 10, 13729 (2020).
242. “IrO2 Surface Complexions Identified Through Machine Learning and Surface Investigations”
J. Timmermann, F. Kraushofer, N. Resch, Z. Mao, M. Riva, Y. Lee, C. Staacke, M. Schmid, C. Scheurer, G. Parkinson, U. Diebold, and K. Reuter, Phys. Rev. Lett. 125, 206101 (2020).
241. Machine Learning in Chemical Reaction Space
S. Stocker, G. Csanyi, K. Reuter and J.T. Margraf, Nature Commun. 11, 5505 (2020).
240. Active-Site Computational Screening: Role of Structural and Compositional Diversity for the Electrochemical CO2 Reduction at Mo Carbide Catalysts
H. Li and K. Reuter, ACS Catal. 10, 11814 (2020).
239. Self-Activation of Copper Electrodes during CO Electro-Oxidation in Alkaline Electrolyte
A. Auer, M. Andersen, E.-M. Wernig, N.G. Hoermann, N. Buller, K. Reuter,
and J. Kunze-Liebhäuser, Nature Catal. 3, 797 (2020).
238. Mapping Materials and Molecules
B. Cheng, R.-R. Griffiths, S. Wengert, C. Kunkel, T. Stenczel, B. Zhu, V.L. Deringer, N. Bernstein, J.T. Margraf, K. Reuter, and G. Csányi, Acc. Chem. Res. 53, 1981 (2020).
237. Electrosorption at Metal Surfaces from First Principles
N.G. Hoermann, N. Marzari, and K. Reuter, npj Comp. Mat. 6, 136 (2020).
236. Interface between Graphene and Liquid Cu from Molecular Dynamics Simulations
J.S. Cingolani, M. Deimel, S. Köcher, C. Scheurer, K. Reuter, and M. Andersen, J. Chem. Phys. 153, 074702 (2020).
235. ELPA: A Parallel Solver for the Generalized Eigenvalue Problem
H.-J. Bungartz, C. Carbogno, M. Galgon, T. Huckle, S. Koecher, H.-H. Kowalski, A. Marek, K. Reuter, M. Rippl, M. Scheffler, and C. Scheurer, In „Parallel Computing: Technology Trends“, pp. 647-668. IOS Press, Amsterdam (2020).
234. Learning to Use the Force: Fitting Repulsive Potentials in Density-Functional Tight-Binding with Gaussian Process Regression
C. Panosetti, A. Engelmann, L. Nemec, K. Reuter, and J.T. Margraf, J. Chem. Theory Comput. 16, 2181 (2020).
233. Atomic Structures and Orbital Energies of 61,489 Crystal-Forming Organic Molecules
A. Stuke, C. Kunkel, D. Golze, M. Todorovic, J.T. Margraf, K. Reuter, P. Rinke, and H. Oberhofer, Sci. Data 7, 58 (2020).
232. Atomically Dispersed Asymmetric Cu–B Pair on 2D Carbon Nitride Synergistically Boosts the Conversion of CO into C2 Products
T. He, K. Reuter, and A. Du, J. Mater. Chem. A 8, 599 (2020).
231. Size-Extensive Molecular Machine Learning with Global Representations
H. Jung, S. Stocker, C. Kunkel, H. Oberhofer, B. Han, K. Reuter, and J.T. Margraf, Chem. Sys. Chem. 2, e1900052 (2020).
2019
230. Ab Initio Thermodynamics of Hydrocarbons Relevant to Graphene Growth on Solid and Liquid Cu Surfaces
M. Andersen, J.S. Cingolani, and K. Reuter, J. Phys. Chem. C 123, 22299 (2019).
229. Towards First-Principles-Level Polarization Energies in Force Fields. A Gaussian Basis for the Atom-Condensed Kohn-Sham Method (ACKS2)
P. Guetlein, L. Lang, K. Reuter, J. Blumberger, and H. Oberhofer, J. Chem. Theory Comput. 15, 4516 (2019).
228. First-Principles Based Multiscale Modeling of Heterogeneous Catalysis
A. Bruix, J.T. Margraf, M. Andersen, and K. Reuter, Nature Catal. 2, 659 (2019).
227. Towards Density Functional Approximations from Coupled Cluster Correlation Energy Densities
J.T. Margraf, C. Kunkel, and K. Reuter, J. Chem. Phys. 150, 244116 (2019).
226. Benefits from Using Mixed Precision Computations in the ELPA-AEO and ESSEX-II Eigensolver Projects
A. Alvermann, A. Basermann, H.-J. Bungartz, C. Carbogno, D. Ernst, H. Fehske, Y. Futamura, M. Galgon, G. Hager, S. Huber, T. Huckle, A. Ida, A. Imakura, M. Kawai, S. Köcher, M. Kreutzer, P. Kus, B. Lang, H. Lederer, V. Manin, A. Marek, K. Nakajima, L. Nemec, K. Reuter, M. Rippl, M. Röhrig-Zöllner, T. Sakurai, M. Scheffler, C. Scheurer, F. Shahzad, D.S. Brambila, J. Thies, and G. Wellein, Japan J. Indust. Appl. Math. 36, 699 (2019).
225. Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers
D. Opalka, C. Scheurer, and K. Reuter, ACS Catal. 9, 4944 (2019).
224. Multi-Ion Conduction in Li3OCl Glass Electrolytes
H.H. Heenen, J. Voss, C. Scheurer, K. Reuter, and A. Luntz, J. Phys. Chem. Lett. 10, 2264 (2019).
223. Optimizations of the Eigensolvers in the ELPA Library
P. Kus, A. Marek, S.S. Koecher, H.-H. Kowalski, C. Carbogno, Ch. Scheurer, K. Reuter, M. Scheffler, and H. Lederer, Parallel Computing 85, 167 (2019).
222. A Practical Guide to Surface Kinetic Monte Carlo Simulations
M. Andersen, C. Panosetti, and K. Reuter, Front. Chem. 7, 202 (2019).
221. Beyond Scaling Relations for the Description of Catalytic Materials
M. Andersen, S.V. Levchenko, M. Scheffler, and K. Reuter, ACS Catal. 9, 2752 (2019).
220. Intricacies of DFT+U, not only in a Numeric Atom Centered Orbital Framework
M. Kick, K. Reuter, and H. Oberhofer, J. Chem. Theory Comput. 15, 1705 (2019).
219. Ruthenium Oxide Nanosheets for Enhanced Oxygen Evolution Catalysis in Acidic Medium
S. Laha, Y. Lee, F. Podjaski, D. Weber, V. Duppel, L.M. Schoop, F. Pielnhofer, C. Scheurer, K. Müller, U. Starke, K. Reuter, and B.V. Lotsch, Adv. Eng. Mater. 9, 1803795 (2019).
218. Efficient Simulation of Near-Edge X-ray Absorption Fine Structure (NEXAFS) in Density- Functional Theory: Comparison of Core-Level Constraining Approaches
G.S. Michelitsch and K. Reuter, J. Chem. Phys. 150, 074104 (2019).
217. Special Topic on Interfacial Electrochemistry and (Photo)electrocatalysis
T. Lian, M.T.M. Koper, K. Reuter, and J.E. Subotnik, J. Chem. Phys. 150, 041401 (2019).
216. Knowledge Discovery Through Chemical Space Networks: The Case of Organic Electronics
C. Kunkel, C. Schober, H. Oberhofer, and K. Reuter, J. Mol. Mod. 25, 87 (2019).
215. Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis
J.T. Margraf and K. Reuter, ACS Omega 4, 3370 (2019).
