Publications

2018

Journals

  • Zwiener, L., Girgsdies, F., Schlögl, R., Frei, E. (2018). nvestigations of Cu/Zn Oxalates from Aqueous Solution: Single Phase Precursors and Beyond Chemistry – A European Journal https://doi.org/10.1002/chem.201803124
  • Cao, J., Wang, Z.-J., Huang, X., Rinaldi, A., Greiner, M., Moldovan, G., Joachimi, W., Schlögl, R., Willinger, M. (2018). The ESEM as In Situ Platform for the Study of Gas-Solid Interactions Microscopy and Microanalysis 24(S1), 344-345 https://doi.org/10.1017/S1431927618002210
  • Leitner, W., Franciò, G., Scott, M., Westhues, C., Langanke, J., Lansing, M., Hussong, C., Erdkamp, E. (2018). Carbon2Polymer – Chemical Utilization of CO2 in the Production of Isocyanates Chemie Ingenieur Technik https://doi.org/10.1002/cite.201800040
  • Lukashuk, L., Yigit, N., Rameshan, R., Kolar, E., Teschner, D., Hävecker, M., Knop‑Gericke, A., Schlögl, R., Föttinger, K., Repprechter, G. (2018). Operando insights into CO oxidation on cobalt oxide catalysts by NAP-XPS, FTIR and XRD ACS Catalysis https://doi.org/10.1021/acscatal.8b01237
  • Schlögl, R. (2018). Put the Sun in the Tank: Future Developments in Sustainable Energy Systems Angewandte Chemie International Edition https://doi.org/10.1002/anie.201808799
  • Emondts, M., Schikowski, D., Klankermayer, Schleker, P.P.M. (2018). Non-Pairwise Interactions in Parahydrogen Experiments: Nuclear Exchange of Single Protons Enables Bulk Water Hyperpolarization ChemPhysChem https://doi.org/10.1002/cphc.201800521
  • Macchieraldo, R., Esser, L., Elfgen, R., Voepel, P., Zahn, S., Smarsly, B.M., Kirchner, B. (2018). Hydrophilic Ionic Liquid Mixtures of Weakly and Strongly Coordinating Anions with and without Water ACS Omega 3(8), 8567-8582
  • Hahn, A.W., Van Kuiken, B.E., Chilkuri, V.G., Levin, N., Bill, E., Weyhermüller, T., Nicolaou, A., Miyawaki, J., Harada, Y., DeBeer, S. (2018). Probing the Valence Electronic Structure of Low-Spin Ferrous and Ferric Complexes Using 2p3d Resonant Inelastic X‑ray Scattering (RIXS) Inorganic Chemistry https://doi.org/10.1021/acs.inorgchem.8b01550
  • Li, Q., Liu, Z., Zheng, F., Liu, R., Lee, J., Xu, G., Zhong, G., Hou, X., Fu, R., Chen, Z., Amine, K., Mi, J., Wu, S., Grey, C.P., Yang, Y. (2018). Identifying the Structural Evolution of the Na-ion Battery Na₂FePO₄F Cathode Angewandte Chemie International Edition https://doi.org/10.1002/anie.201805555
  • Bulusheva, L.G., Okotrub, A.V., Yashina, L.V., Velasco-Velez, J.J., Usachov, D.Y., Vyalikh, D.V. (2018). X-ray photoelectron spectroscopy study of the interaction of lithium with graphene Physical Sciences Reviews https://doi.org/10.1515/psr-2018-0042
  • Abbruzzetti, S., Allegri, A., Bidon-Chanal, A., Ogata, H., Soavi, G., Cerullo, G., Bruno, S., Montali, C., Luque, F.J., Viappiani, C. (2018). Electrostatic Tuning of the Ligand Binding Mechanism by Glu27 in Nitrophorin 7 Scientific Reports 8, 10855. https://doi.org/10.1038/s41598-018-29182-3
  • Henkel, S., Trosien, I., Mieres-Pérez, J., Lohmiller, T., Savitsky, A., Sanchez-Garcia, E., Sander, W. (2018). Reactions of Cyclopentadienylidenes with CF3I: Electron Bond Donation vs. Halogen Bond Donation of the Iodine Atom The Journal of Organic Chemistry https://doi.org/10.1021/acs.joc.8b01328
  • Saitow, M., Neese, F. (2018). Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory The Journal of Chemical Physics 149, 034104 https://doi.org/10.1063/1.5027114
  • Gu, Q., Ding, Y., Liu, Z., Lin, Y., Schlögl, R., Heumann, S., Su, D. (2018). Probing the intrinsic catalytic activity of carbon nanotubes for the metal-free oxidation of aromatic thiophene compounds in ionic liquids Journal of Energy Chemistry https://doi.org/10.1016/j.jechem.2018.07.004
  • Saric, I., Jurec, J., Reijerse, E., Rakvin, B., Kveder, M. (2018). Impact of disorder on formation of free radicals by gamma-irradiation: Multi-frequency EPR studies of trehalose polymorphs Journal of Physics and Chemistry of Solids https://doi.org/10.1016/j.jpcs.2018.07.013
