Publications D1

2416 Reassessment of the Mechanisms of Thermal C−H Bond Activation of Methane by Cationic Magnesium Oxides: A Critical Evaluation of the Suitability of Different Density Functionals H. Schwarz, T. Tian, X. Sun, T. Weiske, Y. Cai, C. Geng, J. Li ChemPhysChem 2019, 20, 1812–1821, 10.1002/cphc.201900508

2413 Methane oxidative coupling process for producing ethylene from fossil- and bio-based methane H.  . Godini, A. Penteado, M. Khadivi, M. Azadi, T. Karsten, O. Görke, E. Esche, A. Orjuela, B. Mokhtarani, R. Schomäcker, G. Wozny, J. U. Repke Chemie Ingenieur Technik 2018, 90, 1135–1136, 10.1002/cite.201855007

2407 Magnetic Properties of Reduced and Reoxidized Mn–Na2WO4/SiO2: A Catalyst for Oxidative Coupling of Methane (OCM) W. Riedel, L. Thum, J. Möser, V. Fleischer, U. Simon, K. Siemensmeyer, A. Schnegg, R. Schomäcker, T. Risse, K. P. Dinse The Journal of Physical Chemistry C 2018, 122, 22605–22614, 10.1021/acs.jpcc.8b07386

2406 Tailoring of ordered mesoporous silica COK-12: Room temperature synthesis of mesocellular foam and multilamellar vesicles M. G. Colmenares, U. Simon, F. Schmidt, S. Dey, J. Schmidt, A. Thomas, A. Gurlo Microporous and Mesoporous Materials 2018, 267, 142–149, 10.1016/j.micromeso.2018.03.015

2405 High specific surface area ordered mesoporous silica COK-12 with tailored pore size L. M. Henning, D. D. Cubas, M. G. Colmenares, J. Schmidt, M. F. Bekheet, B. R. Pauw, A. Gurlo, U. Simon Microporous and Mesoporous Materials 2019, 280, 133–143, 10.1016/j.micromeso.2019.01.050

2404 Transmissionin situandoperandohigh temperature X-ray powder diffraction in variable gaseous environments L. Schlicker, A. Doran, P. Schneppmüller, A. Gili, M. Czasny, S. Penner, A. Gurlo Review of Scientific Instruments 2018, 89, 33904– 10.1063/1.5001695

2380 Thermal Activation of CH4and H2as Mediated by the Ruthenium Oxide Cluster Ions [RuOx]+(x=1-3): On the Influence of Oxidation States X. Sun, S. Zhou, L. Yue, M. Schlangen, H. Schwarz Chemistry - A European Journal 2019, 25, 3550–3559, 10.1002/chem.201806187

2379 On the Remarkable Role of the Nitrogen Ligand in the Gas-Phase Redox Reaction of the N2O/CO Couple Catalyzed by [NbN]+ X. Sun, S. Zhou, L. Yue, C. Guo, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2019, 58, 3635–3639, 10.1002/anie.201814460

2378 Tuning the Reactivities of the Heteronuclear [AlnV3−nO7−n]+(n=1, 2) Cluster Oxides towards Methane by Varying the Composition of the Metal Centers S. Zhou, X. Sun, L. Yue, M. Schlangen, H. Schwarz Chemistry - A European Journal 2019, 25, 2967–2971, 10.1002/chem.201805908

2377 Intermediates of N-Heterocyclic Carbene (NHC) Dimerization Probed in the Gas Phase by Ion Mobility Mass Spectrometry: C−H⋅⋅⋅:C Hydrogen Bonding Versus Covalent Dimer Formation M. Paul, E. Detmar, M. Schlangen, M. Breugst, J. M. Neudörfl, H. Schwarz, A. Berkessel, M. Schäfer Chemistry - A European Journal 2019, 25, 2511–2518, 10.1002/chem.201803641

2376 Identification of Active Sites and Structural Characterization of Reactive Ionic Intermediates by Cryogenic Ion Trap Vibrational Spectroscopy H. Schwarz, K. R. Asmis Chemistry - A European Journal 2019, 25, 2112–2126, 10.1002/chem.201805836

2375 Intrinsic Reactivity of Diatomic 3d Transition-Metal Carbides in the Thermal Activation of Methane: Striking Electronic Structure Effects C. Geng, T. Weiske, J. Li, S. Shaik, H. Schwarz Journal of the American Chemical Society 2019, 141, 599–610, 10.1021/jacs.8b11739

2374 Selektive Übertragung eines Stickstoffatoms im [CeON]+/CH4-System durch hocheffizientes Intersystem Crossing S. Zhou, X. Sun, L. Yue, C. Guo, M. Schlangen, H. Schwarz Angewandte Chemie 2018, 130, 16129–16133, 10.1002/ange.201809583

2373 Selective Nitrogen-Atom Transfer Driven by a Highly Efficient Intersystem Crossing in the [CeON]+/CH4System S. Zhou, X. Sun, L. Yue, C. Guo, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2018, 57, 15902–15906, 10.1002/anie.201809583

2372 Ta2+-mediated ammonia synthesis from N2and H2at ambient temperature C. Geng, J. Li, T. Weiske, H. Schwarz Proceedings of the National Academy of Sciences 2018, 115, 11680–11687, 10.1073/pnas.1814610115

2369 Oriented external electric fields as mimics for probing the role of metal ions and ligands in the thermal gas-phase activation of methane C. Geng, J. Li, M. Schlangen, S. Shaik, X. Sun, N. Wang, T. Weiske, L. Yue, S. Zhou, H. Schwarz Dalton Transactions 2018, 47, 15271–15277, 10.1039/c8dt03048k

2368 Elektrisches Feld als “smarter” Ligandenersatz zur kontrollierten thermischen Aktivierung von Methan und molekularem Wasserstoff L. Yue, N. Wang, S. Zhou, X. Sun, M. Schlangen, H. Schwarz Angewandte Chemie 2018, 130, 14845–14849, 10.1002/ange.201805718

2367 The Electric Field as a “Smart” Ligand in Controlling the Thermal Activation of Methane and Molecular Hydrogen L. Yue, N. Wang, S. Zhou, X. Sun, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2018, 57, 14635–14639, 10.1002/anie.201805718

2361 Selective C−O Coupling Hidden in the Thermal Reaction of [Al2CuO5]+with Methane S. Zhou, X. Sun, L. Yue, M. Schlangen, H. Schwarz Chemistry - A European Journal 2018, 24, 14649–14653, 10.1002/chem.201804059

2349 O2-Aktivierung an Cerdioxid-Katalysatoren - Zur Bedeutung der kristallographischen Orientierung des Substrats C. Yang, X. Yu, S. Heißler, P. G. Weidler, A. Nefedov, Y. Wang, C. Wöll, T. Kropp, J. Paier, J. Sauer Angewandte Chemie 2017, 129, 16618–16623, 10.1002/ange.201709199

2348 Hydrogen Spillover to Copper Clusters on Hydroxylated γ-Al2O3 G. Feng, M. V. Ganduglia-Pirovano, C. F. Huo, J. Sauer The Journal of Physical Chemistry C 2018, 122, 18445–18455, 10.1021/acs.jpcc.8b03764

2347 Vanadium Oxide Oligomers and Ordered Monolayers Supported on CeO2(111): Structure and Stability Studied by Density Functional Theory C. Penschke, J. Paier, J. Sauer The Journal of Physical Chemistry C 2018, 122, 9101–9110, 10.1021/acs.jpcc.8b01998

2319 Model systems in heterogeneous catalysis: towards the design and understanding of structure and electronic properties Q. Pan, L. Li, S. Shaikhutdinov, Y. Fujimori, M. Hollerer, M. Sterrer, H. J. Freund Faraday Discussions 2018, 208, 307–323, 10.1039/c7fd00209b

2306 Stepwise Methane-to-Methanol Conversion on CuO/SBA-15 H. V. Le, S. Parishan, A. Sagaltchik, H. Ahi, A. Trunschke, R. Schomäcker, A. Thomas Chemistry - A European Journal 2018, 10.1002/chem.201801135

2305 Investigation into Consecutive Reactions of Ethane and Ethene Under the OCM Reaction Conditions over MnxOy–Na2WO4/SiO2 Catalyst S. Parishan, E. Nowicka, V. Fleischer, C. Schulz, M. G. Colmenares, F. Rosowski, R. Schomäcker Catalysis Letters 2018, 148, 1659–1675, 10.1007/s10562-018-2384-6

2302 Thermal O–H Bond Activation of Water As Mediated by Heteronuclear [Al2Mg2O5]•+: Evidence for Oxygen-Atom Scrambling C. Geng, J. Li, T. Weiske, H. Schwarz Journal of the American Chemical Society 2018, 140, 9275–9281, 10.1021/jacs.8b05618

2297 Experimentelle Bestimmung des aktiven Zentrums im heteronuklearen Redox-System [AlVOx]+./CO/N2O (x=3, 4) durch Gasphasen-Infrarotspektroskopie S. Debnath, H. Knorke, W. Schöllkopf, S. Zhou, K. R. Asmis, H. Schwarz Angewandte Chemie 2018, 130, 7570–7574, 10.1002/ange.201804056

2296 Experimental Identification of the Active Site in the Heteronuclear Redox Couples [AlVOx]+./CO/N2O (x=3, 4) by Gas-Phase IR Spectroscopy S. Debnath, H. Knorke, W. Schöllkopf, S. Zhou, K. R. Asmis, H. Schwarz Angewandte Chemie International Edition 2018, 57, 7448–7452, 10.1002/anie.201804056

2295 Über die Ursachen der deutlich unterschiedlichen Reaktivität von Ruthenium unter den [MO]+/CH4-Systemen (M=Fe, Ru, Os) X. Sun, S. Zhou, L. Yue, M. Schlangen, H. Schwarz Angewandte Chemie 2018, 130, 6039–6043, 10.1002/ange.201800173

2294 On the Origin of the Distinctly Different Reactivity of Ruthenium in [MO]+/CH4Systems (M=Fe, Ru, Os) X. Sun, S. Zhou, L. Yue, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2018, 57, 5934–5937, 10.1002/anie.201800173

2283 A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVOx A. Kubas, J. Noak, A. Trunschke, R. Schlögl, F. Neese, D. Maganas Chemical Science 2017, 8, 6338–6353, 10.1039/c7sc01771e

2282 The Impact of the Bulk Structure on Surface Dynamics of Complex Mo–V-based Oxide Catalysts A. Trunschke, J. Noack, S. Trojanov, F. Girgsdies, T. Lunkenbein, V. Pfeifer, M. Hävecker, P. Kube, C. Sprung, F. Rosowski, R. Schlögl ACS Catalysis 2017, 7, 3061–3071, 10.1021/acscatal.7b00130

2281 Isotope Studies in Oxidation of Propane over Vanadium Oxide P. Kube, B. Frank, R. Schlögl, A. Trunschke ChemCatChem 2017, 9, 3446–3455, 10.1002/cctc.201700847

2256 Direkte Umwandlung von Methan zu protoniertem Formaldehyd bei Raumtemperatur in der Gasphase: Zur Rolle von Quecksilber unter den Oxidkationen der Zinktriade L. Yue, S. Zhou, X. Sun, M. Schlangen, H. Schwarz Angewandte Chemie 2018, 130, 3306–3310, 10.1002/ange.201712405

2255 Direct Room-Temperature Conversion of Methane into Protonated Formaldehyde: The Gas-Phase Chemistry of Mercury among the Zinc Triad Oxide Cations L. Yue, S. Zhou, X. Sun, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2018, 57, 3251–3255, 10.1002/anie.201712405

2253 O2Activation on Ceria Catalysts-The Importance of Substrate Crystallographic Orientation C. Yang, X. Yu, S. Heißler, P. G. Weidler, A. Nefedov, Y. Wang, C. Wöll, T. Kropp, J. Paier, J. Sauer Angewandte Chemie International Edition 2017, 56, 16399–16404, 10.1002/anie.201709199

2245 Dynamic real-time optimization under uncertainty of a hydroformylation mini-plant D. Müller, M. Illner, E. Esche, T. Pogrzeba, M. Schmidt, R. Schomäcker, L. T. Biegler, G. Wozny, J. U. Repke Computers & Chemical Engineering 2017, 106, 836–848, 10.1016/j.compchemeng.2017.01.041

2244 Synthesis and Granulation of a 5A Zeolite-Based Molecular Sieve and Adsorption Equilibrium of the Oxidative Coupling of Methane Gases L. Garcı́a, Y. A. Poveda, M. Khadivi, G. Rodríguez, O. Görke, E. Esche, H. R. Godini, G. Wozny, A. Orjuela Journal of Chemical & Engineering Data 2017, 62, 1550–1557, 10.1021/acs.jced.7b00061

2243 MOSAIC - Enabling Large-Scale Equation-Based Flow Sheet Optimization E. Esche, C. Hoffmann, M. Illner, D. Müller, S. Fillinger, G. Tolksdorf, H. Bonart, G. Wozny, J. U. Repke Chemie Ingenieur Technik 2017, 89, 620–635, 10.1002/cite.201600114

2242 Improving Interoperability of Engineering Tools - Data Exchange in Plant Design S. Fillinger, H. Bonart, W. Welscher, E. Esche, J. U. Repke Chemie Ingenieur Technik 2017, 89, 1454–1463, 10.1002/cite.201700032

2241 Analysis and Decomposition for Improved Convergence of Nonlinear Process Models in Chemical Engineering S. Bublitz, E. Esche, G. Tolksdorf, V. Mehrmann, J. U. Repke Chemie Ingenieur Technik 2017, 89, 1503–1514, 10.1002/cite.201700041

2235 Eco-fabrication of hierarchical porous silica monoliths by ice-templating of rice husk ash A. Bahrami, U. Simon, N. Soltani, S. Zavareh, J. Schmidt, M. I. Pech-Canul, A. Gurlo Green Chemistry 2017, 19, 188–195, 10.1039/c6gc02153k

2234 Macroporous polymer-derived SiO 2 /SiOC monoliths freeze-cast from polysiloxane and amorphous silica derived from rice husk N. Soltani, U. Simon, A. Bahrami, X. Wang, S. Selve, J. D. Epping, M. I. Pech-Canul, M. F. Bekheet, A. Gurlo Journal of the European Ceramic Society 2017, 37, 4809–4820, 10.1016/j.jeurceramsoc.2017.06.023

2233 Batch and continuous synthesis upscaling of powder and monolithic ordered mesoporous silica COK-12 M. G. Colmenares, U. Simon, O. Cruz, A. Thomas, O. Goerke, A. Gurlo Microporous and Mesoporous Materials 2018, 256, 102–110, 10.1016/j.micromeso.2017.08.002

2227 First-principles supercell calculations of small polarons with proper account for long-range polarization effects S. Kokott, S. V. Levchenko, P. Rinke, M. Scheffler New Journal of Physics 2018, 10.1088/1367-2630/aaaf44

2226 Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces S. Bhattacharya, D. Berger, K. Reuter, L. M. Ghiringhelli, S. V. Levchenko Physical Review Materials 2017, 1, 10.1103/PhysRevMaterials.1.071601

2223 Trends and challenges for microporous polymers N. Chaoui, M. Trunk, R. Dawson, J. Schmidt, A. Thomas Chemical Society Reviews 2017, 46, 3302–3321, 10.1039/C7CS00071E

2221 Investigation of the role of the Na 2 WO 4 /Mn/SiO 2catalyst composition in the oxidative coupling of methane by chemical looping experiments V. Fleischer, U. Simon, S. Parishan, M. G. Colmenares, O. Görke, A. Gurlo, W. Riedel, L. Thum, J. Schmidt, T. Risse, K. P. Dinse, R. Schomäcker Journal of Catalysis 2018, 360, 102–117, 10.1016/j.jcat.2018.01.022

2219 Chemical looping as a reactor concept for the oxidative coupling of methane over the Mn x O y -Na 2 WO 4 /SiO 2catalyst, benefits and limitation S. Parishan, P. Littlewood, A. Arinchtein, V. Fleischer, R. Schomäcker Catalysis Today 2018, 311, 40–47, 10.1016/j.cattod.2017.08.019