214. Generalized Molecular Solvation in Non-Aqueous Solutions by a Single Parameter Implicit Solvation Scheme
C. Hille, S. Ringe, M. Deimel, C. Kunkel, W.E. Acree, K. Reuter, and H. Oberhofer, J. Chem. Phys. 150, 041710 (2019).
213. Finding the Right Bricks for Molecular Lego: A Data Mining Approach to Organic Semiconductor Design
C. Kunkel, C. Schober, J.T. Margraf, K. Reuter, and H. Oberhofer, Chem. Mater. 31, 969 (2019).
212. The Structure of VOPc on Cu(111): Does V=O Point Up, or Down, or Both?
P.J. Blowey, R.J. Maurer, L.A. Rochford, D.A. Duncan, J.-H. Kang, D. Warr, A. Ramadan, T.-L. Lee, P.K. Thakur, G. Costantini, K. Reuter, and D.P. Woodruff, J. Phys. Chem. C 123, 8101 (2019).
211. Kinetics-based Computational Catalyst Design Approach for the Oxygen Evolution Reaction on Transition Metal Oxide Surfaces
C.P. Plaisance, S.D. Beinlich, and K. Reuter, J. Phys. Chem. C 123, 8287 (2019).
2018
210. Computational Design of Metal-Supported Molecular Switches: Transient Ion Formation during Light- and Electron-Induced Isomerisation of Azobenzene
R.J. Maurer and K. Reuter, J. Phys. Cond. Mat. 31, 044003 (2018).
209. Strain-Promoted Modification of Alkyne-Containing Cycloparaphenylenes
T.A. Schaub, J.T. Margraf, L. Zakharov, K. Reuter, and R. Jasti, Angew. Chem. Int. Ed. 57, 16348 (2018).
208. Assembly of Robust Holmium-Directed 2D Metal-Organic Coordination Complexes and Networks on the Ag(100) Surface
M. Uphoff, G.S. Michelitsch, R. Hellwig, K. Reuter, H. Brune, F. Klappenberger, and J.V. Barth, ACS Nano 12, 11552 (2018).
207. Chemical Shift Reference Scale for Li Solid State NMR Derived by First-Principles DFT Calculations
S.S. Köcher, P.P.M. Schleker, M.F. Graf, R.-A. Eichel, K. Reuter, J. Granwehr, and C. Scheurer, J. Mag. Res. 297, 33 (2018).
206. Response Properties at the Dynamic Water/Dichloroethane Liquid-Liquid Interface
Z. Liu, T. Stecher, H. Oberhofer, K. Reuter, and C. Scheurer, Mol. Phys. 116, 3409 (2018).
205. Making the Coupled Cluster Correlation Energy Machine-Learnable
J.T. Margraf and K. Reuter, J. Phys. Chem. A 122, 6343 (2018).
204. Remote Functionalization in Surface-Assisted Ullmann Reaction Guided by Conformational Mechanics: Organometallic Self-Assembly of 3,3',5,5'-tetrabromo-2,2',4,4',6,6'- hexafluorobiphenyl on Ag(111)
M. Lischka, G.S. Michelitsch, N. Martinosovich, J. Eichhorn, A. Rastgoo-Lahrood, T. Strunskus, R. Breuer, K. Reuter, M. Schmittel, W.M. Heckl, and M. Lackinger, Nanoscale 10, 12035 (2018).
203. A Decade of Computational Surface Catalysis
K. Reuter and H. Metiu, in “Handbook of Materials Modeling, 2nd Edition”, W. Andreoni and S. Yip (Eds.), Springer, Cham (2018). ISBN 978-3-319-50257-1
202. The Influence of Conjugated Alkynyl(aryl) Surface Groups on the Optical Properties of Silicon Nanocrystals: Photoluminescence through In-Gap States
A. Angı, R. Sinelnikov, H.H. Heenen, A. Meldrum, J.G.C. Veinot, C. Scheurer, K. Reuter, O. Ashkenazy, D. Azulay, I. Balberg, O. Millo, and B. Rieger, Nanotechnology 29, 355705 (2018).
201. Atomic Scale Switches Based on Self-Assembled Surface Magic Clusters M. Franz, C. Panosetti, J. Grosse, T. Amrhein, K. Reuter, and M Dähne, Appl. Phys. Lett. 112, 253103 (2018).
200. Lewis-Brønsted Acid Pairs in Ga/H-ZSM-5 for the Dehydrogenation of Light Alkanes
M.W. Schreiber, C.P. Plaisance, M. Baumgärtl, K. Reuter, A. Jentys, R Bermejo-Deval, J.A. Lercher, J. Am. Chem. Soc. 140, 4849 (2018).
199. IRRAS and DFT Investigations of Ultrathin ZnO Films Formed on AgZn(111)
M. Andersen, X. Yu, M. Kick, Y. Wang, C. Wöll, and K. Reuter, J. Phys. Chem. C 122, 4963 (2018).
198. Genarris: Random Generation of Molecular Crystal Structures and Fast Screening with a Harris Approximation
X. Li, F. Curtis, T. Rose, C. Schober, A. Vazquez-Mayagoitia, K. Reuter, H. Oberhofer, and N. Marom, J. Chem. Phys. 148, 241701 (2018).
197. Surface Chemistry of 1- and 3-Hexyne on Pt(111): Desorption, Decomposition and Dehydrocyclization
M. Roetzer, M. Krause, A. Crampton, E. Mitterreiter, H. Heenen, F. Schweinberger, K. Reuter, and U. Heiz, J. Phys. Chem. C 122, 4428 (2018).
196. First-Principles Computational Screening of Dopants to Improve the Deacon Process over RuO2
Z. Yao and K. Reuter, Chem. Cat. Chem. 10, 465 (2018).
195. Benchmarks and Dielectric Constants for Reparametrized OPLS and Polarizable Force Field Models of Chlorinated Hydrocarbons
Z. Liu, J. Timmermann, K. Reuter, and C. Scheurer, J. Phys. Chem. B 122, 770 (2018).
194. Addressing Global Uncertainty and Sensitivity in First-Principles Based Microkinetic Models by an Adaptive Sparse Grid Approach
S. Döpking, C.P. Plaisance, D. Strobusch, K. Reuter, C. Scheurer, and S. Matera, J. Chem. Phys. 148, 034102 (2018).
193. Energy Dissipation at Metal Surfaces
S.P. Rittmeyer, V.J. Bukas, and K. Reuter, Adv. Phys. X 3, 1381574 (2018).
2017
192. Theoretical Evidence for Unexpected O-Rich Phases at Corners of MgO Surfaces
S. Bhattacharya, D. Berger, K. Reuter, L.M. Ghiringhelli, and S.V. Levchenko, Phys. Rev. Mat. 1, 071601 (2017).
191. An Efficient Implicit Solvation Method for Full Potential DFT
M. Sinstein, C. Scheurer, S. Matera, V. Blum, K. Reuter, and H. Oberhofer, J. Chem. Theory Comput. 13, 5582 (2017).
190. Multi-Photon Absorption in Metal-Organic Frameworks
R. Medishetty, L. Nemec, V. Nalla, S. Henke, M. Samoć, K. Reuter, R.A. Fischer, Angew. Chem. Int. Ed. 56, 14743 (2017).
189. Non-Adiabatic Vibrational Damping of Molecular Adsorbates: Insights into Electronic Friction and the Role of Electronic Coherence
S.P. Rittmeyer, J. Meyer, and K. Reuter, Phys. Rev. Lett. 119, 176808 (2017).
188. Local-Metrics Error-Based Shepard Interpolation as Surrogate for Highly Non-Linear Materials Models in High Dimensions
J.M. Lorenzi, T. Stecher, K. Reuter, and S. Matera, J. Chem. Phys. 147, 164106 (2017).
187. Constrained-Orbital Density Functional Theory – Computational Method and Applications to Surface Chemical Processes
C.P. Plaisance, R.A. van Santen and K. Reuter, J. Chem. Theor. Comp. 13, 3561 (2017).
186. Charge Transport in Molecular Materials: An Assessment of Computational Methods
H. Oberhofer, K. Reuter, and J. Blumberger, Chem. Rev. 117, 10319 (2017).
185. Assessment of Mean-Field Microkinetic Models for CO Methanation on Stepped Metals using Accelerated kinetic Monte Carlo
M. Andersen, C.P. Plaisance, and K. Reuter, J. Chem. Phys. 147, 152705 (2017).
184. Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials
H.H. Heenen, C. Scheurer, and K. Reuter, Nano Lett. 17, 3884 (2017).