  • Moseley, D.H., Stravretis, S.E., Thirunavukkuarasu, K., Ozerov, M., Cheng, Y., Daemen, L.L., Ludwig, J., Lu, Z., Smirnov, D., Brown, C.M., Pandey, A., Ramirez-Cuesta, A.J., Lamb, A.C., Atanasov, M., Bill, E., Neese, F., Xue, Z.-L. (2018). Spin‑phonon couplings in transition metal complexes with slow magnetic relaxation Nature Communications 9, 2572. https://doi.org/10.1038/s41467-018-04896-0
  • Moonshiram, D., Garrido-Barros, Gimbert-Surinach, Picón, Liu, C., Zhang, X., Karnahl, M, Llobet, A. (2018). Elucidating the Nature of the Excited State of a Heteroleptic Copper Photosensitizer Using Time-Resolved X-ray Absorption Spectroscopy Chemistry – A European Journal https://doi.org/10.1002/chem.201800330
  • Bordet, A., Asensio, J.M., Soulantica, K., Chaurdet, B. (2018). Enhancement of carbon oxides hydrogenation on iron-based nanoparticles by in-situ water removal ChemCatChem https://doi.org/10.1002/cctc.201800821 
  • Yang, F., Hu, B., Xia, B., Peng, B., Shen, J., Muhler, M. (2018). n the nature of spillover hydrogen species on platinum/nitrogen-doped mesoporous carbon composites: A temperature-programmed nitrobenzene desorption study Journal of Catalysis 365, 55-62 https://doi.org/10.1016/j.jcat.2018.06.020
  • Fuchs, S., Lichtem D., Jolmes, T., Rösler, T., Meier, G., Strutz, H., Behr, A., Vorholt, A.J. (2018). Synthesis of industrial primary diamines via intermediate diols - combining hydroformylation, hydrogenation and amination ChemCatChem https://doi.org/10.1002/cctc.201800950
  • Klyushin, A.Y., Jones, T.E., Lunkenbein, T., Kube, P., Li, X., Hävecker, M., Knop-Gericke, A., Schlögl, R. (2018). Strong Metal Support Interaction as a key factor of Au activation in CO oxidation ChemCatChem https://doi.org/10.1002/cctc.201800972 
  • Litman, Y.E., Rodrigues, H.B., Braslavsky, S.E., Román, E.S. (2018). Photophysics of Xanthene Dyes at High Concentrations in Solid Environments: Charge Transfer Assisted Triplet Formation Photochemistry and Photobiology https://doi.org/10.1111/php.12978 
  • Kortewille, B., Wachs, I.E., Cibura, N., Pfingsten, O., Bacher, G., Muhler, M., Strunk, J. (2018). Photocatalytic methanol oxidation by supported vanadium oxide species: Influence of support and degree of oligomerization European Journal of Inorganic Chemistry https://doi.org/10.1002/ejic.201800490
  • Wedi, P., van Gemmeren, M. (2018). The Arene-Limited Nondirected C-H Activation of Arenes Angewandte Chemie International Edition https://doi.org/10.1002/anie.201804727 
  • Mondal, B., Neese, F., Bill, E., Ye, S. (2018). Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the Reactivity Journal of the American Chemical Society https://doi.org/10.1021/jacs.8b04275 
  • Rodriguez-Maciá, P., Reijerse, E.J., van Gastel, M., DeBeer, S., Lubitz, W., Rüdiger, O., Birrell, J.A. (2018). Sulfide Protects [FeFe] Hydrogenases From O2 Journal of the American Chemical Society https://doi.org/10.1021/jacs.8b04339
  • Hyde, J.S., Sidabras, J.W., Mett, R.R. (2018). Uniform Field Resonators for EPR Spectroscopy: A Review Cell Biochemistry and Biophysics https://doi.org/10.1007/s12013-018-0845-6
  • Dutta, I., Yadav, S., Sarbajna, A., De, S., Hölscher, M., Leitner, W., Bera, J.K. (2018). Double Dehydrogenation of Primary Amines to Nitriles by a Ruthenium Complex Featuring Pyrazole Functionality Journal of the American Chemical Society https://doi.org/10.1021/jacs.8b05009
  • Kubas, A., Verkamp, M., Vura-Weis, J., Neese. F., Maganas, D. (2018). A Restricted Open Configuration Interaction Singles Study on M- and L-edge X-ray Absorption Spectroscopy of Solid Chemical Systems Journal of Chemical Theory and Computation https://doi.org/10.1021/acs.jctc.8b00302
  • Ulrich, V., Froese, C., Moroz, B., Pyrjaev, P., Gerasimov, E., Sinev, I., Cuenya, B.R., Muhler, M., Bukhtiyrov, V., Grünert, W. (2018). Three-way Catalysis with Supported Gold Catalysts: Poisoning Effects of Hydrocarbons Applied Catalysis B: Environmental https://doi.org/10.1016/j.apcatb.2018.06.063
