2017

195. 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. (accepted).

 

194. First-Principles Computational Screening of Dopants to Improve the Deacon Process over RuO2

Z. Yao and K. Reuter, Chem. Cat. Chem. (accepted).

 

193. 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 (accepted).

 

192. Energy Dissipation at Metal Surfaces

S.P. Rittmeyer, V.J. Bukas, and K. Reuter, Adv. Phys. X (accepted).

 

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: ?SCF 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