2212 N-heterocyclic silylenes as powerful steering ligands in catalysis S. Raoufmoghaddam, Y. P. Zhou, Y. Wang, M. Driess Journal of Organometallic Chemistry 2017, 829, 2–10, 10.1016/j.jorganchem.2016.07.014

2208 Cobalt-Catalyzed Regioselective Borylation of Arenes: N-Heterocyclic Silylene as an Electron Donor in the Metal-Mediated Activation of C−H Bonds H. Ren, Y. P. Zhou, Y. Bai, C. Cui, M. Driess Chemistry - A European Journal 2017, 23, 5663–5667, 10.1002/chem.201605937

2200 Insights intotrans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal Complexes A. H. Greif, P. Hrobárik, M. Kaupp Chemistry - A European Journal 2017, 23, 9790–9803, 10.1002/chem.201700844

2173 Striking transformations of the hydroborylene ligand in a HB:→NiIIcomplex with isocyanides and CO T. J. Hadlington, T. Szilvási, M. Driess Chemical Science 2018, 1–6, 10.1039/c7sc04792d

2159 Li/MgO Catalysts Doped with Alio-valent Ions. Part II: Local Topology Unraveled by EPR/NMR and DFT Modeling U. Simon, S. Alarcón Villaseca, H. Shang, S. V. Levchenko, S. Arndt, J. D. Epping, O. Görke, M. Scheffler, R. Schomäcker, J. van Tol, A. Ozarowski, K. P. Dinse ChemCatChem 2017, 9, 3597–3610, 10.1002/cctc.201700610

2158 Li/MgO Catalysts Doped with Alio-valent Ions. Part I: Structure, Composition, and Catalytic Properties S. Arndt, U. Simon, K. Kiefer, T. Otremba, K. Siemensmeyer, M. Wollgarten, A. Berthold, F. Schmidt, O. Görke, R. Schomäcker, K. P. Dinse ChemCatChem 2017, 9, 3583–3596, 10.1002/cctc.201700611

2148 Spin-Selective, Competitive Hydrogen-Atom Transfer versus CH2O-Generation from the CH4/[ReO4]+Couple at Ambient Conditions S. Zhou, M. Schlangen, H. Schwarz Chemistry - A European Journal 2017, 23, 17469–17472, 10.1002/chem.201704892

2147 Electronic Effects on Room-Temperature, Gas-Phase C–H Bond Activations by Cluster Oxides and Metal Carbides: The Methane Challenge H. Schwarz, S. Shaik, J. Li Journal of the American Chemical Society 2017, 139, 17201–17212, 10.1021/jacs.7b10139

2145 Elektronische Ursache konkurrierender Mechanismen bei der thermischen Aktivierung von Methan durch das heteronukleare Clusteroxid [Al2ZnO4].+ S. Zhou, L. Yue, M. Schlangen, H. Schwarz Angewandte Chemie 2017, 129, 14486–14990, 10.1002/ange.201704979

2144 Electronic Origin of the Competitive Mechanisms in the Thermal Activation of Methane by the Heteronuclear Cluster Oxide [Al2ZnO4].+ S. Zhou, L. Yue, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2017, 56, 14297–14300, 10.1002/anie.201704979

2143 Ursachen der unterschiedlichen Reaktivität von [AlCeOx]+(x=2-4) gegenüber Methan in Abhängigkeit vom Sauerstoffgehalt S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2017, 129, 424–428, 10.1002/ange.201610424

2142 On the Electronic Origin of Remarkable Ligand Effects on the Reactivities of [NiL]+Complexes (L=C6H5, C5H4N, CN) towards Methane S. Zhou, M. Firouzbakht, M. Schlangen, M. Kaupp, H. Schwarz Chemistry - A European Journal 2017, 23, 14430–14433, 10.1002/chem.201703767

2141 Ménage-à-trois: single-atom catalysis, mass spectrometry, and computational chemistry H. Schwarz Catal. Sci. Technol. 2017, 7, 43–4314, 10.1039/c6cy02658c

2134 Control of Product Distribution and Mechanism by Ligation and Electric Field in the Thermal Activation of Methane L. Yue, J. Li, S. Zhou, X. Sun, M. Schlangen, S. Shaik, H. Schwarz Angewandte Chemie International Edition 2017, 56, 10219–10223, 10.1002/anie.201703485

2133 Steuerung der Produktverteilung und der Mechanismen der thermischen Aktivierung von Methan durch Ligandeneffekte und elektrische Felder L. Yue, J. Li, S. Zhou, X. Sun, M. Schlangen, S. Shaik, H. Schwarz Angewandte Chemie 2017, 129, 10353–10357, 10.1002/ange.201703485

2132 Metallfreier, durch [Si2Ox].+(x=2-5) katalysierter Sauerstofftransfer im N2O/CO-Redoxpaar bei Raumtemperatur X. Sun, S. Zhou, L. Yue, M. Schlangen, H. Schwarz Angewandte Chemie 2017, 129, 10122–10126, 10.1002/ange.201703453

2131 Metal-Free, Room-Temperature Oxygen-Atom Transfer in the N2O/CO Redox Couple as Catalyzed by [Si2Ox].+(x=2-5) X. Sun, S. Zhou, L. Yue, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2017, 56, 9990–9993, 10.1002/anie.201703453

2126 CFD als Designtool für Festbettreaktoren mit kleinem Rohr-zu-Pelletdurchmesser-Verhältnis: Heute oder in Zukunft? G. D. Wehinger, M. Kraume Chemie Ingenieur Technik 2017, 89, 447–453, 10.1002/cite.201600155

2118 Sequential Gas-Phase Activation of Carbon Dioxide and Methane by [Re(CO)2]+: The Sequence of Events Matters! S. Zhou, J. Li, M. Firouzbakht, M. Schlangen, H. Schwarz Journal of the American Chemical Society 2017, 139, 6169–6176, 10.1021/jacs.7b01255

2114 Modeling pore processes for particle-resolved CFD simulations of catalytic fixed-bed reactors G. D. Wehinger, F. Klippel, M. Kraume Computers & Chemical Engineering 2017, 101, 11–22, 10.1016/j.compchemeng.2017.02.029

2112 Tuning the oxidative power of free iron–sulfur clusters S. M. Lang, S. Zhou, H. Schwarz Phys. Chem. Chem. Phys. 2017, 19, 8055–8060, 10.1039/c7cp00023e

2110 On the Origin of Reactivity Enhancement/Suppression upon Sequential Ligation: [Re(CO)x]+/CH4(x=0-3) Couples S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2017, 129, 2997–3000, 10.1002/ange.201611826

2109 On the Origin of Reactivity Enhancement/Suppression upon Sequential Ligation: [Re(CO)x]+/CH4(x=0-3) Couples S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2017, 56, 2951–2954, 10.1002/anie.201611826

2095 Gas-phase reactions of cationic molybdenum and tungsten monoxide with ethanol: a combined experimental/computational exercise P. González-Navarrete, M. Schlangen, H. Schwarz Structural Chemistry 2016, 28, 403–413, 10.1007/s11224-016-0862-2

2089 CH2Stabilized at Steps on Ru(0001) by Coadsorbates H. Kirsch, X. Zhao, Z. Ren, S. V. Levchenko, R. K. Campen The Journal of Physical Chemistry C 2016, 120, 24724–24733, 10.1021/acs.jpcc.6b07088

2088 Ni Substitutional Defects in Bulk and at the (001) Surface of MgO from First-Principles Calculations A. Mazheika, S. V. Levchenko The Journal of Physical Chemistry C 2016, 120, 26934–26944, 10.1021/acs.jpcc.6b09505

2087 Location of Trapped Electron Centers in the Bulk of Epitaxial MgO(001) Films Grown on Mo(001) Usingin situ W-band Electron Paramagnetic Resonance Spectroscopy D. Cornu, J. Rocker, A. Gonchar, T. Risse, H. J. Freund Physical Review Letters 2016, 117, 16801– 10.1103/PhysRevLett.117.016801

2086 In situ electron paramagnetic resonance (EPR) - a unique tool for analysing structure and reaction behaviour of paramagnetic sites in model and real catalysts T. Risse, D. Hollmann, A. Brückner Catalysis James J. Spivey, Yi-Fan Han, K.M. Dooley Royal Society of Chemistry 2015, 1–32,

2085 Charge Transfer Processes on Ultrathin Oxide Films T. Risse Oxide Materials at the Two-Dimensional Limit Falko Netzer; Alessandro Fortunelli Springer 2016, 281–310,

2083 Evidence for Exchange Coupled Electrons and Holes in MgO after Oxidative Activation of CH4: A Multifrequency Transient Nutation EPR Study P. Schwach, M. Eichelbaum, R. Schlögl, T. Risse, K. P. Dinse The Journal of Physical Chemistry C 2016, 120, 3781–3790, 10.1021/acs.jpcc.5b11057

2082 Hydration Structures of MgO, CaO, and SrO (001) Surfaces M. Ončák, R. Włodarczyk, J. Sauer The Journal of Physical Chemistry C 2016, 120, 24762–24769, 10.1021/acs.jpcc.6b07434

2081 Ab Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical Accuracy G. Piccini, M. Alessio, J. Sauer Angewandte Chemie International Edition 2016, 55, 5235–5237, 10.1002/anie.201601534

2080 Accurate adsorption energies for small molecules on oxide surfaces: CH4/MgO(001) and C2H6/MgO(001) A. D. Boese, J. Sauer Journal of Computational Chemistry 2016, 37, 2374–2385, 10.1002/jcc.24462

2077 Cyclohexane oxidative dehydrogenation over copper oxide catalysts S. L. Nauert, F. Schax, C. Limberg, J. M. Notestein Journal of Catalysis 2016, 341, 180–190, 10.1016/j.jcat.2016.07.002

2074 Contact Modifications for CFD Simulations of Fixed-Bed Reactors: Cylindrical Particles G. D. Wehinger, C. Fütterer, M. Kraume Industrial & Engineering Chemistry Research 2017, 56, 87–99, 10.1021/acs.iecr.6b03596

2073 Modeling, Simulation, and Economic Evaluation of a Hybrid CO2 Capture Process for Oxidative Coupling of Methane A. Penteado, E. Esche, R. Wilhelm, H. R. Godini, D. Salerno, G. Tolksdorf, V. A. Merchan, G. Wozny Computer Aided Chemical Engineering 2016, 38, 1231–1236, 10.1016/B978-0-444-63428-3.50210-1

2072 Solution of Chance-Constrained Mixed-Integer Nonlinear Programming Problems E. Esche, D. Müller, S. Werk, I. E. Grossmann, G. Wozny Computer Aided Chemical Engineering 2016, 38, 91–96, 10.1016/B978-0-444-63428-3.50020-5

2071 Techno-Economic Evaluation of an Oxidative Coupling of Methane Process at Industrial Scale Production D. Salerno, H. R. Godini, A. Penteado, E. Esche, G. Wozny Computer Aided Chemical Engineering 2016, 38, 1785–1790, 10.1016/B978-0-444-63428-3.50302-7

2070 Tailor-Made Modeling and Solution of Novel Process Units by Modular CAPE-OPEN-based Flowsheeting G. Tolksdorf, E. Esche, J. van Baten, G. Wozny Computer Aided Chemical Engineering 2016, 38, 787–792, 10.1016/B978-0-444-63428-3.50136-3

2069 Computer-Aided Process and Plant Development. A Review of Common Software Tools and Methods and Comparison against an Integrated Collaborative Approach V. A. Merchan, E. Esche, S. Fillinger, G. Tolksdorf, G. Wozny Chemie Ingenieur Technik 2016, 88, 50–69, 10.1002/cite.201500099

2068 Design and Assessment of a Membrane and Absorption Based Carbon Dioxide Removal Process for Oxidative Coupling of Methane A. Penteado, E. Esche, D. Salerno, H. R. Godini, G. Wozny Industrial & Engineering Chemistry Research 2016, 55, 7473–7483, 10.1021/acs.iecr.5b04910

2067 Thermal Methane Activation by the Metal-Free Cluster Cation [Si2O4].+ X. Sun, S. Zhou, M. Schlangen, H. Schwarz Chemistry - A European Journal 2017, 23, 1498–1501, 10.1002/chem.201605496

2057 Metal-mediated activation of carbon dioxide in the gas phase: Mechanistic insight derived from a combined experimental/computational approach H. Schwarz Coordination Chemistry Reviews 2017, 334, 112–123, 10.1016/j.ccr.2016.03.009

2056 Electrostatic and Charge-Induced Methane Activation by a Concerted Double C–H Bond Insertion C. Geng, J. Li, T. Weiske, M. Schlangen, S. Shaik, H. Schwarz Journal of the American Chemical Society 2017, 139, 1684–1689, 10.1021/jacs.6b12514

2054 Striking Doping Effects on Thermal Methane Activation Mediated by the Heteronuclear Metal Oxides [XAlO4].+(X=V, Nb, and Ta) X. N. Wu, J. Li, M. Schlangen, S. Zhou, P. González-Navarrete, H. Schwarz Chemistry - A European Journal 2017, 23, 788–792, 10.1002/chem.201605226

2053 Solid-State Ion-Exchanged Cu/Mordenite Catalysts for the Direct Conversion of Methane to Methanol H. V. Le, S. Parishan, A. Sagaltchik, C. Göbel, C. Schlesiger, W. Malzer, A. Trunschke, R. Schomäcker, A. Thomas ACS Catalysis 2017, 1403–1412, 10.1021/acscatal.6b02372

2051 Completing the Heterocubane Family [Cp*AlE]4(E = O, S, Se, and Te) by Selective Oxygenation and Sulfuration of [Cp*Al]4: Density Functional Theory Calculations of [Cp*AlE]4and Reactivity of [Cp*AlO]4toward Hydrolysis A. C. Stelzer, P. Hrobárik, T. Braun, M. Kaupp, B. Braun-Cula Inorganic Chemistry 2016, 55, 4915–4923, 10.1021/acs.inorgchem.6b00462

1980 Synthesis and OER activity of NiO coatings with micelle-templated mesopore structure M. Bernicke, B. Eckhardt, A. Lippitz, E. Ortel, D. Bernsmeier, R. Schmack, R. Kraehnert ChemistrySelect 2016, 1, 482–489, 10.1002/slct.201600110

1978 Oxygen Evolution Reaction Dynamics, Faradaic Charge Efficiency, and the Active Metal Redox States of Ni–Fe Oxide Water Splitting Electrocatalysts M. Görlin, P. Chernev, J. Ferreira de Araújo, T. Reier, S. Dresp, B. Paul, R. Krähnert, H. Dau, P. Strasser Journal of the American Chemical Society 2016, 138, 5603–5614, 10.1021/jacs.6b00332

1977 Missing Piece of the Mechanism of the Turkevich Method: The Critical Role of Citrate Protonation F. Kettemann, A. Birnbaum, S. Witte, M. Wuithschick, N. Pinna, R. Kraehnert, K. Rademann, J. Polte Chemistry of Materials 2016, 28, 4072–4081, 10.1021/acs.chemmater.6b01796

1976 Highly Active Binder-Free Catalytic Coatings for Heterogeneous Catalysis and Electrocatalysis: Pd on Mesoporous Carbon and Its Application in Butadiene Hydrogenation and Hydrogen Evolution D. Bernsmeier, L. Chuenchom, B. Paul, S. Rümmler, B. Smarsly, R. Kraehnert ACS Catalysis 2016, 6, 8255–8263, 10.1021/acscatal.6b02240

1975 New Approach on Quantification of Porosity of Thin Films via Electron-Excited X-ray Spectra E. Ortel, A. Hertwig, D. Berger, P. Esposito, A. M. Rossi, R. Kraehnert, V. D. Hodoroaba Analytical Chemistry 2016, 88, 7083–7090, 10.1021/acs.analchem.6b00847

1970 Zum Ursprung der effizienten thermischen Chemisorption von Methan durch den heteronuklearen Metalloxidcluster [Al2TaO5]+ S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 15090–15094, 10.1002/ange.201608999

1969 Thermische Dehydrierung von Methan durch [ReN]+ S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 15085–15089, 10.1002/ange.201607960