183. Interpretation of X-ray Absorption Spectroscopy in the Presence of Surface Hybridization
K. Diller, R.J. Maurer, M. Müller, and K. Reuter, J. Chem. Phys. 146, 214701 (2017).
182. Li+ Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li3OCl Electrolyte
S. Stegmaier, J. Voss, K. Reuter, and A.C. Luntz, Chem. Mater. 29, 4330 (2017).
181. Scaling-Relation Based Analysis of Bifunctional Catalysis: The Case for Well-Mixed Bimetallic Alloys
M. Andersen, A.J. Medford, J.K. Nørskov, and K. Reuter, ACS Catal. 7, 3960 (2017).
180. A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optical Active Metal-Organic Frameworks
R. Medishetty, V. Nalla, S. Henke, L. Nemec, H. Sun, K. Reuter, R.A. Fischer, Adv. Mat. 29, 1605637 (2017).
179. Transferable Ionic Parameters for First-Principles Poisson-Boltzmann Solvation Calculations: Neutral Solutes in Aqueous Monovalent Salt Solutions
S. Ringe, H. Oberhofer, and K. Reuter, J. Chem. Phys. 146, 134103 (2017).
178. Future’s Challenge in Heterogeneous Catalysis: Understanding Catalysts under Dynamic Reaction Conditions
K.F. Kalz, R. Kraehnert, M. Dvoyashkin, R. Dittmeyer, R. Gläser, U. Krewer, K. Reuter, J.-D. Grunwaldt, Chem. Cat. Chem. 9, 17 (2017).
177. Consecutive Reactions of Small, Free Tantalum Clusters with Dioxygen: Degrading Metal Oxide Formation Determined by Relaxation Dynamics
J.F. Eckhard, D. Neuwirth, C. Panosetti, H. Oberhofer, K. Reuter, M. Tschurl, and U. Heiz, Phys. Chem. Chem. Phys. 19, 5985 (2017).
176. Perspective: On the Active Site Model in Computational Catalyst Screening
K. Reuter, C.P. Plaisance, H. Oberhofer, and M. Andersen, J. Chem. Phys. 146, 040901 (2017)
175. A Comparative Study of Atomic Oxygen Adsorption at Pd Surfaces from Density Functional Theory
V.J. Bukas and K. Reuter, Surf. Sci. 658, 38 (2017).
174. Phononic Dissipation During "Hot" Adatom Motion: A QM/Me Study of O2 Dissociation at Pd Surfaces
V.J. Bukas and K. Reuter, J. Chem. Phys. 146, 014702 (2017).
2016
173. First-Principles Free-Energy Barriers for Photo-Electrochemical Surface Reactions: Proton Abstraction at TiO2(110)
T. Stecher, K. Reuter, and H. Oberhofer, Phys. Rev. Lett. 117, 276001 (2016).
172. Towards Routine GIPAW Calculations for Metallic Systems: The Case of ScT2Al (T = Ni, Pd, Pt, Cu, Ag, Au) Heusler Phases
A.R. Ferreira, K. Reuter, and C. Scheurer, J. Phys. Chem. C 120, 25530 (2016).
171. Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs
S.P. Rittmeyer, D.J. Ward, P. Gütlein, J. Ellis, W. Allison, and K. Reuter, Phys. Rev. Lett. 117, 196001 (2016).
170. Surface Adsorption Energetics Studied with “Gold Standard” Wavefunction Based Ab Initio Methods: Small Molecule Binding to TiO2(110)
A. Kubas, D. Berger, H. Oberhofer, D. Maganas, K. Reuter, and F. Neese, J. Phys. Chem. Lett. 7, 4207 (2016).
169. Hot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First- Principles Study of the Equilibration Dynamics of Exothermic Surface Reactions
V.J. Bukas and K. Reuter, Phys. Rev. Lett. 117, 146101 (2016).
168. Virtual Screening for High Carrier Mobility in Organic Semiconductors
C. Schober, K. Reuter, and H. Oberhofer, J. Phys. Chem. Lett. 7, 3973 (2016).
167. In Silico Prediction of Dissolution Rates of Pharmaceutical Ingredients
B. Dogan, J. Schneider, and K. Reuter, Chem. Phys. Lett. 662, 52 (2016).
166. Global Structure Search for Molecules on Surfaces: Efficient Sampling with Curvilinear Coordinates
K. Krautgasser, C. Panosetti, D. Palagin, K. Reuter, and R.J. Maurer, J. Chem. Phys. 145, 084117 (2016).
165. Function-Space Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT
S. Ringe, H. Oberhofer, C. Hille, S. Matera, and K. Reuter, J. Chem. Theor. Comp. 12, 4052 (2016).
164. Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods
A.M. Reilly, R.I. Cooper, C.S. Adjiman, S. Bhattacharya, A.D. Boese, J.G. Brandenburg, P.J. Bygrave, R. Bylsma, et al., Acta Cryst. Sect. B72, 439 (2016).
163. Synergistic Inhibition of Oxide Formation in Oxidation Catalysis: A First-Principles Kinetic Monte Carlo Study of NO+CO Oxidation at Pd(100)
J.M. Lorenzi, S. Matera, and K. Reuter, ACS Catal. 6, 5191 (2016).
162. Switching of an Azobenzene-Tripod Molecule on Ag(111)
K. Scheil, T.G. Gopakumar, J. Bahrenburg, F. Temps, R.J. Maurer, K. Reuter, and R. Berndt, J. Phys. Chem. Lett. 7, 2080 (2016).
161. Adsorption Structures and Energetics of Molecules on Metal Surfaces: Bridging Experiment and Theory
R.J. Maurer, V.G. Ruiz, J. Camarillo-Cisneros, W. Liu, N. Ferri, K. Reuter, and A. Tkatchenko, Prog. Surf. Sci. 91, 72 (2016).
160. Interplay between Nanometer-Scale Local Strain Variations and Externally Applied Strain in Graphene
G.J. Verbiest, C. Stampfer, S.E. Huber, M. Andersen, and K. Reuter, Phys. Rev. B 93, 195438 (2016).
159. DFT Simulations of 7Li Solid State NMR Spectral Parameters and Li+ Ion Migration Barriers in Li2ZrO3
A.R. Ferreira, K. Reuter, and C. Scheurer, RSC Adv. 6, 41015 (2016).
158. First Carbon-Carbon Bond and First Olefin Formation in Methanol Conversion to Hydrocarbons
Y. Liu, S. Müller, D. Berger, J. Jelic, K. Reuter, M. Tonigold, M. Sanchez-Sanchez, and J.A. Lercher, Angew. Chemie Int. Ed. 55, 5723 (2016).
157. Quantum Chemistry of the Oxygen Evolution Reaction on Cobalt(II,III) Oxide – Implications for Designing the Optimal Catalyst
C.P. Plaisance, K. Reuter, and R.A. van Santen, Faraday Discuss. 188, 199 (2016).
156. Communication: Charge-Population Based Dispersion Interactions for Molecules and Materials
M. Stöhr, G.S. Michelitsch, J.C. Tully, K. Reuter, and R.J. Maurer, J. Chem. Phys. 144, 151101 (2016).
155. Analyzing the Case for Bifunctional Catalysis
M. Andersen, A.J. Medford, J.K. Nørskov, and K. Reuter, Angew. Chemie Int. Ed. 55, 5210 (2016).
154. Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111)
R.J. Maurer, W. Liu, I. Poltavsky, T. Stecher, H. Oberhofer, K. Reuter, and A. Tkatchenko, Phys. Rev. Lett. 116, 146101 (2016).
153. Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111)
J.A. Lloyd, A.C. Papageorgiou, S. Fischer, S.C. Oh, Ö. Saǧlam, K. Diller, D.A. Duncan, F. Allegretti, F. Klappenberger, M. Stöhr, R.J. Maurer, K. Reuter, J. Reichert, and J.V. Barth, Nano Lett. 16, 1884 (2016).
