Previous Publications of the Department

Previous Publications of the Department

2020 2019 2018 2017 2016 2015 2014 2013 2012 2011
2010 2009 2008 2007 2006 2005 2004 2003 2002 2001
2000 1999 1998 1997 1996


2020

239. 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. (submitted).

238. 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. (accepted).

237. “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. (accepted).

236. 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). 

link

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).

link  

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).

link

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).

link

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).

link


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).

link

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).

link

228. First-Principles Based Multiscale Modeling of Heterogeneous Catalysis
A. Bruix, J.T. Margraf, M. Andersen, and K. Reuter, Nature Catal. 2, 659 (2019).

link

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).

link 

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).

link

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).

link

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).

link

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).

link

222. A Practical Guide to Surface Kinetic Monte Carlo Simulations
M. Andersen, C. Panosetti, and K. Reuter, Front. Chem. 7, 202 (2019).

link

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).

link

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).

link

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).

link

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).

link

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).

link

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).

link

215. Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis
J.T. Margraf and K. Reuter, ACS Omega 4, 3370 (2019). 

link

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). 

link

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).

link

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). 

link

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).

link


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).

link

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). 

link

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).

link

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). 

link

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). 

link

205. Making the Coupled Cluster Correlation Energy Machine-Learnable
J.T. Margraf and K. Reuter, J. Phys. Chem. A 122, 6343 (2018). 

link

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).

link

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

link

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). 

link

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). 

link

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).

link

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).

link

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).

link

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).

link

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).

link

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).

link

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).

link

193. Energy Dissipation at Metal Surfaces
S.P. Rittmeyer, V.J. Bukas, and K. Reuter, Adv. Phys. X 3, 1381574 (2018).

link


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).

link

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).

link

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).

link

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).

link

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).

link

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).

link

186. Charge Transport in Molecular Materials: An Assessment of Computational Methods
H. Oberhofer, K. Reuter, and J. Blumberger, Chem. Rev. 117, 10319 (2017).

link

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).

link

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).

link

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).

link

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).

link

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).

link

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).

link

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).

link

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).

link

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).

link

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)

link

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).

link

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).

link


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).

link

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).

link

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).

arXiv link

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).

link

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).

link

168. Virtual Screening for High Carrier Mobility in Organic Semiconductors
C. Schober, K. Reuter, and H. Oberhofer, J. Phys. Chem. Lett. 7, 3973 (2016).

link

167. In Silico Prediction of Dissolution Rates of Pharmaceutical Ingredients
B. Dogan, J. Schneider, and K. Reuter, Chem. Phys. Lett. 662, 52 (2016).

link

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).

link

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).

link

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).

link

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).

link

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).

link

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).

link

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).

link

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).

link

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).

link

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).

link

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).

arXiv link

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).

link

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).

arXiv link

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).

link

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).

link

151. Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis
K. Reuter, Catal. Lett. 146, 541 (2016).

link

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).

arXiv link

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).

arXiv link

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).

link


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) .

arXiv:1508.03697 link

146. Interfacial Challenges in Solid-State Li Ion Batteries
A.C. Luntz, J. Voss, and K. Reuter, J. Phys. Chem. Lett. 6, 4599 (2015).

link

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).

link

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).

link

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).

arXiv:1506.00596 link

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). 

arXiv:1506.00454 link

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).

arXiv:1506.06877 link

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).

link

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).

link

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).

arXiv:1506.05542 link

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).

link

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).

link

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).

link

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).

link


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).

link

132. Efficient Calculation of Microscopic Dissolution Rate Constants: The Aspirin-Water Interface
J. Schneider and K. Reuter, J. Phys. Chem. Lett. 5, 3859 (2014).

link

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).

link

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).

link

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).

link arXiv:1407.0486

128. Thermodynamics of Surface Defects at the Aspirin/Water Interface
J. Schneider, C. Zheng, and K. Reuter, J. Chem. Phys. 141, 124702 (2014).

link arXiv:1406.6396

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).

link

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).

link

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).

link arXiv:14042130

124. kmos: A Lattice Kinetic Monte Carlo Framework
M.J. Hoffmann, S. Matera, and K. Reuter, Comp. Phys. Commun. 185, 2138 (2014).

link arXiv:1401.5278

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).