  • Vogelsang, D., Vondran, J., Vorholt, A.J. (2018). One-step palladium catalysed synthetic route to unsaturated pelargonic C9-amides directly from 1,3-butadiene Journal of Catalysis https://doi.org/10.1016/j.jcat.2018.06.004
  • McWiliams, S.F., Bill, E., Lukat-Rodger, G., Rodgers, K.R., Mercado, B.Q., Holland, P.L. (2018). Effects of N2 Binding Mode on Iron-Based Functionalization of Dinitrogen to Form an Iron(III) Hydrazido Complex Journal of the American Chemical Society https://doi.org/10.1021/jacs.8b04828
  • Peng, B., Yablonsky, G.S., Constales, D., Marin, G.B., Muhler, M. (2018). Experimental confirmation of a new invariant for a non-linear chemical reaction Chemical Engineering Science https://doi.org/10.1016/j.ces.2018.06.065
  • Xiong, Y., Gu, D., Deng, X., Tüysüz, H., van Gastel, M., Schüth, F., Marlow, F. (2018). High surface area black TiO2 templated from ordered mesoporous carbon for solar driven hydrogen evolution Microporous and Mesoporous Materials 268, 162-169. https://doi.org/10.1016/j.micromeso.2018.04.018
  • Hang, X., Liu, Z., Millet, M-M., Dong, J., Plodine, M., Ding, F., Schlögl, R., Willinger, M-G. (2018). In Situ Atomic-Scale Observation of Surface Tension Induced Structural Transformation of Ag-NiPx Core-Shell Nanocrystals ACS Nano https://doi.org/10.1021/acsnano.8b03106
  • Vogelsang, D., Dittmar, M., Seidensticker, T., Vorholt, A.J. (2018). Palladium-catalysed carboxytelomerisation of β-myrcene to highly branched C21-esters Catalysis Science & Technology https://doi.org/10.1039/C8CY00769A
  • Dutta, A.K., Saitow, M., Riplinger, C., Neese, F., Izsák, R. (2018). A near-linear scaling equation of motion coupled cluster method for ionized states The Journal of Chemical Physics 148, 244101 https://doi.org/10.1063/1.5029470
  • Chantzis, A., Kowalska, J.K., Maganas, D., DeBeer, S., Neese, F. (2018). Ab initio Wavefunction-based Determination of Element Specific Shifts for the Efficient Calculation of X-Ray Absorption Spectra of Main Group Elements and First Row Transition Metals Journal of Chemical Theory and Computation https://doi.org/10.1021/acs.jctc.8b00249
  • Galle, L.M., Cutsail, G.E. III, Nischwitz, V., DeBeer, S., Span, I. (2018). Spectroscopic characterization of the Co-substituted C-terminal domain of rubredoxin-2 Biological Chemistry https://doi.org/10.1515/hsz-2018-0142
  • Ding, Y., Huang, X., Yi, X., Qiao, Y., Sun, X., Zheng, A., Su D.S. (2018). A Heterogeneous Metal-Free Catalyst for Hydrogenation: Lewis Acid-Base Pairs Integrated into Carbon Lattice Angewandte Chemie International Edition https://doi.org/10.1002/anie.201803977
  • Hernandez, R., Dreimann, J.M., Vorholt, A.J., Behr, A., Engell, S. (2018). An Iterative Real-time Optimization Scheme for the Optimal Operation of Chemical Processes under Uncertainty. Proof of Concept in a Miniplant Industrial & Engineering Chemistry Research https://doi.org/10.1021/acs.iecr.8b00615
  • Pougin, A., Dodekatos, G., Tuysuz, H., Dilla, M., Strunk, J. (2018). Au@TiO2 Core-​Shell Composites for the Photocatalytic Reduction of CO2 Chemistry - A European Journal https://doi.org/10.1002/chem.201801796
  • Gehrke, S., Hollóczki, O. (2018). Hydrogen Bonding of N-heterocyclic Carbenes in Solution: Mechanism of Solvent Reorganization Chemistry – A European Journal https://doi.org/10.1002/chem.201802286
  • Pienkoß, F., Ochoa-Hernández, Theyssen, N., Leitner, W. (2018). Kaolin: A Natural Low-Cost Material as Catalyst for Isomerization of Glucose to Fructose ACS Sustainable Chemistry & Engineering https://doi.org/10.1021/acssuschemeng.8b01151
  • Zanda, M., van Gemmeren, M. (2018). Young Career Focus: Dr. Manuel van Gemmeren (Westfälische Wilhelms-Universität Münster, Germany) Synlett 29(3), A28-A29 https://www.thieme.de/statics/bilder/thieme/final/de/bilder/tw_chemistry/CFZ-Synform-Manuel-van-Gemmeren-YCF.pdf
  • Okamura, M.Y., Lubitz, W., Allen, J.P. (2018). Remembering George Feher (1924‑2017) Photosynthesis Research https://doi.org/10.1007/s11120-018-0517-9