152. Role of Amine Functionality for CO2 Chemisorption on Silica
M.W. Hahn, J. Jelic, E. Berger, K. Reuter, A. Jentys, and J.A. Lercher, J. Phys. Chem. B 120, 1988 (2016).
151. Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis
K. Reuter, Catal. Lett. 146, 541 (2016).
150. Critical Analysis of Fragment Orbital DFT Schemes for the Calculation of Electronic Coupling Values
C. Schober, K. Reuter, and H. Oberhofer, J. Chem. Phys. 144, 054103 (2016).
149. Interfacial Charge Rearrangement and Intermolecular Interactions: Density-Functional Theory Study of Free-Base Porphine Adsorbed on Ag(111) and Cu(111)
M. Müller, K. Diller, R.J. Maurer, and K. Reuter, J. Chem. Phys. 144, 024701 (2016).
148. Spin Manipulation by Creation of Single-Molecule Radical Cations
S. Karan, N. Li, Y. Zhang, Y. He, I.-P. Hong, H. Song, J.-T. Lü, Y. Wang, L. Peng, K. Wu, G.S. Michelitsch, R.J. Maurer, K. Diller, K. Reuter, A. Weismann, and R. Berndt, Phys. Rev. Lett. 116, 027201 (2016).
2015
147. Structure Sensitivity in Oxide Catalysis: First-Principles Kinetic Monte Carlo Simulations for CO Oxidation at RuO2(111)
T. Wang and K. Reuter, J. Chem. Phys. 143, 204702 (2015) .
146. Interfacial Challenges in Solid-State Li Ion Batteries
A.C. Luntz, J. Voss, and K. Reuter, J. Phys. Chem. Lett. 6, 4599 (2015).
145. Global Materials Structure Search with Chemically-Motivated Coordinates
C. Panosetti, K. Krautgasser, D. Palagin, K. Reuter, and R.J. Maurer, Nano Lett. 15, 8044 (2015).
144. Coverage-Driven Dissociation of Azobenzene on Cu(111): A Route Towards Defined Surface Functionalization
M. Willenbockel, R.J. Maurer, C. Bronner, M. Schulze, B. Stadtmüller, S. Soubatch, P. Tegeder, K. Reuter, and F.S. Tautz, Chem. Commun. 51, 15324 (2015).
143. First-Principles Embedded-Cluster Calculations of the Neutral and Charged Oxygen Vacancy at the Rutile TiO2(110) Surface
D. Berger, H. Oberhofer, and K. Reuter, Phys. Rev. B 92, 075308 (2015).
142. Fingerprints of Energy Dissipation for Exothermic Surface Chemical Reactions: O2 on Pd(100)
V.J. Bukas, S. Mitra, J. Meyer, and K. Reuter, J. Chem. Phys. 143, 034705 (2015).
141. Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent Atom Approximation
S.P. Rittmeyer, J. Meyer, J.I. Juaristi, and K. Reuter, Phys. Rev. Lett. 115, 046102 (2015).
140. Thiolate-Bonded Self-Assembled Monolayers on Ni(111): Bonding Strength, Structure and Stability
F. Blobner, P.N. Abufager, R. Han, J. Bauer, D.A. Duncan, R.J. Maurer, K. Reuter, P. Feulner, and F. Allegretti, J. Phys. Chem. C 119 ,15455 (2015).
139. 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
D. Denysenko, J. Jelic, O.V. Magdysyuk, K. Reuter, and D. Volkmer, Micropor. Mesopor. Mat. 216, 146 (2015).
138. Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multi-Scale Modeling
S. Matera, S. Blomberg, M.J. Hoffmann, J. Zetterberg, J. Gustafson, E. Lundgren, and K. Reuter, ACS Catal. 5 , 4514 (2015).
137. Photoswitching in Nanoporous, Crystalline Solids: An Experimental and Theoretical Study for Azobenzene Linkers Incorporated in Metal-Organic Frameworks
Z. Wang, L. Heinke, J. Jelic, M. Cakici, M. Dommaschk, R.J. Maurer, H. Oberhofer, S. Grosjean, R. Herges, S. Bräse, K. Reuter, and C. Wöll, Phys. Chem. Chem. Phys. 17, 14582 (2015).
136. Postsynthetic Metal and Ligand Exchange in MFU-4l: Combinatorial Approach toward Functional Metal-Organic Frameworks Comprising Single-Site Active Centers
D. Denysenko, J. Jelic, K. Reuter, and D. Volkmer, Chem. Eur. J. 21, 8188 (2015).
135. Multi-Lattice Kinetic Monte Carlo Simulations from First-Principles: Reduction of the Pd(100) Surface Oxide by CO
M.J. Hoffmann, M. Scheffler, and K. Reuter, ACS Catal. 5, 1199 (2015).
134. Ab Initio Prediction of the Equilibrium Shape of Supported Ag Nanoparticles on alpha-Al2O3 (0001)
M. Garcia-Mota, M. Rieger, and K. Reuter, J. Catal. 321, 1 (2015).
2014
133. Evaluating Different Classes of Porous Materials for Carbon Capture
J.M. Huck, L.-C. Lin, A.H. Berger, M.N. Shahrak, R.L. Martin, A.S. Bhown, M. Haranczyk, K. Reuter, and B. Smit, Eng. & Environm. Sci. 7, 4132 (2014).
132. Efficient Calculation of Microscopic Dissolution Rate Constants: The Aspirin-Water Interface
J. Schneider and K. Reuter, J. Phys. Chem. Lett. 5, 3859 (2014).
131. Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First- Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics
S. Matera, M. Maestri, A. Cuoci, and K. Reuter, ACS Catal. 4, 4081 (2014).
130. Quantitative Determination of a Nano Object's Atom Density Without Atomic Resolution
C. Zaum, J. Meyer, K. Reuter, and K. Morgenstern, Phys. Rev. B 90, 165418 (2014).
129. Temperature-Dependent Templated Growth of Porphine Thin Films on the (111) Facets of Copper and Silver
K. Diller, F. Klappenberger, F. Allegretti, A.C. Papageorgiou, S. Fischer, D.A. Duncan, R.J. Maurer, J.A. Lloyd, S.C. Oh, K. Reuter, and J.V. Barth, J. Chem. Phys. 141, 144703 (2014).
128. Thermodynamics of Surface Defects at the Aspirin/Water Interface
J. Schneider, C. Zheng, and K. Reuter, J. Chem. Phys. 141, 124702 (2014).
127. Vibrational Spectra and Structures of Bare and Xe-Tagged Cationic SinOm+ Clusters
M. Savoca, J. Langer, D.J. Harding, D. Palagin, K. Reuter, O. Dopfer, and A. Fielicke, J. Chem. Phys. 141, 104313 (2014).
126. Dissolution Study of Active Pharmaceutical Ingredients Using Molecular Dynamics Simulation with Classical Force Fields
M.M. Greiner, E. Elts, J. Schneider, K. Reuter, and H. Briesen, J. Cryst. Growth 405, 122 (2014).
125. Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework
D. Berger, A.J. Longsdail, H. Oberhofer, M.R. Farrow, R.A. Catlow, P.Sherwood, A.A. Sokol, V. Blum, and K. Reuter, J. Chem. Phys. 141, 025105 (2014).
124. kmos: A Lattice Kinetic Monte Carlo Framework
M.J. Hoffmann, S. Matera, and K. Reuter, Comp. Phys. Commun. 185, 2138 (2014).