1968 Thermische Methanaktivierung durch [Si2O5].+und [Si2O5H2].+: Reaktivitätssteigerung durch Hydrierung X. Sun, S. Zhou, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 13540–13543, 10.1002/ange.201607864

1967 Hidden Hydride Transfer as a Decisive Mechanistic Step in the Reactions of the Unligated Gold Carbide [AuC]+with Methane under Ambient Conditions J. Li, S. Zhou, M. Schlangen, T. Weiske, H. Schwarz Angewandte Chemie 2016, 128, 13266–13269, 10.1002/ange.201606707

1966 Effiziente, thermische Aktivierung von Methan durch TaN+unter C-N-Kupplung S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 11851–11855, 10.1002/ange.201606259

1965 Die Chemie von [AuO]+/CH4in der Gasphase: Selektive Sauerstoffatom-Übertragung auf, statt Wasserstoffatom-Abstraktion von Methan S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 11036–11039, 10.1002/ange.201605259

1964 Spinabhängige, thermische Aktivierung von Methan durch den geschlossenschaligen Cluster [TaO3]+ S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 7374–7377, 10.1002/ange.201601965

1963 Thermal Activation of Methane by [HfO].+and [XHfO]+(X=F, Cl, Br, I) and the Origin of a Remarkable Ligand Effect S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 7685–7688, 10.1002/anie.201602312

1961 Unexpected Mechanistic Variants in the Thermal Gas-Phase Activation of Methane H. Schwarz, P. González-Navarrete, J. Li, M. Schlangen, X. Sun, T. Weiske, S. Zhou Organometallics 2017, 36, 8–17, 10.1021/acs.organomet.6b00372

1958 On the Origin of the Remarkably Variable Reactivities of [AlCeOx]+(x=2-4) towards Methane as a Function of Oxygen Content S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2017, 56, 413–416, 10.1002/anie.201610424

1955 A numerical optimization study on the catalytic dry reforming of methane in a spatially resolved fixed-bed reactor T. Eppinger, G. D. Wehinger, N. Jurtz, R. Aglave, M. Kraume Chemical Engineering Research and Design 2016, 115, 374–381, 10.1016/j.cherd.2016.09.007

1954 Investigating dry reforming of methane with spatial reactor profiles and particle-resolved CFD simulations G. D. Wehinger, M. Kraume, V. Berg, O. Korup, K. Mette, R. Schlögl, M. Behrens, R. Horn AIChE Journal 2016, 62, 4436–4452, 10.1002/aic.15520

1950 Thermal Dehydrogenation of Methane by [ReN]+ S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 14863–14866, 10.1002/anie.201607960

1948 Mechanistic aspects of CO2 activation mediated by phenyl yttrium cation: A combined experimental/theoretical study M. Firouzbakht, M. Schlangen, M. Kaupp, H. Schwarz Journal of Catalysis 2016, 343, 68–74, 10.1016/j.jcat.2015.09.012

1943 Thermal Methane Activation by [Si2O5].+and [Si2O5H2].+: Reactivity Enhancement by Hydrogenation X. Sun, S. Zhou, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 13345–13348, 10.1002/anie.201607864

1942 Hidden Hydride Transfer as a Decisive Mechanistic Step in the Reactions of the Unligated Gold Carbide [AuC]+with Methane under Ambient Conditions J. Li, S. Zhou, M. Schlangen, T. Weiske, H. Schwarz Angewandte Chemie International Edition 2016, 55, 13072–13075, 10.1002/anie.201606707

1936 Efficient Room-Temperature Methane Activation by the Closed-Shell, Metal-Free Cluster [OSiOH]+: A Novel Mechanistic Variant X. Sun, S. Zhou, M. Schlangen, H. Schwarz Chemistry - A European Journal 2016, 22, 14257–14263, 10.1002/chem.201601981

1935 Mechanistic Variants in Gas-Phase Metal-Oxide Mediated Activation of Methane at Ambient Conditions J. Li, S. Zhou, J. Zhang, M. Schlangen, D. Usharani, S. Shaik, H. Schwarz Journal of the American Chemical Society 2016, 138, 11368–11377, 10.1021/jacs.6b07246

1934 Efficient Room-Temperature Activation of Methane by TaN+under C−N Coupling S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 11678–11681, 10.1002/anie.201606259

1933 The Unique Gas-Phase Chemistry of the [AuO]+/CH4Couple: Selective Oxygen-Atom Transfer to, Rather than Hydrogen-Atom Abstraction from, Methane S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 10877–10880, 10.1002/anie.201605259

1932 Chemical looping as reactor concept for the oxidative coupling of methane over a Na2WO4/Mn/SiO2 catalyst V. Fleischer, P. Littlewood, S. Parishan, R. Schomäcker Chemical Engineering Journal 2016, 306, 646–654, 10.1016/j.cej.2016.07.094

1931 Investigation of the surface reaction network of the oxidative coupling of methane over Na2WO4/Mn/SiO2 catalyst by temperature programmed and dynamic experiments V. Fleischer, R. Steuer, S. Parishan, R. Schomäcker Journal of Catalysis 2016, 341, 91–103, 10.1016/j.jcat.2016.06.014

1930 Silica material variation for the MnxOy-Na2WO4/SiO2 M. Yildiz, Y. Aksu, U. Simon, T. Otremba, K. Kailasam, C. Göbel, F. Girgsdies, O. Görke, F. Rosowski, A. Thomas, R. Schomäcker, S. Arndt Applied Catalysis A: General 2016, 525, 168–179, 10.1016/j.apcata.2016.06.034

1929 Oxidative coupling of methane on the Na2WO4-MnxOy catalyst: COK-12 as an inexpensive alternative to SBA-15 M. G. Colmenares, U. Simon, M. Yildiz, S. Arndt, R. Schomaecker, A. Thomas, F. Rosowski, A. Gurlo, O. Goerke Catalysis Communications 2016, 85, 75–78, 10.1016/j.catcom.2016.06.025

1927 On the Activation of Methane and Carbon Dioxide by [HTaO]+and [TaOH]+in the Gas Phase: A Mechanistic Study M. Firouzbakht, N. J. Rijs, P. González-Navarrete, M. Schlangen, M. Kaupp, H. Schwarz Chemistry - A European Journal 2016, 22, 10581–10589, 10.1002/chem.201601339

1921 Supports and modified nano-particles for designing model catalysts C. P. O'Brien, K. H. Dostert, M. Hollerer, C. Stiehler, F. Calaza, S. Schauermann, S. Shaikhutdinov, M. Sterrer, H. J. Freund Faraday Discuss. 2016, 188, 309–321, 10.1039/c5fd00143a

1918 Thermische Aktivierung von Methan durch [HfO].+und [XHfO]+(X=F, Cl, Br, I): ein außergewöhnlicher Ligandeneffekt und dessen Ursache S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 7816–7819, 10.1002/ange.201602312

1917 Spin-Selective Thermal Activation of Methane by Closed-Shell [TaO3]+ S. Zhou, J. Li, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 7257–7260, 10.1002/anie.201601965

1915 Apparatus for low temperature thermal desorption spectroscopy of portable samples S. Stuckenholz, C. Büchner, H. Ronneburg, G. Thielsch, M. Heyde, H. J. Freund Review of Scientific Instruments 2016, 87, 45103– 10.1063/1.4945265

1914 Contributions of phase composition and defect structure to the long term stability of Li/MgO catalysts U. Simon, M. Harth, S. Arndt, A. Berthold, O. Görke, C. Hartmann, R. Schomäcker, H. Schubert International Journal of Materials Research 2012, 103, 1488–1498, 10.3139/146.110812

1913 Differences and Commonalities in the Gas-Phase Reactions of Closed-Shell Metal Dioxide Clusters [MO2]+(M=V, Nb, and Ta) with Methane S. Zhou, J. Li, M. Schlangen, H. Schwarz Chemistry - A European Journal 2016, 22, 7225–7228, 10.1002/chem.201600498

1903 Strengthening gold–gold bonds by complexing gold clusters with noble gases L. M. Ghiringhelli, S. V. Levchenko Inorganic Chemistry Communications 2015, 55, 153–156, 10.1016/j.inoche.2015.03.010

1901 Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework S. V. Levchenko, X. Ren, J. Wieferink, R. Johanni, P. Rinke, V. Blum, M. Scheffler Computer Physics Communications 2015, 192, 60–69, 10.1016/j.cpc.2015.02.021

1900 Structure sensitivity of the oxidative activation of methane over MgO model catalysts: II. Nature of active sites and reaction mechanism P. Schwach, N. Hamilton, M. Eichelbaum, L. Thum, T. Lunkenbein, R. Schlögl, A. Trunschke Journal of Catalysis 2015, 329, 574–587, 10.1016/j.jcat.2015.05.008

1899 Structure sensitivity of the oxidative activation of methane over MgO model catalysts: I. Kinetic study P. Schwach, W. Frandsen, M. G. Willinger, R. Schlögl, A. Trunschke Journal of Catalysis 2015, 329, 560–573, 10.1016/j.jcat.2015.05.007

1898 Direct Imaging of Octahedral Distortion in a Complex Molybdenum Vanadium Mixed Oxide T. Lunkenbein, F. Girgsdies, A. Wernbacher, J. Noack, G. Auffermann, A. Yasuhara, A. Klein-Hoffmann, W. Ueda, M. Eichelbaum, A. Trunschke, R. Schlögl, M. G. Willinger Angewandte Chemie International Edition 2015, 54, 6828–6831, 10.1002/anie.201502236

1858 The Electronic Factor in Alkane Oxidation Catalysis M. Eichelbaum, M. Hävecker, C. Heine, A. M. Wernbacher, F. Rosowski, A. Trunschke, R. Schlögl Angewandte Chemie International Edition 2015, 54, 2922–2926, 10.1002/anie.201410632

1857 Der elektronische Faktor in der Alkanoxidationskatalyse M. Eichelbaum, M. Hävecker, C. Heine, A. M. Wernbacher, F. Rosowski, A. Trunschke, R. Schlögl Angewandte Chemie 2015, 127, 2965–2969, 10.1002/ange.201410632

1856 The impact of steam on the electronic structure of the selective propane oxidation catalyst MoVTeNb oxide (orthorhombic M1 phase) C. Heine, M. Hävecker, A. Trunschke, R. Schlögl, M. Eichelbaum Phys. Chem. Chem. Phys. 2015, 17, 8983–8993, 10.1039/C5CP00289C

1855 Controlled Formation of Nickel Oxide Nanoparticles on Mesoporous Silica using Molecular Ni4O4Clusters as Precursors: Enhanced Catalytic Performance for Dry Reforming of Methane E. Baktash, P. Littlewood, J. Pfrommer, R. Schomäcker, M. Driess, A. Thomas ChemCatChem 2015, 7, 1280–1284, 10.1002/cctc.201402983

1854 Hydrothermal synthesis of bi-functional nanostructured manganese tungstate catalysts for selective oxidation X. Li, T. Lunkenbein, J. Kröhnert, V. Pfeifer, F. Girgsdies, F. Rosowski, R. Schlögl, A. Trunschke Faraday Discuss. 2016, 188, 99–113, 10.1039/C5FD00191A

1853 Enhancing of catalytic properties of vanadia via surface doping with phosphorus using atomic layer deposition V. E. Strempel, D. Löffler, J. Kröhnert, K. Skorupska, B. Johnson, R. N. d'Alnoncourt, M. Driess, F. Rosowski Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 2016, 34, 1– 10.1116/1.4936390

1852 Selective Alkane Oxidation by Manganese Oxide: Site Isolation of MnOxChains at the Surface of MnWO4Nanorods X. Li, T. Lunkenbein, V. Pfeifer, M. Jastak, P. K. Nielsen, F. Girgsdies, A. Knop-Gericke, F. Rosowski, R. Schlögl, A. Trunschke Angewandte Chemie International Edition 2016, 55, 4092–4096, 10.1002/anie.201510201

1851 Selektive Alkanoxidation an Manganoxid: isolierte, kettenförmige MnOx-Zentren an der Oberfläche von MnWO4-Nanostäbchen X. Li, T. Lunkenbein, V. Pfeifer, M. Jastak, P. K. Nielsen, F. Girgsdies, A. Knop-Gericke, F. Rosowski, R. Schlögl, A. Trunschke Angewandte Chemie 2016, 128, 4161–4165, 10.1002/ange.201510201

1850 Effect of the catalyst pore structure on fixed-bed reactor performance of partial oxidation of n-butane: A simulation study Y. Dong, F. J. Keil, O. Korup, F. Rosowski, R. Horn Chemical Engineering Science 2016, 142, 299–309, 10.1016/j.ces.2015.12.004

1849 Charge-induced dipole vs. relativistically enhanced covalent interactions in Ar-tagged Au-Ag tetramers and pentamers A. Shayeghi, R. Schäfer, D. M. Rayner, R. L. Johnston, A. Fielicke The Journal of Chemical Physics 2015, 143, 24310– 10.1063/1.4923255

1848 The Nature of Bonding between Argon and Mixed Gold-Silver Trimers A. Shayeghi, R. L. Johnston, D. M. Rayner, R. Schäfer, A. Fielicke Angewandte Chemie International Edition 2015, 54, 10675–10680, 10.1002/anie.201503845

1847 Far-IR Spectra and Structures of Small Cationic Ruthenium Clusters: Evidence for Cubic Motifs C. Kerpal, D. J. Harding, D. M. Rayner, J. T. Lyon, A. Fielicke Journal of Physical Chemistry C The Journal of Physical Chemistry C 2015, 119, 10869–10875, 10.1021/jp510471k

1846 Bond Activation by Metal–Carbene Complexes in the Gas Phase S. Zhou, J. Li, M. Schlangen, H. Schwarz Accounts of Chemical Research 2016, 49, 494–502, 10.1021/acs.accounts.5b00023

1845 Mechanistic Aspects of the Holmium-mediated, Reciprocal Hydrogen/Sulfur Exchange in the Gas Phase: C₆H₅CH₃ + CH₂S → C₆H₅CHS + CH₄ S. Zhou, J. Li, M. Schlangen, H. Schwarz Chemistry - A European Journal 2016, 22, 4336–4339, 10.1002/chem.201600061

1844 Reactivity of an Octanuclear Copper(I) Siloxide Compound - Isolation of a Copper(II) Oxo Compound with a Supertetrahedral Core F. Schax, C. Limberg Zeitschrift für anorganische und allgemeine Chemie 2015, 641, 2060–2064, 10.1002/zaac.201500228

1840 On the Origin of Room-temperature, Au+-mediated Coupling of a Methylene Ligand with H2. Implications for the Mechanism of Methane Dehydrogenation. J. Li , S. Zhou, M. Schlangen, T. Weiske, H. Schwarz ChemistrySelect 2016, 1, 444–447, 10.1002/slct.201600073

1839 Penetrating the Elusive Mechanism of Copper-Mediated Fluoromethylation in the Presence of Oxygen through the Gas-Phase Reactivity of Well-Defined [LCuO]+Complexes with Fluoromethanes (CH(4–n)Fn,n= 1–3) N. J. Rijs, P. González-Navarrete, M. Schlangen, H. Schwarz Journal of the American Chemical Society 2016, 138, 3125–3135, 10.1021/jacs.5b12972

1836 CFD study on solids flow pattern and solids mixing characteristics in bubbling fluidized bed: Effect of fluidization velocity and bed aspect ratio M. Askarishahi, M. S. Salehi, H. R. Godini, G. Wozny Powder Technology 2015, 274, 379–392, 10.1016/j.powtec.2015.01.025

1835 Sustainable Process Design for Oxidative Coupling of Methane (OCM): Comprehensive Reactor Engineering via Computational Fluid Dynamics (CFD) Analysis of OCM Packed-Bed Membrane Reactors M. S. Salehi, M. Askarishahi, H. R. Godini, O. Görke, G. Wozny Industrial & Engineering Chemistry Research 2016, 55, 3287–3299, 10.1021/acs.iecr.5b03292

1834 CFD Simulation of Oxidative Coupling of Methane in Fluidized-Bed Reactors: A Detailed Analysis of Flow-Reaction Characteristics and Operating Conditions M. S. Salehi, M. Askarishahi, H. R. Godini, R. Schomäcker, G. Wozny Industrial & Engineering Chemistry Research 2016, 55, 1149–1163, 10.1021/acs.iecr.5b02433