  • Van Kuiken, B.E., Hahn, A.W., Nayyar, B., Schiewer, C.E., Lee, S.C., Meyer, F., Weyhermüller, T., Nicolaou, A., Cui, Y-T., Miyawaki, J., Hatada, Y., DeBeer, S. (2018). Electronic Spectra of Iron-​Sulfur Complexes Measured by 2p3d RIXS Spectroscopy Inorganic Chemistry https://doi.org/10.1021/acs.inorgchem.8b01010
  • Dimitrakopoulou, M., Huang, X., Kröhnert, J., Teschner, D., Praetz, S., Schlesiger, C., Malzer, W., Janke, C., Schwab, E., Rosowski, F., Kaiser, H., Schunk, S., Schlögl, R., Trunschke, A. (2018). Insights into structure and dynamics of (Mn,Fe)Ox-promoted Rh nanoparticles Faraday Discussions https://doi.org/10.1039/c7fd00215g
  • Swarts, S.G., Sidabras, J.W., Grinberg, O., Tipikin, D.S., Kmiec, M.M., Petryakov, S.V., Schreiber, W., Wood, V.A., Williams, B.B., Flood, A.B., Swartz, H.M. (2018). Developments in Biodosimetry Methods for Triage with a Focus on X-band Electron Paramagnetic Resonance in Vivo Fingernail Dosimetry Health Physics 115(1):140–150 https://doi.org/10.1097/HP.0000000000000874
  • Weidener, D., Klose, H., Leitner, W., Schurr, U., Usadel, B., Domínguez de Maria, P., Grande, P.M. (2018). One-step lignocellulose fractionation using 2,5-furandicarboxylic acid as biogenic and recyclable catalyst ChemSusChem https://doi.org/10.1002/cssc.201800653
  • Oughli, A.A., Vélez, M., Birrell, J., Schuhmann, W., Lubitz, W., Plumeré, N., Rüdiger, O. (2018). Viologen-modified Electrodes for Protection of Hydrogenases from High Potential Inactivation while Performing H2 Oxidation at Low Overpotential Dalton Transactions https://doi.org/10.1039/C8DT00955D
  • Kinauer, M., Diefenbach, M., Bamberger, H., Demeshko, S., Reijerse, E.J., Volkmann, C., Würtele, C., van Slageren, J., de Bruin, B., Holthausen, M.C., Schneider, S. (2018). An iridium(III/IV/V) redox series featuring a terminal imido complex with triplet ground state Chemical Science 9, 4325-4332 https://doi.org/10.1039/C8SC01113C
  • Vollmer, M.V., Xie, J., Cammarota, R.C., Young Jr., V.G., Bill, E., Gagliardi, L., Lu, C.C. (2018). Formal Nickelate(-I) Complexes Supported by Group 13 Ions Angewandte Chemie International Edition https://doi.org/10.1002/anie.201803356
  • Uttry, A., van Gemmeren, M. (2018). The Direct Pd-Catalyzed β-C(sp3)–H Activation of Carboxylic Acids Synlett 29, A-G https://doi.org/10.1055/s-0037-1610150
  • Benediktsson, B., Thorhallsson, A.T., Bjornsson, R. (2018). QM/MM calculations reveal a bridging hydroxo group in a vanadium nitrogenase crystal structure Chemical Communications https://doi.org/10.1039/C8CC03793K
  • Saveleva, V.A., Wang, L., Teschner, D., Jones, T., Gago, A.S., Friedrich, K.A., Zafeiratos, S., Schlögl, R., Savinova, E.R. (2018). Operando Evidence for a Universal Oxygen Evolution Mechanism on Thermal and Electrochemical Iridium Oxides The Journal of Physical Chemistry Letter https://doi.org/10.1021/acs.jpclett.8b00810
  • Agostini, A., Niklas, J., Schulte, T., Di Valentin, M., Bortolus, M., Hofmann, E., Lubitz, W., Carbonara, D. (2018). Changing the site energy of per-614 in the Peridinin-chlorophyll a-protein does not alter its capability of chlorophyll triplet quenching Biochimica et Biophysica Acta (BBA) – Bioenergetics https://doi.org/10.1016/j.bbabio.2018.05.008
  • Pustovarenko, A., Goesten, M.G., Sachdeva, S., Shan, M., Amghouz, Z., Belmabkhout, Y., Dikhtiarenko, A., Rodenas, T., Keskin, D., Voets, I.K., Weckhuysen, B.M., Eddaoudi, M., de Smet, L.C.P.M., Sudhölter, E.J.R., Kapteijn, F., Seoane, B., Gascon, J. (2018). Nanosheets of Nonlayered Aluminum Metal-Organic Frameworks through a Surfactant-Assisted Method Advanced Materials https://doi.org/10.1002/adma.201707234
  • Smith, C.J., Gehrke, S., Hollóczki, O., Wagle, D.V., Heitz, M.P., Baker, G.A. (2018). NMR relaxometric probing of ionic liquid dynamics and diffusion under mesoscopic confinement within bacterial cellulose ionogels The Journal of Chemical Physics 148, 193845 https://doi.org/10.1063/1.5016337
  • Van Stappen, C., Maganas, D., DeBeer, S., Bill, E., Neese, F. (2018). Investigation of the Magnetic and Spectoscopic Properties of V(III) and V(IV) Complexes Inorganic Chemistry https://doi.org/10.1021/acs.inorgchem.8b00486