123. Role of Physisorption States in Molecular Scattering: A Semi-Local Density-Functional Theory Study on O2/Ag(111)
I. Goikoetxea, J. Meyer, J.I. Juaristi, M. Alducin, and K. Reuter, Phys. Rev. Lett. 112, 156101 (2014).
122. Modeling Heat Dissipation at the Nanoscale: An Embedding Approach for Chemical Reaction Dynamics on Metal Surfaces
J. Meyer and K. Reuter, Angew. Chemie Int. Ed. 53, 4721 (2014).
121. Scorpionate-Type Coordination in MFU-4l Metal-Organic Frameworks: Small Molecule Binding and Activation Upon Thermally Activated Formation of Open Metal Sides
D. Denysenko, M. Grzywa, J. Jelic, K. Reuter, and D. Volkmer, Angew. Chemie Int. Ed. 53, 5832 (2014).
120. X-Ray Standing Wave Simulations Based on Fourier Vector Analysis as a Method to Retrieve Complex Molecular Adsorption Geometries
G. Mercurio, R.J. Maurer, S. Hagen, F. Leyssner, J. Meyer, P. Tegeder, S. Soubatch, K Reuter, and F.S. Tautz, Frontiers in Phys. 2, 2 (2014).
119. Long Range Periodicity of S/Au(111) Structures at Low and Intermediate Coverages
P.N. Abufager, G. Zampieri, K. Reuter, M.L. Martiarena, and H.F. Busnengo, J. Phys. Chem. C 118, 290 (2014).
118. CO Oxidation on Pd(100) vs. PdO(√5x√5)R27°: First-Principles Kinetic Phase Diagrams and Bistability Conditions
M.J. Hoffmann and K. Reuter, Topics Catal. 57, 159 (2014).
2013
117. Computational Screening Study towards Redox-Active Metal-Organic Frameworks
J. Jelic, D. Denysenko, D. Volkmer, and K. Reuter, New J. Phys. 15, 115004 (2013).
116. Chemical Activity of Thin Oxide Layers: Strong Support Interactions Yielding a New Thin Film Phase of ZnO
V. Schott, H. Oberhofer, A. Birkner, M. Xu, Y. Wang, M. Muhler, K. Reuter, and Ch. Wöll, Angew. Chemie Int. Ed. 52, 11925 (2013).
115. Multi-Doping of Si Cages: High Spin States beyond the Single-Dopant Septet Limit
D. Palagin, T. Teufl, and K. Reuter, J. Phys. Chem. C 117, 16182 (2013) .
114. Broken Symmetry of an Adsorbed Molecular Switch Determined from Scanning Tunneling Spectroscopy
T. G. Gopakumar, T. Davran-Candan, J. Bahrenburg, R. J. Maurer, F. Temps, K. Reuter, and R. Berndt, Angew. Chem. Int. Ed. 52, 11007 (2013).
113. First-Principles Thermodynamic Screening Approach to Photo-Catalytic Water Splitting with Co-Catalysts
H. Oberhofer and K. Reuter, J. Chem. Phys. 139, 044710 (2013).
112. Quantification of Finite-Temperature Effects on Adsorption Geometries of π-Conjugated Molecules: Implications for Benchmarking
G. Mercurio, R.J. Maurer, W. Liu, S. Hagen, F. Leyssner, P. Tegeder, J. Meyer, A. Tkatchenko, S. Soubatch, K. Reuter, and F. S. Tautz, Phys. Rev. B 88, 035421 (2013).
111. Excited-State Potential-Energy Surfaces of Metal-Adsorbed Organic Molecules from Linear Expansion Delta-Self-Consistent Field Density-Functional Theory (ΔSCF-DFT)
R.J. Maurer, and K. Reuter, J. Chem. Phys. 139, 014708 (2013).
110. Exploring Pretreatment-Morphology Relationships: Ab Initio Wulff Construction for RuO2 Nanoparticles under Oxidizing Conditions
T. Wang, J. Jelic, D. Rosenthal, and K. Reuter, Chem. Cat. Chem. 5, 3398 (2013).
109. Ready, Set and no Action: A Static Perspective on Potential Energy Surfaces Commonly used in Gas-Surface Dynamics
V.J. Bukas, J. Meyer, M. Alducin, and K. Reuter, Z. Phys. Chem. 227, 1523 (2013).
108. Adsorption Structure Determination of a Large Polyaromatic Trithiolate on Cu(111): Combination of LEED-I(V) and DFT-D
T. Sirtl, J. Jelic, J. Meyer, K. Das, W.M. Heckl, W. Moritz, J. Rundgren, M Schmittel, K. Reuter, and M Lackinger, Phys. Chem. Chem. Phys 15, 11054 (2013).
107. Coverage- and Temperature-Controlled Isomerization of (E)-3,5-di-tert-butyl-N-(3,5-di-tert-butylbenzylidene)aniline on Au(111)
C. Gahl, D. Brete, F. Leyssner, M. Koch, E.R. McNellis, J. Mielke, R. Carley, L. Grill, K. Reuter, P. Tegeder, and M. Weinelt , J. Am. Chem. Soc. 135, 4273 (2013).
106. In Situ X-Ray Photoelectron Spectroscopy of Model Catalysts: At the Edge of the Gap
S. Blomberg, M.J. Hoffmann, J. Gustafson, N.M. Martin, V.R. Fernandes, A. Borg, Z. Liu, R. Chang, S. Matera, K. Reuter, and E. Lundgren, Phys. Rev. Lett. 110, 117601 (2013).
105. MSi20H20 Aggregates: From Simple Building Blocks to Highly Magnetic Functionalized Materials
D. Palagin and K. Reuter, ACS Nano 7, 1763 (2013)
104. Control of Intermolecular Bonds by Deposition Rates at Room Temperature: Hydrogen Bonds vs. Metal-Coordination in Trinitrile Monolayers
T. Sirtl, S. Schlögl, A. Rastgoo-Lahrood, J. Jelic, S. Neogi, M. Schmittel, W.M. Heckl, K. Reuter, and M. Lackinger, J. Am. Chem. Soc. 135, 691 (2013).
103. O2 Adsorption Dynamics at Metal Surfaces: Non-Adiabatic Effects, Dissociation, and Dissipation
C. Carbogno, A. Groß, J. Meyer, and K. Reuter, in Dynamics of Gas-Surface Interactions: Atomic-Level Understanding of Scattering Processes at Surfaces , R. Diez Muino and H.F. Busnengo (Eds.), Springer Series in Surface Science Vol. 50, Berlin (2013).
2012
102. Bistability Loss as Key Feature in Azobenzene (Non-)Switching on Metal Surfaces
R.J. Maurer and K. Reuter, Angew. Chem. Int. Ed. 51, 12009 (2012).
101. When Atomic-Scale Resolution is not Enough: Spatial Effects in In-Situ Model Catalyst Studies
S. Matera and K. Reuter, J. Catal. 295, 261 (2012).
100. First-Principles Kinetic Modeling in Heterogeneous Catalysis: An Industrial Perspective on Best-Practice, Gaps and Needs
M.K. Sabbe, M.-F. Reyniers, and K. Reuter, Cat. Sci. Technol. 2, 2010 (2012). Invited perspective
99. Mixed Self-Assembled Monolayers of Azobenzene Photoswitches with Trifluoromethyl and Cyano End-Groups
D. Brete, D. Pryzembel, Ch. Eickhoff, R. Carley, W. Freyer, K. Reuter, C. Gahl, and M. Weinelt, J. Phys.: Condens Matter 24, 394015 (2012).
98. "Evaluation of Endohedral Doping of Hydrogenated Si Fullerenes as a Route to Magnetic Si Building Blocks"
D. Palagin and K. Reuter, Phys. Rev. B 86, 045416 (2012).
97. Resolution-of-Identity Approach to Hartree-Fock, Hybrid Density Functionals, RPA, MP2, and GW with Numeric Atom-Centered Orbital Basis Functions
X. Ren, P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A. Sanfilippo, K. Reuter, and M. Scheffler, New J. Phys. 14, 053020 (2012).
96. Molecular-Level Understanding of the Kinetic Role of CO2 in Reforming Processes Through a Hierarchical Multiscale Approach
M. Maestri and K. Reuter, Chem. Eng. Sci. 74, 296-299 (2012).
95. "Non-Adiabatic Effects during the Dissociative Adsorption of O2 at Ag(111)? A First-Principles Divide and Conquer Study"
I. Goikoetxea, J. Beltran, J. Meyer, J.I. Juaristi, M. Alducin, and K. Reuter, New J. Phys. 14, 013050 (2012).
94. Reversible Gas-Phase Redox Processes Catalyzed by Co-Exchanged MFU 4l(arge)
D. Denysenko, T. Werner, M. Grzywa, A. Puls, V. Hagen, G. Eickerling, J. Jelic, K. Reuter, and D. Volkmer, Chem. Commun. 48, 1236 (2012).