1833 Optimization during the process synthesis: enabling the oxidative coupling of methane by minimizing the energy required for the carbon dioxide removal E. Esche, D. Müller, S. Song, G. Wozny Journal of Cleaner Production 2015, 91, 100–108, 10.1016/j.jclepro.2014.12.034

1832 Pilot scale investigations of the removal of carbon dioxide from hydrocarbon gas streams using poly (ethylene oxide)–poly (butylene terephthalate) PolyActive™) thin film composite membranes T. Brinkmann, C. Naderipour, J. Pohlmann, J. Wind, T. Wolff, E. Esche, D. Müller, G. Wozny, B. Hoting Journal of Membrane Science 2015, 489, 237–247, 10.1016/j.memsci.2015.03.082

1816 Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution K. Theilacker, H. B. Schlegel, M. Kaupp, P. Schwerdtfeger Inorganic Chemistry 2015, 54, 9869–9875, 10.1021/acs.inorgchem.5b01632

1815 Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(ii) complexes N. Kroll, K. Theilacker, M. Schoknecht, D. Baabe, D. Wiedemann, M. Kaupp, A. Grohmann, G. Hörner Dalton Trans. 2015, 44, 19232–19247, 10.1039/C5DT02502H

1792 Breaking and Making of Carbon-Carbon Bonds by Lanthanides and Third-Row Transition Metals S. Zhou, J. Li, M. Schlangen, H. Schwarz Chemistry - A European Journal 2016, 22, 3073–3076, 10.1002/chem.201504571

1791 Unravelling Mechanistic Aspects of the Gas-Phase Ethanol Conversion: An Experimental and Computational Study on the Thermal Reactions of MO2+(M=Mo, W) with Ethanol P. González-Navarrete, M. Schlangen, X. N. Wu, H. Schwarz Chemistry - A European Journal 2016, 22, 3077–3083, 10.1002/chem.201504929

1790 Methanol adsorption on monocrystalline ceria surfaces C. Yang, F. Bebensee, A. Nefedov, C. Wöll, T. Kropp, L. Komissarov, C. Penschke, R. Moerer, J. Paier, J. Sauer Journal of Catalysis 2016, 336, 116–125, 10.1016/j.jcat.2016.01.003

1789 Quantum chemical ab initio prediction of proton exchange barriers between CH4 and different H-zeolites C. Tuma, J. Sauer The Journal of Chemical Physics 2015, 143, 102810– 10.1063/1.4923086

1788 Water on the MgO(001) Surface: Surface Reconstruction and Ion Solvation M. Ončák, R. Włodarczyk, J. Sauer The Journal of Physical Chemistry Letters 2015, 6, 2310–2314, 10.1021/acs.jpclett.5b00885

1787 Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite G. Piccini, M. Alessio, J. Sauer, Y. Zhi, Y. Liu, R. Kolvenbach, A. Jentys, J. A. Lercher The Journal of Physical Chemistry C 2015, 119, 6128–6137, 10.1021/acs.jpcc.5b01739

1786 Zur Rolle der Elektronenstruktur des heteronuklearen Oxidclusters [Ga2Mg2O5].+ in der thermischen Aktivierung von Methan und Ethan: ein ungewöhnlicher Dotierungseffekt J. Li, X. N. Wu, M. Schlangen, S. Zhou, P. González-Navarrete, S. Tang, H. Schwarz Angewandte Chemie 2015, 127, 5163–5167, 10.1002/ange.201412441

1785 Zum Mechanismus des Wasserstoffatomtransfers von Wasser auf den heteronuklearen Oxidcluster [Ga2Mg2O5] .+ : außergewöhnliche Effekte der elektronischen Struktur J. Li, S. Zhou, X. N. Wu, S. Tang, M. Schlangen, H. Schwarz Angewandte Chemie 2015, 127, 12028–12032, 10.1002/ange.201505336

1784 Deutlich unterschiedliche Mechanismen der Wasserstoffatomabstraktion aus Methan und Wasser durch den heteronuklearen Oxidcluster [Ga2MgO4] .+ J. Li, X. N. Wu, S. Zhou, S. Tang, M. Schlangen, H. Schwarz Angewandte Chemie 2015, 127, 12472–12477, 10.1002/ange.201503763

1778 G. Wozny, L. Hady Process Engineering and Chemical Plant Design 2011 Günter Wozny & Lukasz Hady Universitätsverlag der TU Berlin 2011, 1–293,

1771 Efficient Room-Temperature, Au+ -Mediated Coupling of a Carbene Ligand with Methane To Generate C2Hx (x=4, 6) S. Zhou, J. Li, X. N. Wu, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2016, 55, 441–444, 10.1002/anie.201509320

1770 Au+ -vermittelte, effiziente Kupplung eines Carbenliganden mit Methan: Bildung von C2Hx (x=4, 6) bei Raumtemperatur S. Zhou, J. Li, X. N. Wu, M. Schlangen, H. Schwarz Angewandte Chemie 2016, 128, 452–455, 10.1002/ange.201509320

1752 Characterization of Porphyrin-Co(III)-‘Nitrene Radical’ Species Relevant in Catalytic Nitrene Transfer Reactions M. Goswami, V. Lyaskovskyy, S. R. Domingos, W. J. Buma, S. Woutersen, O. Troeppner, I. Ivanović-Burmazović, H. Lu, X. Cui, X. P. Zhang, E. J. Reijerse, S. DeBeer, M. M. van Schooneveld, F. F. Pfaff, K. Ray, B. de Bruin Journal of the American Chemical Society 2015, 137, 5468–5479, 10.1021/jacs.5b01197

1740 An artificial structure modeler for 3D CFD simulations of catalytic foams G. D. Wehinger, H. Heitmann, M. Kraume Chemical Engineering Journal 2016, 284, 543–556, 10.1016/j.cej.2015.09.014

1739 Evaluating Catalytic Fixed-Bed Reactors for Dry Reforming of Methane with Detailed CFD G. D. Wehinger, T. Eppinger, M. Kraume Chemie Ingenieur Technik 2015, 87, 734–745, 10.1002/cite.201400153

1727 Reactor material and gas dilution effects on the performance of miniplant-scale fluidized-bed reactors for oxidative coupling of methane S. Sadjadi, U. Simon, H. R. Godini, O. Görke, R. Schomäcker, G. Wozny Chemical Engineering Journal 2015, 281, 678–687, 10.1016/j.cej.2015.06.079

1723 Synthesis of Mixed Silylene-Carbene Chelate Ligands from N-Heterocyclic Silylcarbenes Mediated by Nickel G. Tan, S. Enthaler, S. Inoue, B. Blom, M. Driess Angewandte Chemie International Edition 2015, 54, 2214–2218, 10.1002/anie.201409739

1718 Dual Catalytic Activity of Palladium Doped with a Rhodium Complex in a One-pot, Four Step Process L. Shapiro, M. Driess, D. Avnir ChemCatChem 2015, 7, 2033–2037, 10.1002/cctc.201500240

1715 Correction to Effect of Adduct Formation with Molecular Nitrogen on the Measured Collisional Cross Sections of Transition Metal-1,10- Phenanthroline Complexes in Traveling Wave Ion-Mobility Spectrometry: N Is Not Always an “Inert” Buffer Gas N. J. Rijs, T. Weiske, M. Schlangen, H. Schwarz Analytical Chemistry 2015, 87, 11601–11601, 10.1021/acs.analchem.5b03989

1701 Distinct Mechanistic Differences in the Hydrogen-Atom Transfer from Methane and Water by the Heteronuclear Oxide Cluster [Ga2MgO4] J. Li, X. N. Wu, S. Zhou, S. Tang, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2015, 54, 12298–12302, 10.1002/anie.201503763

1700 Effect of Adduct Formation with Molecular Nitrogen on the Measured Collisional Cross Sections of Transition Metal–1,10-Phenanthroline Complexes in Traveling Wave Ion-Mobility Spectrometry: N Is Not Always an “Inert” Buffer Gas N. J. Rijs, T. Weiske, M. Schlangen, H. Schwarz Analytical Chemistry 2015, 87, 9769–9776, 10.1021/acs.analchem.5b01985

1699 Probing the electronic properties and charge state of gold nanoparticles on ultrathin MgO versus thick doped CaO films Y. Cui, C. Stiehler, N. Nilius, H. J. Freund Physical Review B 2015, 92, 754441–754448, 10.1103/PhysRevB.92.075444

1694 “Stripping” the Carbon Atom of Methyl Halide by a Cationic Holmium Complex: A Gas-Phase Study S. Zhou, M. Schlangen, J. Li, X. N. Wu, H. Schwarz Chemistry - A European Journal 2015, 21, 14305–14308, 10.1002/chem.201502183

1693 On the Mechanisms of Hydrogen-Atom Transfer from Water to the Heteronuclear Oxide Cluster [Ga2Mg2O5].+ : Remarkable Electronic Structure Effects J. Li, S. Zhou, X. N. Wu, S. Tang, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2015, 54, 11861–11864, 10.1002/anie.201505336

1689 Characterization of O--Centers on Single Crystalline MgO(001)-Films A. Gonchar, J. Lian, T. Risse, H. J. Freund, C. Di Valentin, G. Pacchioni Topics in Catalysis 2015, 58, 811–823, 10.1007/s11244-015-0421-x

1688 Doping Effects in Cluster-Mediated Bond Activation H. Schwarz Angewandte Chemie International Edition 2015, 54, 10090–10100, 10.1002/anie.201500649

1687 Carbon-Atom Extrusion from Halobenzenes and Its Coupling with a Methylene Ligand to Form Acetylene S. Zhou, M. Schlangen, J. Li, X. N. Wu, H. Schwarz Chemistry - A European Journal 2015, 21, 9629–9631, 10.1002/chem.201501871

1686 MgO on Mo(001): Local Work Function Measurements above Pristine Terrace and Line Defect Sites S. Stuckenholz, C. Büchner, M. Heyde, H. J. Freund The Journal of Physical Chemistry C 2015, 119, 12283–12290, 10.1021/jp512575n

1682 Defect complexes in Li-doped MgO N. A. Richter, F. Stavale, S. V. Levchenko, N. Nilius, H. J. Freund, M. Scheffler Physical Review B 2015, 91, 195305– 10.1103/PhysRevB.91.195305

1679 Alumina coated nickel nanoparticles as a highly active catalyst for dry reforming of methane E. Baktash, P. Littlewood, R. Schomäcker, A. Thomas, P. C. Stair Applied Catalysis B: Environmental 2015, 179, 122–127, 10.1016/j.apcatb.2015.05.018

1678 Ligand-Controlled CO2 Activation Mediated by Cationic Titanium Hydride Complexes, [LTiH]+ ( L= Cp2 , O) S. Y. Tang, N. J. Rijs, J. Li, M. Schlangen, H. Schwarz Chemistry - A European Journal 2015, 21, 8483–8490, 10.1002/chem.201500722

1677 Thermal hydrogen-atom transfer from methane: A mechanistic exercise H. Schwarz Chemical Physics Letters 2015, 629, 91–101, 10.1016/j.cplett.2015.04.022

1672 Controlled Formation of Nickel Oxide Nanoparticles on Mesoporous Silica using Molecular Ni4O4 Clusters as Precursors: Enhanced Catalytic Performance for Dry Reforming of Methane E. Baktash, P. Littlewood, J. Pfrommer, R. Schomäcker, M. Driess, A. Thomas ChemCatChem 2015, 7, 1280–1284, 10.1002/cctc.201402983

1665 The Intimate Relationship between Bulk Electronic Conductivity and Selectivity in the Catalytic Oxidation of n-Butane M. Eichelbaum, M. Hävecker, C. Heine, A. Karpov, C. K. Dobner, F. Rosowski, A. Trunschke, R. Schlögl Angewandte Chemie International Edition 2012, 51, 6246–6250, 10.1002/anie.201201866

1664 The microwave cavity perturbation technique for contact-free and in situ electrical conductivity measurements in catalysis and materials science M. Eichelbaum, R. Stößer, A. Karpov, C. K. Dobner, F. Rosowski, A. Trunschke, R. Schlögl Physical Chemistry Chemical Physics Phys. Chem. Chem. Phys. 2012, 14, 1302–1312, 10.1039/C1CP23462E

1663 Speciation of Molybdates under Hydrothermal Conditions J. Noack, F. Rosowski, R. Schlögl, A. Trunschke Zeitschrift für Anorganische und Allgemeine Chemie 2014, 640, 2730–2736, 10.1002/zaac.201400439

1662 Ambient-Pressure Soft X-ray Absorption Spectroscopy of a Catalyst Surface in Action: Closing the Pressure Gap in the Selective n-Butane Oxidation over Vanadyl Pyrophosphate C. Heine, M. Hävecker, E. Stotz, F. Rosowski, A. Knop-Gericke, A. Trunschke, M. Eichelbaum, R. Schlögl The Journal of Physical Chemistry C 2014, 118, 20405–20412, 10.1021/jp506068x

1653 Activation of Methane and Carbon Dioxide Mediated by Transition-Metal Doped Magnesium Oxide Clusters [MMgO]+/o/- (M=Sc-Zn) J. Li, P. González-Navarrete, M. Schlangen, H. Schwarz Chemistry - A European Journal 2015, 21, 7780–7789, 10.1002/chem.201500715

1646 Formation of Water Chains on CaO(001): What Drives the 1D Growth? X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L. M. Ghiringhelli, H. J. Freund, M. Sterrer, N. Nilius, S. V. Levchenko J. Phys. Chem. Lett. The Journal of Physical Chemistry Letters 2015, 6, 1204–1208, 10.1021/acs.jpclett.5b00223

1644 On the Role of the Electronic Structure of the Heteronuclear Oxide Cluster [Ga2Mg2O5].+ in the Thermal Activation of Methane and Ethane: An Unusual Doping Effect J. Li, X. N. Wu, M. Schlangen, S. Zhou, P. González-Navarrete, S. Tang, H. Schwarz Angewandte Chemie International Edition 2015, 54, 5074–5078, 10.1002/anie.201412441

1643 Mechanistic aspects of the gas-phase coupling of thioanisole and chlorobenzene to dibenzothiophene catalyzed by atomic Ho S. Zhou, M. Schlangen, H. Schwarz Phys. Chem. Chem. Phys. 2015, 17, 9564–9568, 10.1039/c5cp01038a

1642 Evolution of the electronic structure of CaO thin films following Mo interdiffusion at high temperature Y. Cui, Y. Pan, L. Pascua, H. Qiu, C. Stiehler, H. Kuhlenbeck, N. Nilius, H. J. Freund Physical Review B 2015, 91, 35418–35418, 10.1103/PhysRevB.91.035418

1632 Reliable palladium nanoparticle syntheses in aqueous solution: the importance of understanding precursor chemistry and growth mechanism F. Kettemann, M. Wuithschick, G. Caputo, R. Kraehnert, N. Pinna, K. Rademann, J. Polte CrystEngComm 2015, 17, 1865–1870, 10.1039/C4CE01025F

1631 Pd/TiO2 coatings with template-controlled mesopore structure as highly active hydrogenation catalyst E. Ortel, J. Polte, D. Bernsmeier, B. Eckhardt, B. Paul, A. Bergmann, P. Strasser, F. Emmerling, R. Kraehnert Applied Catalysis A: General 2015, 493, 25–32, 10.1016/j.apcata.2014.12.044

1630 Enhanced photocatalytic performance in atomic layer deposition grown TiO2 thin films via hydrogen plasma treatment A. Sasinska, T. Singh, S. Wang, S. Mathur, R. Kraehnert Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films 2015, 33, 1– 10.1116/1.4904503

1629 Antireflective Coatings with Adjustable Refractive Index and Porosity Synthesized by Micelle-Templated Deposition of MgF2 Sol Particles D. Bernsmeier, J. Polte, E. Ortel, T. Krahl, E. Kemnitz, R. Kraehnert ACS Applied Materials & Interfaces 2014, 6, 19559–19565, 10.1021/am5052685