  • Faßbach, T.A., Püschel, S., Behr A., Romanski, S., Leinweber, D., Vorholt, A.J. (2018). Towards a process for the telomerization of butadiene with N-methylglucamine Chemical Engineering Science 181, 122-131 https://doi.org/10.1016/j.ces.2018.02.012
  • Liu, T., Frith, J.T., Kim, G., Kerber, R.N., Dubouis, N., Shao, Y., Liu, Z., Magusin, P.C.M.M., Casford, M.T.L., Garcia-Araez, N. (2018) The Effect of Water on Quinone Redox Mediators in Nonaqueous Li-O2 Batteries Journal of American Chemical Society 140(4) 1428-1437 https://doi.org/10.1021/jacs.7b11007
  • Ingenmey, J., Gehrke, S., Kirchner, B. (2018). How to harvest Grotthuss diffusion in protic ionic liquid electrolyte systems ChemSusChem http://dx.doi.org/10.1002/cssc.201800436
  • Krasowska, M., Schneider, W.B., Mehring, M., Auer, A.A. (2018). High Level Ab Initio Calculation of Intramolecular Interactions: Heavy Main Group Element π-Interactions Chemistry – A European Journal https://doi.org/10.1002/chem.201801758
  • Esteban, J., González-Miquel, M. (2018). Thermodynamic insights on the viscometric and volumetric properties of binary mixtures of ketals and polyols Journal of Molecular Liquids 263, 125-138. https://doi.org/10.1016/j.molliq.2018.04.133
  • Spanos, I., Neugebauer, S., Guterman, R., Yuan, J., Schlögl, R., Antonietti, M. (2018). Poly(ionic liquid) Binders as Ion conductors and Polymer Electrolyte Interface for Enhanced Electrochemical Performance of Water Splitting Electrodes Sustainable Energy & Fuels https://doi.org/10.1039/C8SE00110C
  • Pardo Pérez, L.C., Sahraie, N.R., Melke, J., Elsässer, P., Teschner, D., Huang X., Kraehnert, R., White, R.J., Enthaler, S., Strasser, P., Fischer, A. (2018). Polyformamidine-Derived Non-Noble Metal Electrocatalysts for Efficient Oxygen Reduction Reaction Advanced Functional Materials 1707551 https://doi.org/10.1002/adfm.201707551
  • Buades, B., Moonshiram, D., Sidiropoulos, T.P.H., León, I., Schmidt, P., Pi, I., Di Palo, N., Cousin, S.L., Picón, A., Koppens, F., Biegert, J. (2018). Dispersive soft X-ray absorption fine-structure spectroscopy in graphite with an attosecond pulse Optica 5(5), 502-506 https://doi.org/10.1364/OPTICA.5.000502
  • Altun, A., Neese, F., Bistoni, G. (2018) Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study Beilstein Journal of Organic Chemistry 14, 919-929 https://doi.org/10.3762/bjoc.14.79
  • Broere, D.L., Mercado, B.Q., Lukens, J.T.,Vilbert, A.C., Banerjee, G., Lant, H.M.C., Lee S.H., Bill, E., Sproules, S., Lancaster, K.M., Holland, P.L. Reversible Ligand-Centered Reduction in Low-Coordinate Iron Formazanate Complexes Chemistry – A European Journal https://doi.org/10.1002/chem.201801298
  • Gabrysz, T., Peng, B.X., Bunea, S. Dyker, G., Muhler, M. (2018). The role of Metallic Copper in the selective hydrodeoxygenation of glycerol to 1,2-propanediol over Cu/ZrO2 ChemCatChem, 10(6), 1344-1350 https://doi.org/10.1002/cctc.201701748 (open access)
  • Dey, D., Sirohwal, A., Chopra, D. (2018). Crystal packing analysis of in situ cryocrystallized 2,2,2-trifluoroacetophenone Acta Crystallographica E: Crystallographic Communications E74, 607-612 https://doi.org/10.1107/S2056989017016590
  • Broere, D.L., Merado, B.Q., Bill, E., Lancaster, K.M., Sproules S., Holland, P.L. (2018). Alkali Cation Effects on Redox-Active Formazanate Ligands in Iron Chemistry Inorganic Chemistry https://doi.org/10.1021/acs.inorgchem.8b00226
  • Sommer, C., Rumpel, S., Roy, S., Farés, C., Artero V., Fontecave, M., Reijerse, E., Lubitz, W. (2018). Spectroscopic investigations of a semi-synthetic [FeFe] hydrogenase with propane di-selenol as bridging ligand in the binuclear subsite: comparison to the wild type and propane di-thiol variants Journal of Biological Inorganic Chemistry 23(3), 481-491 https://doi.org/10.1007/s00775-018-1558-4
  • Maganas, D., DeBeer, S., Neese, F. (2018).A Pair Natural Orbitals Restricted Open Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems Journal of Physical Chemistry A, 122(5), 1215-1227. https://doi.org/10.1021/acs.jpca.7b10880