2011
93. "Assessing Computationally Efficient Isomerization Dynamics: ΔSCF Density-Functional Theory Study of Azobenzene Molecular Switching"
R.J. Maurer and K. Reuter, J. Chem. Phys. 135, 224303 (2011).
92. Anomalous Scaling in Heteroepitaxial Island Dynamics on Ag(100)
Ch. Zaum, M. Rieger, K. Reuter, and K. Morgenstern, Phys. Rev. Lett. 107, 046101 (2011).
91. Electron-Hole Pairs During the Adsorption Dynamics of O2 on Pd(100): Exciting or Not?
J. Meyer and K. Reuter, New J. Phys. 13, 085010 (2011).
90. On the Stability of "Non-Magic" Endohedrally Doped Si Clusters: A First-Principles Sampling Study of MSi16+ (M=Ti,V,Cr)
D. Palagin, M. Gramzow, and K. Reuter, J. Chem. Phys. 134, 244705 (2011).
89. First-Principles Kinetic Monte Carlo Simulations for Heterogeneous Catalysis: Concepts, Status and Frontiers
K. Reuter, in Modelling Heterogeneous Catalytic Reactions: From the Molecular Process to the Technical System , O. Deutschmann (Ed.), Wiley-VCH, Weinheim (2011).
88. 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
P.N. Abufager, J.G. Solano Canchaya, Y. Wang, M. Alcami, F. Martin, L. Alvarez Soria, M.L. Martiarena, K. Reuter, and H.F. Busnengo, Phys. Chem. Chem. Phys. 13, 9353 (2011).
87. Adlayer Inhomogeneity without Lateral Interactions: Rationalizing Correlation Effects in the CO Oxidation at RuO2(110) with First-Principles Kinetic Monte Carlo
S. Matera, H. Meskine, and K. Reuter, J. Chem. Phys. 134, 064713 (2011).
86. Structure of the Methylthiolate Monolayer on Ag(111): The Role of Substrate Vacancies
P.N. Abufager, L. Alvarez Soria, M.L. Martiarena, K. Reuter, and H.F. Busnengo, Chem. Phys. Lett. 503, 71 (2011).
85. Semi-Empirical Rate Constants for Complex Chemical Kinetics: First-Principles Assessment and Rational Refinement
M. Maestri and K. Reuter, Angew. Chemie Int. Ed. 50, 1194 (2011).
2010
84. Bulky Spacer Groups a Valid Strategy to Control the Coupling of Functional Molecules to Surfaces?
E.R. McNellis, G. Mercurio, S. Hagen, F. Leyssner, J. Meyer, S. Soubatch, M. Wolf, K. Reuter, P. Tegeder, and F.S. Tautz, Chem. Phys. Lett. 499, 247 (2010).
83. Transport Limitations and Bistability in In Situ CO Oxidation at RuO2(110): First-Principles Based Multi-Scale Modeling
S. Matera and K. Reuter, Phys. Rev. B 82, 085446 (2010).
82. Oxygen Adsorption on Stepped Pd(100) Surfaces
F. Li, F. Allegretti, S. Surnev, F.P. Netzer, Y. Zhang, W.-B. Zhang, and K. Reuter, Surf. Sci. 604, 1813 (2010).
81. Structural Metastability of Endohedral Silicon Fullerenes
A. Willand, M. Gramzow, S.A. Ghasemi, L. Genovese, Th. Deutsch, K. Reuter, and S. Goedecker, Phys. Rev. B 81, 201405(R) (2010).
80. Azobenzene versus 3,3',5,5'-Tetra-Tert-Butyl-Azobenzene (TBA) at Au(111): Characterizing the Role of Spacer Groups
E.R. McNellis, C. Bronner, J. Meyer, M. Weinelt, P. Tegeder, and K. Reuter, Phys. Chem. Chem. Phys. 12, 6404 (2010).
79. Role of Surface Oxides in NOx Storage Reduction Catalysts
J. Jelic, K. Reuter, and R. Meyer, Chem. Cat. Chem. 2, 658 (2010).
78. "Water Adsorption and Dissociation at SrTiO3(001) Revisited: A Density-Functional Theory Study"
H. Guhl, W. Miller, and K. Reuter, Phys. Rev. B 81, 155455 (2010).
77. Structure and Excitonic Coupling in Self-Assembled Monolayers of Azobenzene-Functionalized Alkanethiols
C. Gahl, R. Schmidt, D. Brete, E. McNellis, W. Freyer, R. Carley, K. Reuter, and M. Weinelt, J. Am. Chem. Soc. 132, 1831 (2010).
76. Oxygen Ad-atoms at SrTiO3(001): A Density-Functional Theory Study
H. Guhl, W. Miller, and K. Reuter, Surf. Sci. 604, 372 (2010).
75. Structure and Energetics of Azobenzene at Ag(111): Benchmarking Semi-Empirical Dispersion Correction Schemes
G. Mercurio, E. McNellis, I. Martin, S. Hagen, F. Leyssner, S. Soubatch, J. Meyer, M. Wolf, P. Tegeder, F.S. Tautz, and K. Reuter, Phys. Rev. Lett. 104, 036102 (2010).
74. Signatures of Non-Adiabatic O2 Dissociation Dynamic at Al(111): First-Principles Fewest-Switch Study
C. Carbogno, J. Behler, K. Reuter, and A. Groß, Phys. Rev. B 81, 035410 (2010).
2009
73. Azobenzene at Coinage Metal Surfaces: The Role of Dispersive van der Waals Interactions ,
E.R. McNellis, J. Meyer, and K. Reuter, Phys. Rev. B 80, 205414 (2009).
72. O- and H-Induced Surface Core Level Shifts on Ru(0001): Prevalence of the Additivity Rule ,
S. Lizzit, Y. Zhang, K.L. Kostov, L. Setaccia, A. Baraldi, D. Menzel, and K. Reuter, J. Phys.: Condens. Matter 21, 134009 (2009).
71. Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals
V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler, Comp. Phys. Commun. 180, 2175 (2009).
70. Stabilizing a Molecular Switch at Solid Surfaces: Density-Functional Theory Study of Azobenzene at Cu(111), Ag(111) and Au(111)
E. McNellis, J. Meyer, A. Dehghan Baghi, and K. Reuter, Phys. Rev. B 80, 035414 (2009).
69. Experimental and Theoretical Study of Oxygen Adsorption Structures on Ag(111)
J. Schnadt, J. Knudsen, X.-L. Hu, A. Michaelides, R.T. Vang, K. Reuter, Z. Li, E. Laegsgaard, M. Scheffler, and F. Besenbacher, Phys. Rev. B 80, 075424 (2009).
68. First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies
S. Matera and K. Reuter, Catal. Letters 133, 156 (2009).
67. Assessing the Efficiency of First-Principles Basin-Hopping Sampling
R. Gehrke and K. Reuter, Phys. Rev. B 79, 085412 (2009).
66. Examination of the Concept of Degree of Rate Control by First-Principles Kinetic Monte Carlo Simulations
H. Meskine, S. Matera, M. Scheffler, K. Reuter, and H. Metiu, Surf. Sci. 603, 1724 (2009).
65. Nature of Ar Bonding to Small Con+ Clusters and its Effect on the Structure Determination by Far-Infrared Absorption Spectroscopy
R. Gehrke, P. Gruene, A. Fielicke, G. Meijer, and K. Reuter, J. Chem. Phys. 130, 034306 (2009).
64. Robustness of Cut and Splice Genetic Algorithms in the Structural Optimization of Atomic Clusters
V.A. Froltsov and K. Reuter, Chem. Phys. Lett. 473, 363 (2009).