1628 Electrochemically dealloyed platinum with hierarchical pore structure as highly active catalytic coating R. Kraehnert, E. Ortel, B. Paul, B. Eckhardt, M. Kanis, R. Liu, A. Antoniou Catal. Sci. Technol. 2015, 5, 206–216, 10.1039/C4CY00851K

1627 Versatile control over size and spacing of small mesopores in metal oxide films and catalytic coatings via templating with hyperbranched core–multishell polymers D. Bernsmeier, E. Ortel, J. Polte, B. Eckhardt, S. Nowag, R. Haag, R. Kraehnert J. Mater. Chem. A 2014, 2, 13075–13082, 10.1039/C4TA01842G

1626 Mechanical behavior of mesoporous titania thin films T. Rahman, R. Liu, E. Ortel, R. Kraehnert, A. Antoniou Applied Physics Letters 2014, 104, 241902– 10.1063/1.4883260

1625 Electrocatalytic Oxygen Evolution on Iridium Oxide: Uncovering Catalyst-Substrate Interactions and Active Iridium Oxide Species T. Reier, D. Teschner, T. Lunkenbein, A. Bergmann, S. Selve, R. Kraehnert, R. Schlogl, P. Strasser Journal of the Electrochemical Society 2014, 161, 10.1149/2.0411409jes

1624 Direct synthesis of nanosized-ZSM-5/SBA-15 analog composites from preformed ZSM-5 precursors for improved catalytic performance as cracking catalyst X. H. Vu, U. Bentrup, M. Hunger, R. Kraehnert, U. Armbruster, A. Martin Journal of Materials Science 2014, 49, 5676–5689, 10.1007/s10853-014-8287-z

1623 Prototyping of catalyst pore-systems by a combined synthetic, analytical and computational approach: Application to mesoporous TiO2 V. Novák, E. Ortel, B. Winter, B. Butz, B. Paul, P. Kočí, M. Marek, E. Spiecker, R. Kraehnert Chemical Engineering Journal 2014, 248, 49–62, 10.1016/j.cej.2014.02.004

1622 A Heterobimetallic Superoxide Complex formed through O2 Activation between Chromium(II) and a Lithium Cation F. Schax, S. Suhr, E. Bill, B. Braun, C. Herwig, C. Limberg Angewandte Chemie International Edition 2015, 54, 1352–1356, 10.1002/anie.201409294

1620 Dioxygen Activation by Siloxide Complexes of Chromium(II) and Chromium(IV) F. Schax, E. Bill, C. Herwig, C. Limberg Angewandte Chemie International Edition 2014, 53, 12741–12745, 10.1002/anie.201406313

1617 Molecular CuII-O-CuII Complexes: Still Waters Run Deep P. Haack, C. Limberg Angewandte Chemie International Edition 2014, 53, 4282–4293, 10.1002/anie.201309505

1616 A Tripodal Trisilanol Ligand and Its Complexation Behavior towards CuI, CuII, and ZnII F. Schax, B. Braun, C. Limberg European Journal of Inorganic Chemistry 2014, 2014, 2124–2130, 10.1002/ejic.201400088

1540 Iridium-Catalyzed Regioselective Silylation of Aromatic and Benzylic C—H Bonds Directed by a Secondary Amine Q. Li, M. Driess, J. F. Hartwig Angewandte Chemie International Edition 2014, 53, 8471–8474, 10.1002/anie.201404620

1536 Iridium-Catalyzed Regioselective Silylation of Secondary Alkyl C–H Bonds for the Synthesis of 1,3-Diols B. Li, M. Driess, J. F. Hartwig Journal of the American Chemical Society 2014, 136, 6586–6589, 10.1021/ja5026479

1533 Copper-Catalyzed Oxidative Dehydrogenative Carboxylation of Unactivated Alkanes to Allylic Esters via Alkenes B. L. Tran, M. Driess, J. F. Hartwig Journal of the American Chemical Society 2014, 136, 17292–17301, 10.1021/ja510093x

1502 Resource-Efficient Alkane Selective Oxidation on New Crystalline Solids: Searching for Novel Catalyst Materials R. Glaum, C. Welker-Nieuwoudt, C. K. Dobner, M. Eichelbaum, F. Gruchow, C. Heine, A. Karpov, R. Kniep, F. Rosowski, R. Schlögl, S. A. Schunk, S. Titlbach, A. Trunschke Chemie Ingenieur Technik 2012, 84, 1766–1779, 10.1002/cite.201200078

1496 Models in Catalysis J. Sauer, H. J. Freund Catalysis Letters 2014, 145, 109–125, 10.1007/s10562-014-1387-1

1495 Support Effect in Oxide Catalysis: Methanol Oxidation on Vanadia/Ceria T. Kropp, J. Paier, J. Sauer Journal of the American Chemical Society 2014, 136, 14616–14625, 10.1021/ja508657c

1494 Effect of Anharmonicity on Adsorption Thermodynamics G. Piccini, J. Sauer Journal of Chemical Theory and Computation 2014, 10, 2479–2487, 10.1021/ct500291x

1488 Mechanism of NO reduction by CO over Pt/SBA-15 P. Xiao, R. C. Davis, X. Ouyang, J. Li, A. Thomas, S. L. Scott, J. Zhu Catalysis Communications 2014, 50, 69–72, 10.1016/j.catcom.2014.02.027

1484 Mechanistic Aspects of the Gas-Phase Reactions of Halobenzenes with Bare Lanthanide Cations: A Combined Experimental/Theoretical Investigation S. Zhou, M. Schlangen, H. Schwarz Chemistry - A European Journal 2015, 21, 2123–2131, 10.1002/chem.201405964

1480 Phonon-Mediated Electron Transport through CaO Thin Films Y. Cui, S. Tosoni, W. D. Schneider, G. Pacchioni, N. Nilius, H. J. Freund Physical Review Letters 2015, 114, 16804–16805, 10.1103/PhysRevLett.114.016804

1470 More than fine tuning P. Hildebrandt Science 2014, 346, 1456–1457, 10.1126/science.aaa2878

1461 Enhanced catalytic performance of MnxOy–Na2WO4/SiO2for the oxidative coupling of methane using an ordered mesoporous silica support M. Yildiz, Y. Aksu, U. Simon, K. Kailasam, O. Goerke, F. Rosowski, R. Schomäcker, A. Thomas, S. Arndt Chem. Commun. 2014, 50, 14440–14442, 10.1039/c4cc06561a

1460 Critical Literature Review of the Kinetics for the Oxidative Dehydrogenation of Propane over Well-Defined Supported Vanadium Oxide Catalysts C. A. Carrero, R. Schloegl, I. E. Wachs, R. Schomaecker ACS Catalysis 2014, 4, 3357–3380, 10.1021/cs5003417

1457 Methane Activation S. Arndt, R. Schomäcker Molecular Sciences and Chemical Engineering 2014, 2, 1–13, 10.1016/B978-0-12-409547-2.10948-5

1456 Sol–gel method for synthesis of Mn–Na2WO4/SiO2 catalyst for methane oxidative coupling H. R. Godini, A. Gili, O. Görke, S. Arndt, U. Simon, A. Thomas, R. Schomäcker, G. Wozny Catalysis Today 2014, 236, 12–22, 10.1016/j.cattod.2014.01.005

1455 Thermal Reaction Analysis of Oxidative Coupling of Methane H. Godini, V. Fleischer, O. Görke, S. Jaso, R. Schomäcker, G. Wozny Chemie Ingenieur Technik 2014, 86, 1906–1915, 10.1002/cite.201400080

1454 Feasibility study of the Mn–Na2WO4/SiO2catalytic system for the oxidative coupling of methane in a fluidized-bed reactor S. Sadjadi, S. Jašo, H. R. Godini, S. Arndt, M. Wollgarten, R. Blume, O. Görke, R. Schomäcker, G. Wozny, U. Simon Catalysis Science & Technology 2015, 5, 942–952, 10.1039/C4CY00822G

1453 Autocatalytic growth of ZnO nanorods from flat Au(111)-supported ZnO films L. Pascua, F. Stavale, N. Nilius, H. J. Freund Phys. Chem. Chem. Phys. 2014, 16, 26741–26745, 10.1039/c4cp03730h

1451 Ceria Nanocrystals Exposing Wide (100) Facets: Structure and Polarity Compensation Y. Pan, N. Nilius, C. Stiehler, H. J. Freund, J. Goniakowski, C. Noguera Advanced Materials Interfaces 2014, 1, 1400404– 10.1002/admi.201400404

1449 Interconversion of α-Fe2O3 and Fe3O4 Thin Films: Mechanisms, Morphology, and Evidence for Unexpected Substrate Participation F. Genuzio, A. Sala, T. Schmidt, D. Menzel, H. J. Freund The Journal of Physical Chemistry C 2014, 118, 29068–29076, 10.1021/jp504020a

1448 Gold Clusters in the Gas Phase A. Woodham, A. Fielicke Structure & Bonding Vol. 161 (Gold Clusters, Colloids and Nanoparticles I) D. Michael P. Mingos Springer 2014,

1447 Platinum Group Metal Clusters: From Gas-Phase Structures and Reactivities towards Model Catalysts D. J. Harding, A. Fielicke Chemistry - A European Journal 2014, 20, 3258–3267, 10.1002/chem.201304586

1446 Far-IR Spectra of Small Neutral Gold Clusters in the Gas Phase P. Gruene, B. Butschke, J. T. Lyon, D. M. Rayner, A. Fielicke Zeitschrift für Physikalische Chemie 2014, 228, 337–350, 10.1515/zpch-2014-0480

1445 Superoxide Formation on Isolated Cationic Gold Clusters A. P. Woodham, A. Fielicke Angewandte Chemie International Edition 2014, 53, 6554–6557, 10.1002/anie.201402783

1444 Highly regioselective hydride transfer, oxidative dehydrogenation, and hydrogen-atom abstraction in the thermal gas-phase chemistry of [Zn(OH)]+/C3H8 X. N. Wu, H. T. Zhao, J. Li, M. Schlangen, H. Schwarz Phys. Chem. Chem. Phys. 2014, 16, 26617–26623, 10.1039/c4cp02139h

1437 Sites for Methane Activation on Lithium-Doped Magnesium Oxide Surfaces K. Kwapien, J. Paier, J. Sauer, M. Geske, U. Zavyalova, R. Horn, P. Schwach, A. Trunschke, R. Schlögl Angewandte Chemie International Edition 2014, 53, 8774–8778, 10.1002/anie.201310632

1432 Mechanisms of Metal-mediated C−N Coupling Processes: A Synergistic Relationship Between Gas-phase Experiments and Computational Chemistry H. Schwarz, R. Kretschmer, M. Schlangen Understanding Organometallic Reaction Mechanisms and Catalysis Ananikov, Valentine Wiley-VCH 2014,

1430 Morphology and Luminescence of ZnO Films Grown on a Au(111) Support F. Stavale, L. Pascua, N. Nilius, H. J. Freund The Journal of Physical Chemistry C 2013, 117, 10552–10557, 10.1021/jp401939x

1429 Surface defects and their impact on the electronic structure of Mo-doped CaO films: an STM and DFT study Y. Cui, X. Shao, S. Prada, L. Giordano, G. Pacchioni, H. J. Freund, N. Nilius Physical Chemistry Chemical Physics 2014, 16, 12764– 10.1039/C4CP01565G

1428 Nature of active sites in Ni2P hydrotreating catalysts as probed by iron substitution H. Zhao, S. T. Oyama, H. J. Freund, R. Włodarczyk, M. Sierka Applied Catalysis B: Environmental 2014, 164, 204–216, 10.1016/j.apcatb.2014.09.010

1426 How and Why Do Cluster Size, Charge State, and Ligands Affect the Course of Metal-Mediated Gas-Phase Activation of Methane? H. Schwarz Israel Journal of Chemistry 2014, 54, 1413–1431, 10.1002/ijch.201300134

1425 Numerische Simulation komplexer Geometrien mit detaillierten heterogenen Reaktionsmechanismen G. Chemie Ingenieur Technik 2014, 86, 1623–1624, 10.1002/cite.201450031

1424 Detailed numerical simulations of catalytic fixed-bed reactors: Heterogeneous dry reforming of methane G. D. Wehinger, T. Eppinger, M. Kraume Chemical Engineering Science 2014, 122, 197–209, 10.1016/j.ces.2014.09.007

1419 Oxygen activation on oxide surfaces: A perspective at the atomic level H. J. Freund Catalysis Today 2014, 10.1016/j.cattod.2014.05.037

1418 Luminescence Properties of Nitrogen-Doped ZnO F. Stavale, L. Pascua, N. Nilius, H. J. Freund The Journal of Physical Chemistry C 2014, 118, 13693–13696, 10.1021/jp5035536

1406 On divorcing isomers, dissecting reactivity, and resolving mechanisms of propane C—H and aryl C—X (X = halogen) bond activations mediated by a ligated copper(III) oxo complex N. J. Rijs, T. Weiske, M. Schlangen, H. Schwarz Chemical Physics Letters 2014, 608, 408–424, 10.1016/j.cplett.2014.05.005

1405 Adsorption of thioether molecules on an alumina thin film Y. Pan, N. Nilius, W. D. Schneider, H. J. Freund Surface Science 2014, 628, 111–115, 10.1016/j.susc.2014.05.021

1399 Thermal Ethane Activation by Bare [V2O5]+ and [Nb2O5]+ Cluster Cations: on the Origin of Their Different Reactivities X. N. Wu, S. Y. Tang, H. T. Zhao, T. Weiske, M. Schlangen, H. Schwarz Chemistry - A European Journal 2014, 20, 6672–6677, 10.1002/chem.201402055

1398 High performance (VOx)n–(TiOx)m/SBA-15 catalysts for the oxidative dehydrogenation of propane C. Carrero, M. Kauer, A. Dinse, T. Wolfram, N. Hamilton, A. Trunschke, R. Schlögl, R. Schomäcker Catalysis Science & Technology 2014, 4, 786– 10.1039/c3cy00625e

1397 Oxidative coupling of methane—A complex surface/gas phase mechanism with strong impact on the reaction engineering B. Beck, V. Fleischer, S. Arndt, M. G. Hevia, A. Urakawa, P. Hugo, R. Schomäcker Catalysis Today 2014, 228, 212–218, 10.1016/j.cattod.2013.11.059

1391 Fluidic Effects on Kinetic Parameter Estimation in Lab-scale Catalysis Testing - A Critical Evaluation Based on Computational Fluid Dynamics G. D. Wehinger, T. Eppinger, M. Kraume Chemical Engineering Science 2014, 111, 220–230, 10.1016/j.ces.2014.02.025

1386 Copper-Catalyzed Intermolecular Amidation and Imidation of Unactivated Alkanes B. L. Tran, B. Li, M. Driess, J. F. Hartwig Journal of the American Chemical Society 2014, 136, 2555–2563, 10.1021/ja411912p

1385 Facile Access to Mono- and Dinuclear Heteroleptic N-Heterocyclic Silylene Copper Complexes G. Tan, B. Blom, D. Gallego, M. Driess Organometallics 2014, 33, 363–369, 10.1021/om4011033

1380 Dimensionally Stable Ru/Ir/TiO -Anodes with Tailored Mesoporosity for Efficient Electrochemical Chlorine Evolution N. Menzel, E. Ortel, K. Mette, R. Kraehnert, P. Strasser ACS Catalysis 2013, 3, 1324–1333, 10.1021/cs4000238

1379 Micelle-Templated Oxides and Carbonates of Zinc, Cobalt, and Aluminum and a Generalized Strategy for Their Synthesis B. Eckhardt, E. Ortel, D. Bernsmeier, J. Polte, P. Strasser, U. Vainio, F. Emmerling, R. Kraehnert Chemistry of Materials 2013, 25, 2749–2758, 10.1021/cm400535d

1378 Size-Controlled Synthesis of Colloidal Silver Nanoparticles Based on Mechanistic Understanding M. Wuithschick, B. Paul, R. Bienert, A. Sarfraz, U. Vainio, M. Sztucki, R. Kraehnert, P. Strasser, K. Rademann, F. Emmerling, J. Polte Chemistry of Materials 2013, 25, 4679–4689, 10.1021/cm401851g