  • Chongdar, N., Birrell, J.A., Pawlak, K., Sommer, C., Reijerse, E.J., Rudiger, O., Lubitz, W., Ogata, H. (2018). Unique Spectroscopic Properties of the H-Cluster in a Putative Sensory [FeFe] Hydrogenase Journal of American Chemical Society, 140(3), 1057-1068. https://doi.org/10.1021/jacs.7b11287
  • Rumpel, S., Ravera, E., Sommer, C., Reijerse, E., Fares, C., Luchinat, C., Lubitz, W. (2018). 1H NMR Spectroscopy of [FeFe] Hydrogenase: Insight into the Electronic Structure of the Active Site Journal of American Chemical Society, 140(1), 131-134. https://doi.org/10.1021/jacs.7b11196
  • Leipzig, B.K., Rees, J.A., Kowalska, J.K., Theisen, R.M., Kavcic, M., Poon, P.C.Y., Kaminsky, W., DeBeer, S., Bill, E., Kovacs, J.A. (2018). How Do Ring Size and π-Donating Thiolate Ligands Affect Redox-Active, α-Imino-N-heterocycle Ligand Activation? Inorganic Chemistry, 57(4), 1935-1949. https://doi.org/10.1021/acs.inorgchem.7b02748
  • Brabec, J., Lang, J., Saitow, M., Pittner, J., Neese, F., Demel, O. (2018). Domain-based Local Pair Natural Orbital version of Mukherjee's state specific coupled cluster method Journal of Chemical Theory and Computation, 14(3), 1370-1382. https://doi.org/10.1021/acs.jctc.7b01184
  • Roemelt, M., Krewald, V., Pantazis, D.A. (2018). Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex Journal of Chemical Theory and Computation, 14(1), 166-179. https://doi.org/10.1021/acs.jctc.7b01035
  • Düngen, P., Greiner, M., Böhm, K.H., Spanos, I., Huang, X., Auer, A.A., Schlögl, R., Heumann, S. (2018). Atomically dispersed vanadium oxides on multiwalled carbon nanotubes via atomic layer deposition: A multiparameter optimization Journal of Vacuum Science & Technology A, 36(1), 01A126. https://doi.org/10.1116/1.5006783
  • Ding, Y., Klyushin, A., Huang, X., Jones, T., Teschner, D., Girgsdies, F., Rodenas, T., Schlögl, R., Heumann, S. (2018). Cobalt Bridged with Ionic Liquid Polymer on Carbon Nanotube for Enhanced Oxygen Evolution Reaction Activity Angewandte Chemie International Edition, 57(13), 3514-3518. https://doi.org/10.1002/anie.201711688 (EN) https://doi.org/10.1002/ange.201711688 (DE)
  • Stoychev, G.L., Auer, A.A., Izsák, R., Neese, F. (2018). Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals Journal of Chemical Theory and Computation, 14(2), 619-637. https://doi.org/10.1021/acs.jctc.7b01006
  • Gottschalk, H.C., Poblotzki, A., Suhm, M.A., Al-Mogren, M.M., Antony, J., Auer, A.A., Baptista, L., Benoit, D. M., Bistoni, G., Bohle, F., Dahmani, R., Firaha, D., Grimme, S., Hansen, A., Harding, M.E., Hochlaf, M., Holzer, C., Jansen, G., Klopper, W., Kopp, W.A., Kroger, L.C., Leonhard, K., Mouhib, H., Neese, F., Pereira, M.N., Ulusoy, I.S., Wuttke, A., Mata, R.A. (2018). The furan microsolvation blind challenge for quantum chemical methods: First steps Journal of Chemical Physics, 148(1), 014301. https://doi.org/10.1063/1.5009011
  • Ganesamoorthy, C., Helling, C., Wolper, C., Frank, W., Bill, E., Cutsail, G.E., Schulz, S. (2018). From stable Sb- and Bi-centered radicals to a compound with a Ga=Sb double bond Nature Communications, 9, 87. https://doi.org/10.1038/s41467-017-02581-2
  • de Souza, B., Neese, F., Izsák, R. (2018). On the theoretical prediction of fluorescence rates from first principles using the path integral approach Journal of Chemical Physics, 148(3), 034104. https://doi.org/10.1063/1.5010895
  • Neese, F. (2018). Software update: the ORCA program system, version 4.0 WIREs Computational Molecular Science, 8(1), e1327. https://doi.org/10.1002/wcms.1327
  • Pinski, P., Neese, F. (2018). Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2) Journal of Chemical Physics, 148(3), 031101. https://doi.org/10.1063/1.5011204
  • Scheibe, B., Pietzonka, C., Mustonen, O., Karppinen, M., Karttunen, A.J., Atanasov, M., Neese, F., Conrad, M., Kraus, F. (2018). The [U2F12]2- anion of Sr[U2F12] Angewandte Chemie International Edition, 57(11), 2914-2918. https://doi.org/10.1002/anie.201800743