2008
63. First-Principles Statistical Mechanics Approach to Step Decoration at Surfaces
Y. Zhang and K. Reuter, Chem. Phys. Lett 465, 303 (2008).
62. Alloy Surface Segregation in Reactive Environments: A First-Principles Atomistic Thermodynamics Study of Ag3Pd(111) in Oxygen Atmospheres
J.R. Kitchin, K. Reuter, and M. Scheffler, Phys. Rev. B 77, 075437 (2008).
61. Nonadiabatic Effects in the Dissociation of Oxygen Molecules at the Al(111) Surface
J. Behler, K. Reuter, and M. Scheffler, Phys. Rev. B 77, 115421 (2008).
60. Azobenzene-Functionalized Alkanethiols in Self-Assembled Monolayers on Gold
R. Schmidt, E. McNellis, W. Freyer, D. Brete, T. Giessel, C. Gahl, K. Reuter, and M. Weinelt, Appl. Phys. A 93, 267 (2008).
59. Fingerprints for Spin-Selection Rules in the Interaction Dynamics of O2 with Al(111)
C. Carbogno, J. Behler, A. Groß, and K. Reuter, Phys. Rev. Lett. 101, 096104 (2008).
58. CO Oxidation on Pd(100) at Technologically Relevant Pressure Conditions: A First-Principles Kinetic Monte Carlo Study
J. Rogal, K. Reuter, and M. Scheffler, Phys. Rev. B 77, 155410 (2008).
57. Effect of Surface Nanostructure on Temperature Programmed Reaction Spectroscopy: First-Principles Kinetic Monte Carlo Simulations of CO Oxidation at RuO2(110)
M. Rieger, J. Rogal, and K. Reuter, Phys. Rev. Lett. 100, 016105 (2008).
2007
56. Nonadiabatic Potential-Energy Surfaces from Constrained Density-Functional Theory
J. Behler, B. Delley, K. Reuter, and M. Scheffler, Phys. Rev. B 75, 115409 (2007).
55. CO Oxidation at Pd(100): A First-Principles Constrained Thermodynamics Study
J. Rogal, K. Reuter, and M. Scheffler, Phys. Rev. B 75, 205433 (2007).
54. Does Phenomenological Kinetics Provide an Adequate Description of Heterogeneous Catalytic Reactions?
B. Temel, H. Meskine, K. Reuter, M. Scheffler, and H. Metiu, J. Chem. Phys. 126, 204711 (2007).
53. Spectral Broadening due to Long-Range Coulomb Interactions in the Molecular Metal TTF-TCNQ ,
L. Cano-Cortés, A. Dolfen, J. Merino, J. Behler, B. Delley, K. Reuter, and E. Koch, Europ. Phys. J. B 56, 173 (2007), Rapid Note.
52. Towards an Exact Treatment of Exchange and Correlation in Materials: Application to the CO Adsorption Puzzle and Other Systems
Q.-M. Hu, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 98, 176103 (2007); Phys. Rev. Lett. 99, 169903 (E) (2007).
51. Ab initio Atomistic Thermodynamics for Surfaces: A Primer
J. Rogal and K. Reuter, in Experiment, Modeling and Simulation of Gas-Surface Interactions for Reactive Flows in Hypersonic Flights , p 2-1 2-18, Educational Notes RTO-EN-AVT-142, Neuilly-sur-Seine (2007).
50. Accuracy of First-Principles Lateral Interactions: O at Pd(100)
Y. Zhang, V. Blum, and K. Reuter, Phys. Rev. B 75, 235406 (2007).
49. Representing Molecule-Surface Interactions with Symmetry-Adapted Neural Networks
J. Behler, S. Lorenz, and K. Reuter, J. Chem. Phys. 127, 014705 (2007).
48. First-Principles Statistical Mechanics Study of the Stability of a Sub-Nanometer Thin Surface Oxide in Reactive Environments: CO Oxidation at Pd(100)
J. Rogal, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 98, 046101 (2007).
2006
47. Insight Into a Pressure and Materials Gap: CO Oxidation at Ruthenium Catalysts
K. Reuter, Oil & Gas Science and Technology, Vol. 61, 471 (2006).
46. Density-Functional Theory Investigation of Oxygen Adsorption at Pd(11N) Vicinal Surfaces (N=3,5,7): Influence of Neighboring Steps
Y. Zhang, J. Rogal, and K. Reuter, Phys. Rev. B 74, 125414 (2006).
45. First-Principles Kinetic Monte Carlo Simulations for Heterogeneous Catalysis: Application to the CO Oxidation at RuO2(110)"
K. Reuter and M. Scheffler, Phys. Rev. B 73, 045433 (2006).
44. Comparison of the Full-Potential and Frozen-Core Approximation Approaches to Density- Functional Calculations of Surfaces
A. Kiejna, G. Kresse, J. Rogal, A. De Sarkar, K. Reuter, and M. Scheffler, Phys. Rev. B 73, 035404 (2006).
43. Nanometer and Sub-Nanometer Thin Oxide Films at Surfaces of Late Transition Metals
K. Reuter, in Nanocatalysis , p. 343-376, U. Heiz, U. Landman (Eds.), Springer, Berlin (2006). ISBN 978-3-540-32645-8.
42. Revisiting the Structure of the p(4x4) Surface Oxide on Ag(111)
J. Schnadt, A. Michaelides, J. Knudsen, R.T. Vang, K. Reuter, E. Laegsgaard, M. Scheffler, and F. Besenbacher,Phys. Rev. Lett. 96, 146101 (2006).
2005
41. When Seeing is Not Believing: Oxygen on Ag(111), a Simple Adsorption System?
A. Michaelides, K. Reuter, and M. Scheffler, J. Vac. Sci. Technol. A 23, 1487 (2005).
40. Density-Functional Theory Study of the Initial Oxygen Incorporation into Pd(111)
M. Todorova, K. Reuter, and M. Scheffler, Phys. Rev. B 71, 195403 (2005).
39. Dissociation of O2 at Al(111): The Role of Spin Selection Rules
J. Behler, B. Delley, S. Lorenz, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 94, 036104 (2005); Phys. Rev. Lett. 96, 079802 (2006).
38. Ab initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions
K. Reuter, C. Stampfl, and M. Scheffler, in Handbook of Materials Modeling, Part A. Methods , p. 149-194, S. Yip (Ed.), Springer, Berli (2005). ISBN 1-4020-3287-0.
2004
37. Hydrogen Adsorption on RuO2(110): Density-Functional Calculations
Q. Sun, K. Reuter, and M. Scheffler,Phys. Rev. B 70, 235402 (2004).
36. Oxygen Overlayers on Pd(111) studied by Density-Functional Theory
M. Todorova, K. Reuter, and M. Scheffler, J. Phys. Chem. B 108, 14477 (2004).
35. The Steady-State of Heterogeneous Catalysis, studied by First-Principles Statistical Mechanics
K. Reuter, D. Frenkel, and M. Scheffler, Phys. Rev. Lett. 93, 116105 (2004).
34. Thermodynamic Stability of PdO Surfaces
J. Rogal, K. Reuter, and M. Scheffler, Phys. Rev. B 69, 075421 (2004).
33. Oxide Formation at the Surface of Late 4d Transition Metals: Insights from First-Principles Atomistic Thermodynamics ,
K. Reuter and M. Scheffler, Appl. Phys. A 78, 793 (2004).
32. Kinetic Hindrance during the Initial Oxidation of Pd(100) at Ambient Pressures
E. Lundgren, J. Gustafson, A. Mikkelsen, J.N. Andersen, A. Stierle, H. Dosch, M. Todorova, J. Rogal, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 92, 046101 (2004).