1377 Electrocatalytic Oxygen Evolution Reaction on Iridium Oxide Model Film Catalysts: Influence of Oxide Type and Catalyst Substrate Interactions T. Reier, I. Weidinger, P. Hildebrandt, R. Kraehnert, P. Strasser ECS Transaction ECS Transactions 2013, 58, 39–51, 10.1149/05802.0039ecst

1371 Polymeric Carbon Nitride/Mesoporous Silica Composites as Catalyst Support for Au and Pt Nanoparticles P. Xiao, Y. Zhao, T. Wang, Y. Zhan, H. Wang, J. Li, A. Thomas, J. Zhu Chemistry - A European Journal 2014, 20, 2872–2878, 10.1002/chem.201303741

1370 A Sustainable Template for Mesoporous Zeolite Synthesis R. J. White, A. Fischer, C. Goebel, A. Thomas Journal of the American Chemical Society 2014, 136, 2715–2718, 10.1021/ja411586h

1368 Two-step synthesis of Fe2O3 and Co3O4 nanoparticles: towards a general method for synthesizing nanocrystalline metal oxides with high surface area and thermal stability J. Zhu, X. Ouyang, M. Y. Lee, R. C. Davis, S. L. Scott, A. Fischer, A. Thomas RSC Advances 2012, 2, 121– 10.1039/c1ra00552a

1357 Methane Coupling over Magnesium Oxide: How Doping Can Work P. Schwach, M. G. Willinger, A. Trunschke, R. Schlögl Angewandte Chemie International Edition 2013, 52, 11381–11384, 10.1002/anie.201305470

1348 Similarity recognition of molecular structures by optimal atomic matching and rotational superposition B. Helmich, M. Sierka Journal of Computational Chemistry 2012, 33, 134–140, 10.1002/jcc.21925

1347 Die atomare Struktur eines metallgestützten glasartigen dünnen Silikafilms L. Lichtenstein, C. Büchner, B. Yang, S. Shaikhutdinov, M. Heyde, M. Sierka, R. Włodarczyk, J. Sauer, H. J. Freund Angewandte Chemie 2012, 124, 416–420, 10.1002/ange.201107097

1346 The Atomic Structure of a Metal-Supported Vitreous Thin Silica Film L. Lichtenstein, C. Büchner, B. Yang, S. Shaikhutdinov, M. Heyde, M. Sierka, R. Włodarczyk, J. Sauer, H. J. Freund Angewandte Chemie International Edition 2012, 51, 404–407, 10.1002/anie.201107097

1345 Modellierung von Zeolithen durch zweidimensionale Aluminosilicatfilme auf Metallunterlagen J. A. Boscoboinik, X. Yu, B. Yang, F. D. Fischer, R. Włodarczyk, M. Sierka, S. Shaikhutdinov, J. Sauer, H. J. Freund Angewandte Chemie 2012, 124, 6107–6111, 10.1002/ange.201201319

1344 Modeling Zeolites with Metal-Supported Two-Dimensional Aluminosilicate Films J. A. Boscoboinik, X. Yu, B. Yang, F. D. Fischer, R. Włodarczyk, M. Sierka, S. Shaikhutdinov, J. Sauer, H. J. Freund Angewandte Chemie International Edition 2012, 51, 6005–6008, 10.1002/anie.201201319

1343 Thin silica films on Ru(0001): monolayer, bilayer and three-dimensional networks of [SiO4] tetrahedra B. Yang, W. E. Kaden, X. Yu, J. A. Boscoboinik, Y. Martynova, L. Lichtenstein, M. Heyde, M. Sterrer, R. Włodarczyk, M. Sierka, J. Sauer, S. Shaikhutdinov, H. J. Freund Physical Chemistry Chemical Physics 2012, 14, 11344–11351, 10.1039/C2CP41355H

1341 Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of Mg_{M}O_{x} S. Bhattacharya, S. V. Levchenko, L. M. Ghiringhelli, M. Scheffler Physical Review Letters 2013, 111, 135501–5, 10.1103/PhysRevLett.111.135501

1332 Systematic approaches for model derivation for optimization purposes E. Esche, D. Müller, R. Kraus, G. Wozny Chemical Engineering Science 2013, 10.1016/j.ces.2013.11.041

1317 Characterisation of paramagnetic Mo impurities on MgO(100) single-crystalline films grown on Mo(100) A. Gonchar, T. Risse Molecular Physics 2013, 111, 2708–2716, 10.1080/00268976.2013.811305

1307 Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes G. Piccini, J. Sauer Journal of Chemical Theory and Computation 2013, 9, 5038–5045, 10.1021/ct4005504

1306 Adsorption and Diffusion of Fructose in Zeolite HZSM-5: Selection of Models and Methods for Computational Studies L. Cheng, L. A. Curtiss, R. S. Assary, J. Greeley, T. Kerber, J. Sauer The Journal of Physical Chemistry C 2011, 115, 21785–21790, 10.1021/jp2062018

1305 Interaction Between Gold Atoms and Thio-Aryl Ligands on the Au(111) Surface S. Tosoni, A. D. Boese, J. Sauer The Journal of Physical Chemistry C 2011, 115, 24871–24879, 10.1021/jp2083538

1304 Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks: The Effect of Lateral Interactions for Methane/CPO-27-Mg K. Sillar, J. Sauer Journal of the American Chemical Society 2012, 134, 18354–18365, 10.1021/ja307076t

1303 Accurate adsorption energies of small molecules on oxide surfaces: CO–MgO(001) A. D. Boese, J. Sauer Physical Chemistry Chemical Physics 2013, 15, 16481– 10.1039/C3CP52321G

1302 Parameter optimization for the oxidative coupling of methane in a fixed bed reactor by combination of response surface methodology and computational fluid dynamics T. Eppinger, G. Wehinger, M. Kraume Chemical Engineering Research and Design 2013, 10.1016/j.cherd.2013.12.017

1301 Numerische Untersuchung von Schüttungen sphärischer und nichtsphärischer Füllkörper mithilfe von DEM und CFD T. Eppinger, G. Wehinger, N. Jurtz, M. Kraume Chemie Ingenieur Technik 2013, 85, 1376–1377, 10.1002/cite.201250708

1300 Anforderungen an eine OCM-Kinetik aus ingenieurstechnischer Sicht G. Chemie Ingenieur Technik 2013, 85, 1381–1381, 10.1002/cite.201250590

1296 Investigations in the phase system Li–MgO–Y–Zr with respect to defect forming and catalytic performance A. Berthold, R. Mitdank, U. Simon, S. Arndt, H. Schubert Journal of Physics and Chemistry of Solids 2013, 74, 997–1006, 10.1016/j.jpcs.2013.02.020

1290 Syntheses, Spectroelectrochemical Studies, and Molecular and Electronic Structures of Ferrocenyl Ene-diynes K. B. Vincent, Q. Zeng, M. Parthey, D. S. Yufit, J. A. K. Howard, F. Hartl, M. Kaupp, P. J. Low Organometallics 2013, 32, 6022–6032, 10.1021/om400535y

1282 Terminal Oxo and Imido Transition-Metal Complexes of Groups 9-11 K. Ray, F. Heims, F. F. Pfaff European Journal of Inorganic Chemistry 2013, 2013, 3784–3807, 10.1002/ejic.201300223

1280 A High-Valent Heterobimetallic [Cu (μ-O) Ni ] Core with Nucleophilic Oxo Groups S. Kundu, F. F. Pfaff, E. Miceli, I. Zaharieva, C. Herwig, S. Yao, E. R. Farquhar, U. Kuhlmann, E. Bill, P. Hildebrandt, H. Dau, M. Driess, C. Limberg, K. Ray Angewandte Chemie 2013, 125, 5732–5736, 10.1002/ange.201300861

1279 Redox Non-Innocence of a N-Heterocyclic Nitrenium Cation Bound to a Nickel–Cyclam Core F. Heims, F. F. Pfaff, S. L. Abram, E. R. Farquhar, M. Bruschi, C. Greco, K. Ray Journal of the American Chemical Society 2014, 136, 582–585, 10.1021/ja4099559

1272 Concurrent Reactor Engineering, Separation Enhancement and Process Intensification; Comprehensive Unicat Approach for Oxidative Coupling f Methane (OCM) H. R. Godini, S. Jaso, W. Martini, S. Stünkel, D. Salerno, S. Nghiem Xuan, S. Song, S. Sadjadi, H. Trivedi, H. Arellano-Garcia, G. Wozny Technical Transactions 2012, 5, 63–74,

1271 Performance Analysis of a Porous Packed Bed Membrane Reactor for Oxidative Coupling of Methane: Structural and Operational Characteristics H. R. Godini, A. Gili, O. Görke, U. Simon, K. Hou, G. Wozny Energy & Fuels 2013, 28, 877–890, 10.1021/ef402041b

1270 Design and demonstration of an experimental membrane reactor set-up for oxidative coupling of methane H. R. Godini, H. Trivedi, A. G. de Villasante, O. Görke, S. Jašo, U. Simon, A. Berthold, W. Witt, G. Wozny Chemical Engineering Research and Design 2013, 91, 2671–2681, 10.1016/j.cherd.2013.05.025

1269 Experimental and model-based analysis of membrane reactor performance for methane oxidative coupling: Effect of radial heat and mass transfer H. R. Godini, S. Xiao, M. Kim, N. Holst, S. Jašo, O. Görke, J. Steinbach, G. Wozny Journal of Industrial and Engineering Chemistry 2014, 20, 1993–2002, 10.1016/j.jiec.2013.09.022

1268 Dual-membrane reactor for methane oxidative coupling and dry methane reforming: Reactor integration and process intensification H. R. Godini, S. Xiao, M. Kim, O. Görke, S. Song, G. Wozny Chemical Engineering and Processing: Process Intensification 2013, 74, 153–164, 10.1016/j.cep.2013.09.007

1267 Oxidative Coupling of Methane: a new process concept for the improvement of the downstream processing by using adsorption S. Nghiem Xuan, H. Arellano-Garcia, G. Wozny, T. K. Tran Technical Transaction 2012, 109, 233–242,

1259 A Fresh Look at an Old Nano-Technology: Catalysis H. J. Freund, N. Nilius, T. Risse, S. Schauermann Physical Chemistry Chemical Physics 2014, 10.1039/C3CP55231D

1248 Support material variation for the MnxOy-Na2WO4/SiO2 catalyst M. Yildiz, U. Simon, T. Otremba, Y. Aksu, K. Kailasam, A. Thomas, R. Schomäcker, S. Arndt Catalysis Today 2014, 228, 5–14, 10.1016/j.cattod.2013.12.024

1226 Charge competition with oxygen molecules determines the growth of gold particles on doped CaO films Y. Cui, K. Huang, N. Nilius, H. J. Freund Faraday Discussions 2013, 162, 153– 10.1039/C3FD20130A

1225 CO oxidation over ZnO films on Pt(111) at near-atmospheric pressures Y. Martynova, B. H. Liu, M. E. McBriarty, I. M. N. Groot, M. J. Bedzyk, S. Shaikhutdinov, H. J. Freund Journal of Catalysis 2013, 301, 227–232, 10.1016/j.jcat.2013.02.018

1224 Towards Realistic Surface Science Models of Heterogeneous Catalysts: Influence of Support Hydroxylation and Catalyst Preparation Method M. Sterrer, H. J. Freund Catalysis Letters 2013, 143, 375–385, 10.1007/s10562-013-0987-5

1222 STM Luminescence Spectroscopy of Intrinsic Defects in ZnO(0001̅) Thin Films F. Stavale, N. Nilius, H. J. Freund J. Phys. Chem. Lett. The Journal of Physical Chemistry Letters 2013, 4, 3972–3976, 10.1021/jz401823c

1219 Preparation of Pd–MgO model catalysts by deposition of Pd from aqueous precursor solutions onto Ag(001)-supported MgO(001) thin films F. Ringleb, M. Sterrer, H. J. Freund Applied Catalysis A: General 2013, 10.1016/j.apcata.2013.05.031

1218 CO Oxidation on Metal-Supported Ultrathin Oxide Films: What Makes Them Active? Y. Martynova, S. Shaikhutdinov, H. J. Freund ChemCatChem 2013, 5, 2162–2166, 10.1002/cctc.201300212

1217 Bindung, Aktivierung und Dissoziation von Sauerstoff an dotierten Oxiden Y. Cui, X. Shao, M. Baldofski, J. Sauer, N. Nilius, H. J. Freund Angewandte Chemie 2013, 125, 11595–11598, 10.1002/ange.201305119

1213 Adsorption, Activation, and Dissociation of Oxygen on Doped Oxides Y. Cui, X. Shao, M. Baldofski, J. Sauer, N. Nilius, H. J. Freund Angewandte Chemie International Edition 2013, 52, 11385–11387, 10.1002/anie.201305119

1212 Well-Ordered Transition Metal Oxide Layers in Model Catalysis – A Series of Case Studies H. Kuhlenbeck, S. Shaikhutdinov, H. J. Freund Chemical Reviews 2013, 113, 3986–4034, 10.1021/cr300312n

1211 Hydroxylation of Metal-Supported Sheet-Like Silica Films B. Yang, E. Emmez, W. E. Kaden, X. Yu, J. A. Boscoboinik, M. Sterrer, S. Shaikhutdinov, H. J. Freund The Journal of Physical Chemistry C 2013, 117, 8336–8344, 10.1021/jp401935u

1205 Patterned Defect Structures Predicted for Graphene Are Observed on Single-Layer Silica Films B. Yang, J. A. Boscoboinik, X. Yu, S. Shaikhutdinov, H. J. Freund Nano Letters 2013, 13, 4422–4427, 10.1021/nl402264k

1204 A portable quartz micro balance for physical vapor deposition techniques S. Stuckenholz, C. Büchner, G. Thielsch, M. Heyde, H. J. Freund Review of Scientific Instruments 2013, 84, 85118– 10.1063/1.4819030

1203 Model studies on heterogeneous catalysts at the atomic scale: From supported metal particles to two-dimensional zeolites H. J. Freund, M. Heyde, N. Nilius, S. Schauermann, S. Shaikhutdinov, M. Sterrer Journal of Catalysis 2013, 308, 154–167, 10.1016/j.jcat.2013.06.007

1202 Electron quantization in arbitrarily shaped gold islands on MgO thin films C. Stiehler, Y. Pan, W. D. Schneider, P. Koskinen, H. Häkkinen, N. Nilius, H. J. Freund Physical Review Letters 2013, 88, 115415–115415, 10.1103/PhysRevB.88.115415

1201 Controlling the charge state of single Mo dopants in a CaO film Y. Cui, N. Nilius, H. J. Freund, S. Prada, L. Giordano, G. Pacchioni Physical Review Letters 2013, 88, 205421–205425, 10.1103/PhysRevB.88.205421

1198 Titration of Ce3+ Ions in the CeO2(111) Surface by Au Adatoms Y. Pan, N. Nilius, H. J. Freund, J. Paier, C. Penschke, J. Sauer Physical Review Letters 2013, 111, 206101–206105, 10.1103/PhysRevLett.111.206101

1196 Gold Adsorption on CeO Thin Films Grown on Ru(0001) Y. Pan, Y. Cui, C. Stiehler, N. Nilius, H. J. Freund The Journal of Physical Chemistry C 2013, 117, 21879–21885, 10.1021/jp407605m

1192 Exploring the Structure of Paramagnetic Centers in SBA-15 Supported Vanadia Catalysts with Pulsed One- and Two-Dimensional Electron Paramagnetic Resonance (EPR) and Electron Nuclear Double Resonance (ENDOR) A. Dinse, T. Wolfram, C. Carrero, R. Schlögl, R. Schomäcker, K. P. Dinse The Journal of Physical Chemistry C 2013, 117, 16921–16932, 10.1021/jp4042342

1191 Anomalous reactivity of supported V2O5 nanoparticles for propane oxidative dehydrogenation: influence of the vanadium oxide precursor C. A. Carrero, C. J. Keturakis, A. Orrego, R. Schomäcker, I. E. Wachs Dalton Transactions 2013, 42, 12644–12653, 10.1039/c3dt50611h