  • Guo, Y., Riplinger, C., Becker, U., Liakos, D.G., Minenkov, Y., Cavallo, L., Neese, F. (2018). An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)] Journal of Chemical Physics, 148(1), 011101. https://doi.org/10.1063/1.5011798
  • Morton, J., Chrysina, M., Craig, V.S.J., Akita, F., Nakajima, Y., Lubitz, W., Cox, N., Shen, J.R., Krausz, E. (2018). Structured near-infrared Magnetic Circular Dichroism spectra of the Mn4CaO5 cluster of PSII in T. vulcanus are dominated by Mn(IV) d-d 'spin-flip' transitions Biochemica et Biophysica Acta - Bioenergetics, 1859(2), 88-98. https://doi.org/10.1016/j.bbabio.2017.10.004
  • Zalibera, M., Krylov, D.S., Karagiannis, D., Will, P.A., Ziegs, F., Schiemenz, S., Lubitz, W., Reineke, S., Savitsky, A., Popov, A.A. (2018). Thermally Activated Delayed Fluorescence in a Y3N@C80 Endohedral Fullerene: Time-Resolved Luminescence and EPR Studies Angewandte Chemie International Edition, 57(2), 277-281. https://doi.org/10.1002/anie.201710637
  • Deutz, S., Bongartz, D., Heuser, B., Katelhon, A., Langenhorst, L. S., Omari, A., Walters, M., Diaeresis, S., Leitner, W., Mitsos, A., Pischinger, S., Bardow, A. (2018). Cleaner production of cleaner fuels: wind-to-wheel - environmental assessment of CO2-based oxymethylene ether as a drop-in fuel Energy Environmental Science, 11, 331-343. https://doi.org/10.1039/C7EE01657C
  • Chakrapani, K., Özcan, F., Ortega, K.F., Machowski, T., Behrens, M. (2018). Composition-Dependent Effect of the Calcination of Cobalt-, Nickel-, and Gallium-Based Layered Double Hydroxides to Mixed Metal Oxides in the Oxygen Evolution Reaction ChemElectroChem, 5(1), 93-100. https://doi.org/10.1002/celc.201700936
  • Gehrke, S., von Domaros, M., Clark, R., Holloczki, O., Brehm, M., Welton, T., Luzar, A., Kirchner, B. (2018). Structure and lifetimes in ionic liquids and their mixture Faraday Discussions, 206, 219-245. https://doi.org/10.1039/C7FD00166E
  • Carbonio, E.A., Rocha, T.C.R., Klyushin, A.Y., Pis, I., Magnano, E., Nappini, S., Piccinin, S., Knop-Gericke, A., Schlögl, R., Jones, T.E. (2018). Are multiple oxygen species selective in ethylene epoxidation on silver Chemical Science, 9, 990-998. https://doi.org/10.1039/C7SC04728B
  • Dutta, A.K., Nooijen, M., Neese, F., Izsák, R. (2018). Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies Journal of Chemical Theory and Computation, 14 (1), 72-91. https://doi.org/10.1021/acs.jctc.7b00802
  • Dutta, A.K., Neese, F., Izsák, R. (2018). Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation Molecular Physics, 116(11), 1429-1434. https://doi.org/10.1080/00268976.2017.1416201
  • Chakrapani, K., Bendt, G., Hajiyani, H., Lunkenbein, T., Greiner, M.T., Masliuk, L., Salamon, S., Landers, J., Schlögl, R., Wende, H., Pentcheva, R., Schulz, S., Behrens, M. (2018). The Role of Composition of Uniform and Highly Dispersed Cobalt Vanadium Iron Spinel Nanocrystals for Oxygen Electrocatalysis ACS Catalysis, 8(2), 1259-1267. https://doi.org/10.1021/acscatal.7b03529
  • Voloshin, Y.Z. N., V.V., Nelyubina, Y.V., Belov, A.S., Roitershtein, D.M., Savitsky, A., Mokhir, A., Sutter, J., Miehliche, M.E., Meyer, K. (2018). Synthesis and Characterization of an Fe(I) Cage Complex with High Stability Towards Strong H-Acids Chemical Communications, 54 , 3436-3439. https://doi.org/10.1039/C7CC09611A
  • Römelt, C., Ye, S., Bill, E., Weyhermuller, T., van Gastel, M., Neese, F. (2018). Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry Inorganic Chemistry, 57(4), 2141-2148. https://doi.org/10.1021/acs.inorgchem.7b03018
  • Krasowska, M., Bettinger, H.F. (2018). Computational Study of the Isomerization Reactions of Borirane The Journal of Organic Chemistry, 83(4), 1804-1809. https://doi.org/10.1021/acs.joc.7b02715
  • Vandezande, J.E., Schaefer, H.F. (2018). CO2 Reduction Pathways on MnBr(N-C)(CO)3 Electrocatalysts Organometallics, 37(3), 337-342. https://doi.org/10.1021/acs.organomet.7b00743