2003
31. Effect of a Humid Environment on the Surface Structure of RuO2(110)
Q. Sun, K. Reuter, and M. Scheffler, Phys. Rev. B 67, 205424 (2003).
30. Composition and Structure of the RuO2(110) Surface in an O2 and CO Environment: Implications for the Catalytic Formation of CO2
K. Reuter and M. Scheffler, Phys. Rev. B 68, 045407 (2003).
29. Surface Coordination Chemistry: Dihydrogen versus Hydride Complexes on RuO2(110)
J. Wang, C.Y. Fan, Q. Sun, K. Reuter, K. Jacobi, M. Scheffler, and G. Ertl, Angew. Chemie Int. Ed. 42, 2151 (2003).
28. The Pd(100)-(v5xv5)R27o-O Surface Oxide Revisited"
M. Todorova, E. Lundgren, V. Blum, A. Mikkelsen, S. Gray, J. Gustafson, M. Borg, J. Rogal, K. Reuter, J.N. Andersen, and M. Scheffler, Surf. Sci. 541, 101 (2003).
27. First-Principles Atomistic Thermodynamics for Oxidation Catalysis: Surface Phase Diagrams and Catalytically Interesting Regions
K. Reuter and M. Scheffler, Phys. Rev. Lett. 90, 046103 (2003).
2002
26. Stability of Sub-Surface Oxygen at Rh(111)
M.V. Ganduglia-Pirovano, K. Reuter, and M. Scheffler, Phys. Rev. B 65, 245426 (2002).
25. The Role of Sub-Surface Oxygen in Oxide Formation at Transition Metal Surfaces
M. Todorova, W.X. Li, M.V. Ganduglia-Pirovano, C. Stampfl, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 89, 096103 (2002).
24. Metastable Precursors during the Oxidation of the Ru(0001) Surface
K. Reuter, M.V. Ganduglia-Pirovano, C. Stampfl, and M. Scheffler, Phys. Rev. B 65, 165403 (2002).
23. Atomistic Description of Oxide Formation on Metal Surfaces: The Example of Ruthenium
K. Reuter, C. Stampfl, M.V. Ganduglia-Pirovano, and M. Scheffler, Chem. Phys. Lett. 352, 311 (2002).
22. Catalysis and Corrosion: The Theoretical Surface-Science Context
C. Stampfl, M.V. Ganduglia-Pirovano, K. Reuter, and M. Scheffler, Surf. Sci. 500, 368 (2002).
2001
21. Surface Core Level Shifts at an Oxygen-Rich Ru Surface: O/Ru(0001) vs. RuO2(110)
K. Reuter and M. Scheffler, Surf. Sci. 490, 20 (2001).
20. Composition, Structure and Stability of RuO2(110) as a Function of Oxygen Pressure
K. Reuter and M. Scheffler, Phys. Rev. B 65, 035406 (2001); Phys. Rev. B 75, 049901(E) (2007).
19. Surface Core Level Shifts of Clean and Oxygen Covered Ru(0001)
S. Lizzit, A. Baraldi, A. Groso, K. Reuter, M.V. Ganduglia-Pirovano, C. Stampfl, M. Scheffler, M. Stichler, C. Keller, W. Wurth, and D. Menzel,Phys. Rev. B 63, 205419 (2001).
18. Surface and Bulk Band Structure Effects on CoSi2/Si(111) Ballistic Electron Emission Experiments
K. Reuter, P.L. de Andrés, F.J. Garcia-Vidal, F. Flores, and K. Heinz, Phys. Rev. B 63, 205325 (2001).
17. Theory of Ballistic Electron Emission Microscopy
P.L. de Andrés, F.J. García-Vidal, K. Reuter, and F. Flores, Prog. Surf. Sci. 66, 3 (2001).
2000
16. Electron Energy Relaxation Times from Ballistic Electron Emission Spectroscopy
K. Reuter, U. Hohenester, P.L. de Andrés, F.J. García-Vidal, F. Flores, K. Heinz, and P. Kocevar,Phys. Rev. B 61, 4522 (2000).
15. Green's Function based Calculation of Ballistic Electron Emission Microscopy Currents
K. Reuter, P.L. de Andrés, F.J. García-Vidal, D. Sestovic, F. Flores, and K. Heinz, Comp. Phys. Commun. 127, 327 (2000).
14. Electronic Surface Structure of CoSi2(111)/Si(111): Implications for Ballistic Electron Emission Microscopy Currents
K. Reuter, P.L. de Andrés, F.J. García-Vidal, F. Flores, and K. Heinz, Appl. Surf. Sci. 166, 133 (2000).
1999
13. Hot Electron Transport in Ballistic Electron Emission Spectroscopy: Band Structure Effects and k-Space Currents
K. Reuter, P.L. de Andrés, F.J. García-Vidal, F. Flores, U. Hohenester, and P. Kocevar, Europhys. Lett. 45, 181 (1999).
1998
12. Ballistic Electron Emission Microscopy on CoSi2/Si(111) Interfaces: Atomic-Scale Resolution and Role of Surface Topography
K. Reuter, F.J. García-Vidal, P.L. de Andrés, F. Flores, and K. Heinz, Phys. Rev. Lett. 81, 4963 (1998).
11. Large Unit Cell Superstructures on Hexagonal SiC-Surfaces studied by LEED, AES and STM
U. Starke, M. Franke, J. Bernhardt, J. Schardt, K. Reuter, and K. Heinz, Mat. Sci. Forum 264, 321 (1998).
10. Extending Holographic LEED to Ordered Small Unit Cell Superstructures
K. Reuter, J.A. Vamvakas, D.K. Saldin, V. Blum, M. Ott, H. Wedler, R. Döll, and K. Heinz,Phys. Rev. B 58, 4102 (1998).
9. LEED Holography Applied to a Complex Superstructure: A Direct View of the Adatom Cluster on SiC(111)-(3x3)
K. Reuter, J. Schardt, J. Bernhardt, H. Wedler, U. Starke, and K. Heinz, Phys. Rev. B 58, 10806 (1998).
8. A Theoretical Analysis of Ballistic Electron Emission Microscopy: k-Space Distributions and Spectroscopy
P.L. de Andrés, K. Reuter, F.J. García-Vidal, D. Sestovic, and F. Flores, Appl. Surf. Sci. 123, 199 (1998).
7. A Theoretical Analysis of Ballistic Electron Emission Microscopy: Band Structure Effects and Attenuation Lengths
P.L. de Andrés, K. Reuter, F.J. García-Vidal, F. Flores, U. Hohenester, and P. Kocevar, Acta. Phys. Pol. A 93, 281 (1998).
6. Quantum Mechanical Analysis of the Elastic Propagation of Electrons in the Au/Si system: Application to BEEM
K. Reuter, P.L. de Andrés, F.J. García-Vidal, D. Sestovic, F. Flores, and K. Heinz, Phys. Rev. B 58, 14036 (1998).
5. Novel Reconstruction Mechanism for Dangling-Bond Minimization: Combined Method Surface Structure Determination of SiC(111)-(3x3)
U. Starke, J. Schardt, J. Bernhardt, M. Franke, K. Reuter, H. Wedler, K. Heinz, J. Furthmüller, P. Käckell, and F. Bechstedt, Phys. Rev. Lett. 80, 758 (1998).
1997
4. Influence of the Data Base and Algorithmic Parameters on the Image Quality in Holographic Diffuse LEED
K. Reuter, H. Wedler, M. Ott, K. Heinz, J.A. Vamvakas, X. Chen, and D.K. Saldin, Phys. Rev. B 55, 5344 (1997).
3. Holographic Image Reconstruction from Electron Diffraction Intensities of Ordered Superstructures ,
K. Reuter, J. Bernhardt, H. Wedler, J. Schardt, U. Starke, and K. Heinz, Phys. Rev. Lett. 79, 4818 (1997).
2. Holographic LEED: A Review of Recent Progress
D.K. Saldin, X. Chen, J.A. Vamvakas, M. Ott, H. Wedler, K. Reuter, K. Heinz, and P.L. de Andrés, Surf. Rev. and Lett. 4, 991 (1997).
1996
1. Direct Reconstruction of Three-Dimensional Atomic Adsorption Sites by Holographic LEED
D.K. Saldin, K. Reuter, P.L. de Andrés, H. Wedler, X. Chen, J.B. Pendry, and K. Heinz, Phys. Rev. B 54, 8172 (1996).