1182 Optimal Operation of a Membrane Reactor Network E. Esche, H. Arellano-Garcia, L. T. Biegler, G. Wozny Computer Aided Chemical Engineering 2012, 31, 1321–1325, 10.1016/B978-0-444-59506-5.50095-X

1178 Optimal operation of a membrane reactor network E. Esche, H. Arellano-Garcia, L. T. Biegler AIChE Journal 2014, 1, 170–180, 10.1002/aic.14252

1173 Interaction of CO with Electron-Rich Defects on MgO(100) S. Sicolo, J. Sauer The Journal of Physical Chemistry C 2013, 117, 8365–8373, 10.1021/jp402546k

1172 Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment J. Paier, C. Penschke, J. Sauer Chemical Reviews 2013, 113, 3949–3985, 10.1021/cr3004949

1142 Charge Separation Promoted Activation of Molecular Oxygen by Neutral Gold Clusters A. P. Woodham, G. Meijer, A. Fielicke Journal of the American Chemical Society 2013, 135, 1727–1730, 10.1021/ja312223t

1141 Not so loosely bound rare gas atoms: finite-temperature vibrational fingerprints of neutral gold-cluster complexes L. M. Ghiringhelli, P. Gruene, J. T. Lyon, D. M. Rayner, G. Meijer, A. Fielicke, M. Scheffler New Journal of Physics 2013, 15, 83003– 10.1088/1367-2630/15/8/083003

1134 Energy, Equipment and Dost Savings by Using a Membrane Unit in an Amine-Based Absorption Process for CO2 Removal S. Song, E. Esche, S. Stünkel, T. Brinkmann, J. Wind, S. Shishatskiy, G. Wozny Chemical Engineering and Technology 2013, 85, 1221–1227, 10.1002/cite.201200242

1098 Einfache und doppelte N-H-Aktivierung in NH3 durch [Al2O3].+ : Erzeugung des Aminylradikals und von Nitren bei Raumtemperatur R. Kretschmer, Z. C. Wang, M. Schlangen, H. Schwarz Angewandte Chemie 2013, 125, 9691–9695, 10.1002/ange.201302506

1097 Single and Double N-H Bond Activation of Ammonia by [Al2O3 ].+ : Room Temperature Formation of the Aminyl Radical and Nitrene R. Kretschmer, Z. C. Wang, M. Schlangen, H. Schwarz Angewandte Chemie International Edition 2013, 52, 9513–9517, 10.1002/anie.201302506

1096 Thermal Methane Activation by a Binary V-Nb Transition-Metal Oxide Cluster Cation: A Further Example for the Crucial Role of Oxygen-Centered Radicals Z. C. Wang, J. W. Liu, M. Schlangen, T. Weiske, D. Schröder, J. Sauer, H. Schwarz Chemistry - A European Journal 2013, 19, 11496–11501, 10.1002/chem.201302133

1094 Particle shape optimization by changing from an isotropic to an anisotropic nanostructure: preparation of highly active and stable supported Pt catalysts in microemulsions R. Y. Parapat, M. Wijaya, M. Schwarze, S. Selve, M. Willinger, R. Schomäcker Nanoscale 2013, 5, 796–805, 10.1039/c2nr32122j

1077 Parallelisiertes System zum Screening und zur Charakterisierung von Biokatalysatoren E. Lyagin, A. Drews, M. Kraume GIT Labor-Fachzeitschrift 2013, 5, 322–324,

1050 Au_N clusters (N=1--6) supported on MgO(100) surfaces: Effect of exact exchange and dispersion interactions on adhesion energies L. O. Paz-Borbon, G. Barcaro, A. Fortunelli, S. Levchenko Physical Review B 2012, 85, 155409–155420, 10.1103/PhysRevB.85.155409

1035 Crossover from two- to three-dimensional gold particle shapes on CaO films of different thicknesses X. Shao, N. Nilius, H. J. Freund Physical Review B 2012, 85, 115444–115444, 10.1103/PhysRevB.85.115444

1016 Structure and Chemistry of the Heteronuclear Oxo-Cluster [VPO4].+: A Model System for the Gas-Phase Oxidation of Small Hydrocarbons H. Schwarz, N. Dietls, T. Wende, K. Chen, L. Jiang, M. Schlangen, X. Zhao, K. R. Asmis Journal of the American Chemical Society 2013, 135, 3711–3721, 10.1021/ja400198y

1004 Lithium-molybdate nanostructures grown on the Mo(001) surface F. Stavale, N. Nilius, H. J. Freund Surface Science 2013, 609, 78–84, 10.1016/j.susc.2012.11.007

1003 First experimental proof for aberration correction in XPEEM: Resolution, transmission enhancement, and limitation by space charge effects T. Schmidt, A. Sala, H. Marchetto, E. Umbach, H. J. Freund Ultramicroscopy 2012, 126, 23–32, 10.1016/j.ultramic.2012.11.004

1000 From embedded nanoislands to thin films: Topographic and optical properties of europium oxide on MgO(001) films F. Stavale, L. Pascua, N. Nilius, H. J. Freund Physical Review B 2012, 86, 85448–85448, 10.1103/PhysRevB.86.085448

999 Growth of Two-Dimensional Lithium Islands on CaO(001) Thin Films X. Shao, Y. Cui, W. D. Schneider, N. Nillius, H. J. Freund Journal of Physical Chemistry C 2012, 116, 17980–17984, 10.1021/jp306328c

998 Probing the luminescence of single Eu2O3 nano-islands on MgO(001) with scanning tunneling microscopy F. Stavale, N. Nilius, H. J. Freund Applied Physics Letters 2012, 101, 13109–13109, 10.1063/1.4731638

997 Donor Characteristics of Transition-Metal-Doped Oxides: Cr-Doped MgO versus Mo-Doped CaO F. Stavale, X. Shao, N. Nilius, H. J. Freund, S. Prada, L. Giordano, G. Paccioni Journal of the American Chemical Society 2012, 134, 11380–11383, 10.1021/ja304497n

995 Defects and inhomogeneities in Fe3O4(111) thin film growth on Pt(111) A. Sala, H. Marchetto, Z. H. Qin, S. Shaikhutdinov, T. Schmidt, H. J. Freund Physical Review B 2011, 86, 155430–155430, 10.1103/PhysRevB.86.155430

994 Li/Mo Codoping of CaO Films: A Means to Tailor the Equilibrium Shape of Au Deposits X. Shao, N. Nilius, H. J. Freund Journal of the American Society 2012, 134, 2532–2534, 10.1021/ja211396t

982 Nonheme oxoiron( IV ) complexes of pentadentate N5 ligands: spectroscopy, electrochemistry, and oxidative reactivity D. Wang, K. Ray, M. J. Collins, E. R. Farquhar, J. R. Frisch, L. Gomez, T. A. Jackson, M. Kerscher, A. Waleska, P. Comba, M. Costas, L. Que, Jr. Chemical Science 2013, 4, 282–291, 10.1039/C2SC21318D

979 O-O Bond Formation Mediated by a Hexanuclear Iron Complex Supported on a Stannoxane Core S. Kundu, E. Matito, S. Walleck, F. F. Pfaff, F. Heims, B. Rabay, J. M. Luis, A. Company, B. Braun, T. Glaser, K. Ray Chemistry - A European Journal 2012, 10, 2787–2791, 10.1002/chem.201102326

978 Spectroscopic capture and reactivity of S = 1/2 nickel(III)–oxygen intermediates in the reaction of a NiII-salt with mCPBA F. F. Pfaff, F. Heims, S. Kundu, S. Mebs, K. Ray Chemical Communications 2012, 48, 3730–3732, 10.1039/C2CC30716B

977 The biology and chemistry of high-valent iron-oxo and iron-nitrido complexes J. Hohenberger, K. Ray, K. Meyer Nature Communications 2012, 3, 720–733, 10.1038/ncomms1718

976 Synthesis and Spectroscopic Characterisation of a Heterodinuclear Iron(III)-Copper(II) Complex Based on an Asymmetric Dinucleating Ligand System F. Heims, V. Mereacre, A. Ciancetta, S. Mebs, A. K. Powell, C. Greco, K. Ray European Journal of Inorganic Chemistry 2012, 29, 4565–4569, 10.1002/ejic.201200156

975 Metal-oxo-mediated O-O bond formation reactions in chemistry and biology S. Kundu, M. Schwalbe, K. Ray Bioinorganic Reaction Mechanisms 2012, 8, 41–57, 10.1515/irm-2012-0004

974 Lewis-acid Trapping of an Elusive Copper-Tosylnitrene Intermediate Using Scandium Triflate S. Kundu, E. Miceli, E. Farquhar, F. F. Pfaff, U. Kuhlmann, P. Hildebrandt, B. Braun, C. Greco, K. Ray Journal of the American Chemical Society 2012, 134, 14710–14713, 10.1021/ja306674h

969 Ultrathin Oxide Films on Metal Supports: Structure-Reactivity Relations S. Shaikhutdinov, H. J. Freund Annual Review of Physical Chemistry 2012, 63, 619–633, 10.1146/annurev-physchem-032511-143737

965 Cathodoluminescence of near-surface centres in Cr-doped MgO(001) thin films probed by scanning tunnelling microscopy F. Stavale, N. Nilius, H. J. Freund New Journal of Physics 2012, 14, 33006–33006, 10.1088/1367-2630/14/3/033006

962 Oxide Films as Catalytic Materials and Mofels of Real Catalysts H. J. Freund Oxide Ultrathin Films: Science and Technology Gianfranco Pacchioni, Sergio Valeri Wiley-VCH Verlag Weinheim 2011, 145–179,

961 Growth and Morphology of Calcium-Oxide Films Grown on Mo(001) X. Shao, P. Myrach, N. Nilius, H. J. Freund Journal of Physical Chemistry C 2011, 115, 8784–8789, 10.1021/jp201852x

960 Scanning tunneling microscopy evidence for the Mars-van Krevelen type mechanism of low temperature CO oxidation on an FeO(1 1 1) film on Pt(1 1 1) M. Lewandowski, I. M. N. Groot, S. Shaikhutdinov, H. J. Freund Catalysis Today 2012, 181, 52–55, 10.1016/j.cattod.2011.08.033

958 Die CO-Oxidation als Modellreaktion für heterogene Prozesse H. J. Freund, G. Meijer, M. Scheffler, R. Schlögl, M. Wolf Angewandte Chemie 2011, 50, 10242–10275, 10.1002/ange.201101378

950 Copper(I) Siloxides – Aggregated solid state structures, Cu-Cu interactions and dynamic solution behavior F. Schax, C. Limberg, C. Mügge European Journal of Inorganic Chemistry 2012, 2012, 4661–4668, 10.1002/ejic.201200294

948 Temperature-controlled activity of lipase B from Candida antarctica after immobilization within p-NIPAM microgel particles K. Gawlitza, C. Wu, R. Georgieva, D. Wang, M. Ansorge-Schumacher, R. von Klitzing Physical Chemistry Chemical Physics 2012, 226, 749–759, 10.1524/zpch.2012.0271

947 Efficient chemo-enzymatic epoxidation using silcoat-Novozym®435: Characterising the multiphase system S. Bhattacharya, A. Drews, E. Lyagin, M. Kraume, M. Ansorge-Schumacher Chemical Engineering and Technology 2012, 1448–1455, 10.1002/ceat.201100640

945 Radical detection in harsh environments by means of laserinduced fluorescence using a single bidirectional optical fiber H. Schwarz, R. Schlögl, R. Horn Applied Physics B 2012, 109, 19–26, 10.1007/s00340-012-5172-9

944 Resolving kinetics and dynamics of a catalytic reaction inside a fixed bed reactor by combined kinetic and spectroscopic profiling M. Geske, O. Korup, R. Horn Catalysis Science and Technology 2013, 3, 169–175, 10.1039/c2cy20489d

943 Catalytic partial oxidation of methane on platinum investigated by spatial reactor profiles, spatially resolved spectroscopy, and microkinetic modeling O. Korup, C. F. Goldsmith, G. Weinberg, M. Geske, T. Kandemir, R. Schlögl, R. Horn Journal of Catalysis 2013, 297, 1–16, 10.1016/j.jcat.2012.08.022

936 Activation of Oxygen on MgO: O2.- Radical Ion Formation on Thin, Metal-Supported MgO(001) Films A. Gonchar, T. Risse, H. J. Freund, L. Giordano, C. diValentin, G. Pacchioni Angewandte Chemie International Edition 2012, 50, 2635–2638, 10.1002/anie.201005729

935 C-N coupling in the gas-phase reactions of ammonia and [M(CH)]+ (M = Ni, Pd, Pt): a combined experimental/computational exercise H. Schwarz, R. Kretschmer, M. Schlangen Dalton Transactions 2013, 42, 4153–4162, 10.1039/c3dt32596b

913 Gas-Phase Reactions of Cationic Vanadium-Phosphorus Oxide Clusters with C2Hx (x = 4, 6): A DFT-Based Analysis of Reactivity Patterns N. Dietl, X. Zhang, C. van der Linde, M. K. Beyer, M. Schlangen Chemistry - A European Journal 2013, 19, 3017–3028, 10.1002/chem.201203050

904 Multikriterielle Aspekte der Modularisierung bei der Planung verfahrenstechnischer Anlagen L. Hady, G. Wozny Chemie Ingenieur Technik 2012, 84, 597–614, 10.1002/cite.201100175

900 Investigation on membrane-assisted CO2 removal process for oxidative coupling of methane in mini-plant scale S. Song, S. Stünkel, H. R. Godini, X. N. Son, G. Wozny, J. Yuan Czasopismo Techniczne Mechanika 2012, 109, 223–232,

899 New triblock copolymer templates, PEO-PB-PEO, for the synthesis of Titania films with controlled mesopore size, wall thickness, and bimodal porosity E. Ortel, A. Fischer, L. Chuenchom, J. Polte, F. Emerling, B. Smarsly, R. Kraehnert Small 2012, 8, 298–309, 10.1002/smll.201101520

898 Electrocatalysis using porous nanostructured materials N. Menzel, E. Ortel, R. Kraehnert, P. Strasser ChemPhysChem 2012, 13, 1385–1394, 10.1002/cphc.201100984

897 Micelle-templated Mesoporous Films of Magnesium Carbonate and Magnesium Oxide B. Eckhardt, E. Ortel, J. Polte, D. Bernsmeier, O. Goerke, P. Strasser, R. Kraehnert Advanced Materials 2012, 24, 3115–3119, 10.1002/adma.201104984

896 Recent progress in soft-templating of porous carbon materials L. Chuenchom, R. Kraehnert, B. Smarsly Soft Matter 2012, 8, 10801–10812, 10.1039/C2SM07448F

895 Supported Mesoporous and Hierarchical Porous Pd/TiO 2 Catalytic Coatings with Controlled Particle Size and Pore Structure E. Ortel, S. Sokolov, C. Zielke, Iver Lauermann, Soeren Selve, K. Weh, B. Paul, J. Polte, R. Kraehnert Chemistry of Materials 2012, 24, 3828–3838, 10.1021/cm301081w

890 Experimental investigation of fluidized-bed reactor performance for oxidative coupling of methane S. Jaso, S. Sadjadi, H. R. Godini, U. Simon, S. Arndt, O. Görke, A. Berthold, H. Arellano-Garcia, H. Schubert, R. Schomäcker, G. Wozny Journal of Natural Gas Chemistry 2012, 21, 534–543, 10.1016/S1003-9953(11)60402-7

889 Two-Dimensional Model for Oxidative Coupling of Methane in a Packed-Bed Membrane Reactor N. Holst, S. Jaso, H. R. Godini, S. Glöser, H. Arellano-Garcia, G. Wozny, J. Steinbach Chemical Engineering and Technology 2012, 35, 294–301, 10.1002/ceat.201100473

888 Methane Oxidative Coupling: Synthesis of Membrane Reactor Networks H. R. Godini, S. Jaso, H. Arellano-Garcia, M. Omidkhah, G. Wozny Industrial and Engineering Chemistry Research 2012, 51, 7747–7761, 10.1021/ie202877r