link arXiv:1403.5576

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).

link arXiv:1402.5831

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).

link

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). 

link

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). 

link

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). 

link arXiv:1301.3285


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). 

link

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). 

link

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) . 

link arXiv:1307.4652

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). 

link

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). 

link arXiv:1307.4199

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). 

link arXiv:1405.3670

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). 

link arXiv:1304.7524

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). 

link arXiv:1303.4203

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). 

link arXiv:1303.2165

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). 

link arXiv:1307.6971

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). 

link

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). 

link arXiv:1302.1388v1

105. MSi20H20 Aggregates: From Simple Building Blocks to Highly Magnetic Functionalized Materials 
D. Palagin and K. Reuter, ACS Nano 7, 1763 (2013) 

link arXiv:1302.6410

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). 

link arXiv:1307.6785

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). 

link ISBN: 978-3-642-32954-8


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). 

link arXiv:1210.1347

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). 

link arXiv:1205.5400

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 

link

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).

link

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). 

link arXiv:1207.0668

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).

link arXiv:1201.0655

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).

link arXiv:1204.0892

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). 

link

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).

link


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). 

link arXiv:1202.4671

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). 

link

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).

link arXiv:1104.4212

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).

link arXiv:1104.4206

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). 

link

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).

link

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).

link

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). 

link

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).  

link


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).

link

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). 

link

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). 

link

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). 

link

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). 

link arXiv:1002.0687

79. Role of Surface Oxides in NOx Storage Reduction Catalysts
J. Jelic, K. Reuter, and R. Meyer, Chem. Cat. Chem. 2, 658 (2010). 

link

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). 

link

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). 

link

76. Oxygen Ad-atoms at SrTiO3(001): A Density-Functional Theory Study
H. Guhl, W. Miller, and K. Reuter, Surf. Sci. 604, 372 (2010). 

link

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). 

link

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). 

link


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). 

link arXiv:0909.2351

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). 

link

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). 

link

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). 

link

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). 

link

68. First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies 
S. Matera and K. Reuter, Catal. Letters 133, 156 (2009). 

link arXiv:0909.4261

67. Assessing the Efficiency of First-Principles Basin-Hopping Sampling
R. Gehrke and K. Reuter, Phys. Rev. B 79, 085412 (2009). 

link

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). 

link

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). 

link

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). 

link


2008

63. First-Principles Statistical Mechanics Approach to Step Decoration at Surfaces
Y. Zhang and K. Reuter, Chem. Phys. Lett 465, 303 (2008). 

link

 

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). 

link

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). 

link

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).  

link

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).

link arXiv:0807.3557

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). 

link

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). 

link arXiv:0711.2493v1


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). 

link

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). 

link

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). 

link

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. 

link

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). 

link

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). 

link

50. Accuracy of First-Principles Lateral Interactions: O at Pd(100)
Y. Zhang, V. Blum, and K. Reuter, Phys. Rev. B 75, 235406 (2007). 

link

49. Representing Molecule-Surface Interactions with Symmetry-Adapted Neural Networks
J. Behler, S. Lorenz, and K. Reuter, J. Chem. Phys. 127, 014705 (2007). 

link

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). 

link


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). 

link

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). 

link

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). 

link

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). 

link

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. 

link

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). 

link


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). 

link

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). 

link

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). 

link

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. 

link


2004

37. Hydrogen Adsorption on RuO2(110): Density-Functional Calculations
Q. Sun, K. Reuter, and M. Scheffler,Phys. Rev. B 70, 235402 (2004). 

link

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). 

link

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).

link

34. Thermodynamic Stability of PdO Surfaces
J. Rogal, K. Reuter, and M. Scheffler, Phys. Rev. B 69, 075421 (2004). 

link

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). 

link

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). 

link


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). 

link

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). 

link

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). 

link

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). 

link

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). 

link


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). 

link

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). 

link

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). 

link

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). 

link

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). 

link


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). 

link

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). 

link

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). 

link

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). 

link

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). 

link


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). 

link

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). 

link

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). 

link


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). 

link


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). 

link

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). 

link

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). 

link

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). 

link

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). 

link

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). 

link

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). 

link

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). 

link


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). 

link

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). 

link

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). 

link


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).

link

Go to Editor View