887 Energy, Equipment, and Cost Savings by Application of Membranes in Amine-Based Absorption-Desorption Processes for CO2 Removal S. Stünkel, E. Esche, S. Song, T. Brinkmann, J. Wind, S. Shishatskiy, G. Wozny Proceedings of 14th Aachener Membran Kolloquium 2012, 10 pages,

886 Oxidative Coupling of Methane: Process Design, Development and Operation in a Mini-Plant Scale S. Stünkel, H. Trivedi, H. R. Godini, S. Jaso, N. Holst, S. Arndt, J. Steinbach, R. Schomäcker Chemie Ingenieur Technik 2012, 84, 1989–1996, 10.1002/cite.201200052

885 Process Development in a Miniplant scale - A multilevel - multiscale PSE Approach for developing an improved Oxidative Coupling of Methane Process S. Stünkel, K. Bittig, H. R. Godini, S. Jaso, W. Martini, G. Wozny Computer Aided Chemical Engineering 2012, 31, 1692–1696, 10.1016/B978-0-444-59506-5.50169-3Digital Object Identifier

880 Two-Dimensional Modeling of a Packed-Bed Membrane Reactor for the Oxidative Coupling of Methane E. Esche, H. Arellano-Garcia, L. Biegler, G. Wozny Chemical Engineering Transactions 2012, 29, 1537–1542, 10.3303/CET1229257

879 Oxidative Coupling of Methane: Optimal Operating Policies for a Membrane Reactor Network E. Lenhart, E. Esche, H. Arellano-Garcia, L. Biegler Chemie Ingenieur Technik 2012, 84, 1980–1988, 10.1002/cite.201200073

861 Characterization and Quantification of Reduced Sites on Supported Vanadium Oxide Catalysts using High-Frequencey Electron Paramagnetic Resonance A. Dinse, C. Carrero, A. Ozarowski, R. Schomäcker, R. Schlögl, K. P. Dinse ChemCatChem 2012, 4, 641–652, 10.1002/cctc.201100412

858 Bis(silylenyl)- and Bis(germylenyl)-Substituted Ferrocenes: Synthesis, Structure, and Catalytic Applications of Bidentate Silicon(II)–Cobalt Complexes W. Wang, S. Inoue, S. Enthaler, M. Driess Angewandte Chemie International Edition 2012, 51, 6167–6171, 10.1002/anie.201202175

855 Effects of Ligands, Cluster Size, and Charge State in Gas-Phase Catalysis: A Happy Marriage of Experimental and Computational Studies H. Schwarz, M. Schlangen Catalysis Letters 2012, 142, 1265–1278, 10.1007/s10562-012-0892-3

854 Mechanistic Studies on the Gas-Phase Dehydrogenation of Alkanes at Cyclometalated Platinum Complexes H. Schwarz, B. Butschke Chemistry - A European Journal 2012, 18, 14055–14062, 10.1002/chem.201201652

850 Supported ZnO Catalysts for the Conversion of Alkanes: About the Metamorphosis of a heterogeneous Catalyst. S. Arndt, B. Uysal, A. Berthold, T. Otremba, Y. Aksu, M. Driess, R. Schomäcker Journal of Natural Gas Chemistry 2012, 21, 581–594, 10.1016/S1003-9953(11)60407-6

843 Gas-phase structures of neutral silicon clusters M. Haertelt, J. T. Lyon, P. Claes, J. de Haeck, P. Lievens, A. Fielicke The Journal of Chemical Physics 2012, 136, 64301– 10.1063/1.3682323

842 Structure determination of neutral MgO clusters - hexagonal nanotubes and cages M. Haertelt, A. Fielicke, G. Meijer, K. Kwapien, M. Sierka, J. Sauer Physical Chemistry Chemical Physics 2012, 14, 2849–2856, 10.1039/C2CP23432G

840 Activated Methane on Small Cationic Platinum Clusters D. J. Harding, C. Kerpal, G. Meijer, A. Fielicke Angewandte Chemie International Edition 2012, 51, 817–819, 10.1002/anie.201107042

823 Effect of ionic strength and type of ions on the structure of water swollen polyelectrolyte multilayers S. Dodoo, R. Steitz, A. Laschwesky, R. v. Klitzing Physical Chemistry Chemical Physics PCCP 2011, 13, 10318– 10.1039/C0CP01357A

820 Thermal Reactions of YAlO3+• with Methane: Increasing the Reactivity of Y2O3+• and the Selectivity of Al2O3+• by Doping H. Schwarz, J. B. Ma, Z. C. Wang, M. Schlangen, S. G. He Angewandte Chemie International Edition 2012, 51, 5991–5994, 10.1002/anie.201201698

819 A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+ O. Lakuntza, J. M. Matxain, F. Ruipérez, M. Besora, F. Maseras, J. M. Ugalde, M. Schlangen, H. Schwarz Physical Chemistry Chemical Physics 2012, 14, 9306–9310, 10.1039/c2cp23502a

815 Process development of an energy and cost efficient carbon capture process for the oxidative coupling of methane in a mini plant scale S. Stünkel, K. Bittig, G. Wozny Proceeding on 243rd ACS National Meeting and Exposition 2012, 534,

813 Thermal Hydrogen-Atom Transfer from Methane: The Role of Radicals and Spin States in Oxo-Cluster Chemistry H. Schwarz, N. Dietl, M. Schlangen Angewandte Chemie International Edition 2012, 51, 5544–5555, 10.1002/anie.201108363

812 Neutral Metal Atoms Acting as a Leaving Group in Gas-Phase SN2 Reactions: M(CH3)+ + NH3 -> CH3NH3+ + M (M = Zn, C, Hg) H. Schwarz, R. Kretschmer, M. Schlangen, M. Kaupp Organometallics 2012, 31, 3816–3824, 10.1021/om300116c

807 Mn-Na2WO4/SiO2 as Catalyst for the Oxidative Coupling of Methane. What is really known? S. Arndt, T. Otremba, U. Simon, M. Yildiz, H. Schubert, R. Schomäcker Applied Catalysis A: General 2012, 425, 53–61, 10.1016/j.apcata.2012.02.046

806 Direct Conversion of Methane into Formaldehyde Mediated by [Al2O3]•+ at Room Temperature H. Schwarz, Z. C. Wang, N. Dietl, R. Kretschmer, J. B. Ma, T. Weiske, M. Schlangen Angewandte Chemie International Edition 2012, 51, 3703–3707, 10.1002/anie.201200015

804 C-N and C-C Bond Formations in the Thermal Reactions of "Bare" Ni(NH2)+ with C2H4: Mechanistic Insight on the Metal-Mediated Hydroamination of an Unactivated Olefin H. Schwarz, R. Kretschmer, M. Schlangen Angewandte Chemie International Edition 2012, 51, 3483–3488, 10.1002/anie.201104433

793 Partition Coefficients of Itaconates in Aqueous-Micellar Solutions: Measurements and Predictions with COSMO-RS M. Schwarze, I. Volovych, S. Wille, L. Mukrushina, W. Arlt, R. Schomäcker Industrial and Engineering Chemistry Research 2012, 51, 1846–1852, 10.1021/ie2006565

790 Influence of the wall structure on the void fraction distribution in packed beds N. Zobel, T. Eppinger, F. Behrendt, M. Kraume Chemical Engineering Science 2012, 212–219, 10.1016/j.ces.2011.12.029

784 Li/MgO with Spin Sensors as Catalyst for the Oxidative Coupling of Methane U. Simon, S. Arndt, T. Otremba, T. Schlingmann, K. P. Dinse, R. Schomäcker, H. Schubert Catalysis Communications 2012, 18, 132–136, 10.1016/j.catcom.2011.11.021

783 Comparison of oxidizing agents for the oxidative coupling of methane over state-of-the-art catalysts K. Langfeld, B. Frank, V. E. Strempel, C. Berger-Karin, G. Weinberg, E. V. Kondratenko, R. Schomäcker Applied Catalysis A: General 2012, 417-418, 145–152, 10.1016/j.apcata.2011.12.035

781 "Rollover" cyclometalation - early history, recent developments, mechanistic insights and application aspects H. Schwarz, B. Butschke Chemical Science 2012, 3, 308–326, 10.1039/c1sc00651g

762 Oxygen-Tolerant [NiFe]-Hydrogenases: The Individual and Collective Importance of Supernumerary Cysteines at the Proximal Fe-S Cluster M. J. Lukey, M. M. Roessler, A. Parkin, R. M. Evans, R. A. Davies, O. Lenz, B. Friedrich, F. Sargent, F. A. Armstrong Journal of the American Chemical Society 2011, 133, 16881–16892, 10.1021/ja205393w

760 [NiFe] and [FeS] Cofactors in the Membrane-Bound Hydrogenase of Ralstonia eutropha Investigated by X-ray Absorption Spectroscopy: Insights into O2-Tolerant H2 Cleavage F. Johannes, S. Löscher, O. Sanganas, E. Siebert, I. Zebger, M. Stein, M. Ludwig, A. L. De Lacey, H. Dau, B. Friedrich, O. Lenz, M. Haumann Biochemistry 2011, 50, 5858–5869, 10.1021/bi200367u

716 Initial formation of positively charged gold on MgO(001) thin films: Identification by experiment and structural assignment by theory M. A. Brown, F. Ringleb, Y. Fujimori, M. Sterrer, H. J. Freund, G. Preda, G. Pacchioni Journal of Physical Chemistry C 2011, 115, 10114–10124, 10.1021/jp201254s

709 Electrochemical switchable protein-based optical device. S. Frasca, C. Richter, T. von Graberg, B. Smarsly, U. Wollenberger Engineering in Life Sciences 2011, 10, 10.1002/elsc.201100079

708 Can peroxygenase and microperoxidase substitute cytochrome P450 in biosensors. A. Yarman, L. Peng, Y. Wu, A. Bandodkar, N. Gajovic-Eichelmann, U. Wollenberger, M. Hofrichter, R. Ullrich, K. Scheibner, F. Scheller Bioanalytical Reviews 2011, 3, 67–94, 10.1007/s12566-011-0023-4

706 Cytochrome c/polyelectrolyte multilayers investigated by E-QCM-D: Effect of temperature on the assembly structure. C. Kepplinger, F. Lisdat, U. Wollenberger Langmuir 2011, 27, 8309–8315, 10.1021/la200860p

703 Phase-Behavior of Hyperbranched Polymer Solutions in Mixed Solvents T. Zeiner, S. Enders Chemical Engineering Science 2011, 66, 5244–5252, 10.1016/j.ces.2011.07.016

701 Calculation of the liquid-liquid equilibrium of aqueous solutions of hyperbranched polymers T. Zeiner, D. Browarzik, S. Enders Fluid Phase Equilibria 2009, 286, 127–133, 10.1016/j.fluid.2009.08.013

692 Bioelectrocatalysis by microperoxidase-11 in a multilayer architecture of chitosan embedded gold nanoparticles. A. Yarman, T. Nagel, N. Gajovic-Eichelmann, A. Fischer, U. Wollenberger, F. Scheller Electroanalysis 2011, 23, 611–613, 10.1002/elan.201000535

691 Bioelectrocatalytic properties of Agrocybe aegerita peroxygenase L. Peng, U. Wollenberger, M. Hofrichter, R. Ullrich, K. Scheibner, F. Scheller Electrochimica Acta 2010, 55, 7809–7813, 10.1016/j.electacta.2009.12.065

675 Hydrothermal formose reaction D. Kopetzki, M. Antoniett New Journal of Chemistry 2011, 35, 1787–1794, 10.1039/c1nj20191c

655 Mesoporous ferromagnetic MPt-Silica/Carbon (M=Fe, Co, Ni) composites as advanced bifunctional catalysts E. Kockrick, F. Schmidt, K. Gedrich, M. Rose, T. A. George, T. Freudenberg, R. Krähnert, R. Skomsky, D. J. Sellmyer, S. Kaskel Chemistry of Materials 2010, 22, 1624–1632, 10.1021/cm9016276

654 Mechanism of gold nano particle formation in the classical citrate synthesis method derived from coupled in-situ XANES and SAXS evaluation J. Polte, T. T. Ahner, F. Delißen, S. Sokolov, F. Emmerling, A. F. Thünemann, R. Krähnert Journal of the American Chemical Society 2010, 132, 1296–1301, 10.1021/ja906506j

653 Nucleation and Growth of Gold Nanoparticles Studied via in situ Small Angle X-ray Scattering at Millisecond Time Resolution J. Polte, R. Erler, A. F. Thünemann, S. Sokolov, T. T. Ahner, K. Rademann, F. Emmerling, R. Krähnert ACS Nano 2010, 4, 1076–1082, 10.1021/nn901499c

652 Influence of steel substrate roughness on morphology and mesostructure of TiO2 porous layers produced by template-assisted dip coating E. Ortel, S. Sokolov, R. Krähnert Microporous and Mesoporous Materials 2010, 127, 17–24, 10.1016/j.micromeso.2009.06.024

651 New insights of the nucleation and growth process of gold nanoparticles via in situ coupling of SAXS and XANES J. Polte, R. Krähnert, M. Radtke, U. Reinholz, H. Riesemeier, A. F. Thünemann, F. Emmerling Journal of Physics: Conference Series 2010, 247, 12051–12051, 10.1088/1742-6596/247/1/012051

650 Mechanistic Insights into Seeded Growth Processes of Gold Nanoparticles J. Polte, M. Herder, R. Erler, S. Rolf, A. Fischer, C. Würth, A. F. Thünemann, R. Krähnert, F. Emmerling ACS Nano 2010, 2463–2469, 10.1039/c0nr00541j

649 SAXS in combination with a free liquid jet for improved time-resolved in-situ studies of the nucleation and growth of nanoparticles J. Polte, A. F. Thünemann, R. Erler, F. Emmerling, R. Krähnert Chemical Communications 2010, 46, 9209–9211, 10.1039/C0CC03238G

648 Template-assisted electrostatic spray deposition as new route to meso-, macro- and hierarchically porous oxide films S. Sokolov, B. Paul, E. Ortel, A. Fischer, R. Krähnert Langmuir 2011, 27, 1972–1977, 10.1021/la104272h

647 Broad-spectrum enhancement of polymer composite dielectric constant at ultra-low doping caused by silica-supported copper nanoparticles G. Kofod, S. Risse, H. Stoyanov, D. N. McCarthy, S. Sokolov, R. Krähnert ACS Nano 2011, 5, 1623–1629, 10.1021/nn103097q

646 Correction to “Broad-spectrum enhancement of polymer composite dielectric constant at ultra-low doping caused by silica-supported copper nanoparticles” G. Kofod, S. Risse, H. Stoyanov, D. N. McCarthy, S. Sokolov, R. Krähnert ACS Nano 2011, 5, 2412–2413, 10.1021/nn200675s

642 MOSAIC a web-based modeling environment for code generation S. Kuntsche, T. Barz, R. Kraus, H. Arellano-Garcia, G. Wozny Computers and Chemical Engineering 2011, 10.1016/j.compchemeng.2011.03.022

622 Structures of the ordered water monolayer on MgO(001) R. Włodarczyk, M. Sierka, K. Kwapień, J. Sauer, E. Carrasco, A. Aumer, J. F. Gomes, M. Sterrer, H. J. Freund Journal of Physical Chemistry C 2011, 115, 6764–6774, 10.1021/jp200112c

616 Facile Oxidative Addition of Water at Iridium: Reactivity of trans-[Ir(4-C5NF4)(H)(OH)(PiPr3)2] towards CO2 and NH3 P. Kläring, S. Pahl, T. Braun, A. Penner Dalton Transactions 2011, 40, 6785–6791, 10.1039/c1dt10173k

603 Highly Selective Iron-Catalyzed Synthesis of Alkenes by the Reduction of Alkynes S. Enthaler, M. Haberberger, E. Irran Chemistry - An Asian Journal 2011, 6, 1613–1623, 10.1002/asia.201000941

473 Spatiotemporal self-organization in the oscillatory HCOOH oxidation on a Pt ribbon electrode - Theory and experiments P. Strasser, J. Christoph, T. G. Noha, G. Lee Surface Science 2009, 603, 1652–1661, 10.1016/j.susc.2008.11.054