  • Wiegand, K., Winkler, M., Rumpel, S., Kannchen, D., Rexroth, S., Hase, T., Farès, C., Happe, T., Lubitz, W., Rögner, M. (2018). Rational redesign of the ferredoxin-NADP+-oxido-reductase/ferredoxin-interaction for photosynthesis-dependent H2-production Biochemica et Biophysica Acta - Bioenergetics, 1859, 253-262. https://doi.org/10.1016/j.bbabio.2018.01.006
  • Bianco, C.L. Savitsky, A., Feelisch, M., Cortese-Krott , M.M. (2018). Investigations on the role of hemoglobin in sulfide metabolism by intact human red blood cells Biochemical Pharmacology, 149, 163-173. https://doi.org/10.1016/j.bcp.2018.01.045
  • Chen, H., Wedi, P., Meyer, T., Tavakoli, G., van Gemmeren, M. (2018). Dual Ligand-Enabled Nondirected C−H Olefination of Arenes Angewandte Chemie International Edition, 57(9), 2497-2501. https://doi.org/10.1002/anie.201712235
  • Düngen, P., Schlögl, R., Heumann, S. (2018). Non-linear thermogravimetric mass spectrometry of carbon materials providing direct speciation separation of oxygen functional groups Carbon, 130, 614-622. https://doi.org/10.1016/j.carbon.2018.01.047
  • Schmies, H., Bergmann, A., Drnec, J., Wang, G.X., Teschner, D., Kuhl, S., Sandbeck, D.J.S., Cherevko, S., Gocyla, M., Shviro, M., Heggen, M., Ramani, V., Dunin-Borkowski, R.E., Mayrhofer, K.J.J., Strasser, P. (2018). Unravelling degradation pathways of oxide-supported Pt fuel cell nanocatalysts under in situ operating conditions Advanced Energy Materials, 8(4), 1701663. https://doi.org/10.1002/aenm.201701663
  • Milić, J., Zalibera, M., Talaat, D., Nomrowski, J., Trapp, N., Ruhlmann, L., Boudon, C., Wenger, O.S., Savitsky, A., Lubitz, W., Diederich, F. (2018). Photoredo-switchable Resorcin[4]arene cavitands: radical control of molecular gripping machinery via hydrogen bonding Chemistry - A European Journal, 24, 1431-1440. https://doi.org/10.1002/chem.201704788
  • Artz, J., Müller, T.E., Thenert, K., Kleinekorte, J., Meys, R., Sternberg, A., Bardow, A., Leitner, W. (2018). Sustainable conversion of carbon dioxide: an integrated review of catalysis and life cycle assessment Chemical Reviews, 118 (2), 434-504. https://doi.org/10.1021/acs.chemrev.7b00435
  • Greiner, M.T., Cao, J., Jones, T.E., Beeg, S., Skorupska, K., Carbonio, E.A., Sezen, H., Amati, M., Gregoratti, L., Willinger, M.G., Knop-Gericke, A., Schlögl, R. (2018). Phase coexistence of multiple copper oxides on AgCu catalysts during ethylene epoxidation ACS Catalysis, 8(3), 2286-2295. https://doi.org/10.1021/acscatal.7b04187
  • Palluccio, T.D., Cai, X.C., Majumdar, S., Serafim, L.F., Tomson, N.C., Wieghardt, K., Cazin, C.S.J., Nolan, S.P., Rybak-Akimova, E.V., Fernandez-Gonzalez, M.A., Temprado, M., Captain, B., Hoff, C.D. (2018). Ligand-Directed Reactivity in Dioxygen and Water Binding to cis-[Pd(NHC)2(η2-O2)] Journal of American Chemical Society, 140(1), 264-276. https://doi.org/10.1021/jacs.7b09905
  • Casitas, A., Krause, H., Lutz, S., Goddard, R., Bill, E., Fürstner, A. (2018). Ligand exchange on and allylic C-H activation by Iron(0) fragments: π-complexes, allyliron species, and metallacycles Organometallics, 37(5), 729-739. https://doi.org/10.1021/acs.organomet.7b00571
  • Heenemann, M., Heine, C., Hävecker, M., Trunschke, A., Schlögl, R. (2018). Influence of Steam on a Vanadyl Pyrophosphate Catalyst during Propane Oxidation Journal of Physical Chemistry B, 122(2), 695-704. https://doi.org/10.1021/acs.jpcb.7b06314
  • Velasco-Velez, J.J., Skorupska, K., Frei, E., Huang, Y.C., Dong, C.L., Su, B.J., Hsu, C.J., Chou, H.Y., Chen, J. M., Strasser, P., Schlögl, R., Knop-Gericke, A., Chuang, C.H. (2018). The Electro-Deposition/Dissolution of CuSO4 Aqueous Electrolyte Investigated by In Situ Soft X-ray Absorption Spectroscopy Journal of Physical Chemistry B, 122(2), 780-787. https://doi.org/10.1021/acs.jpcb.7b06728
  • Huang, G Y., Xiaohui, Y., Jang, J., Guillou, O., Cador, O.: Pointillart, F., Le Guennic, B., Bernot, K. (2018). Optimization of Magnetic Relaxation and Isotopic Enrichment in Dimeric DyIII Single Molecule Magnets European Journal of Inorganic Chemistry, 3-4, 326-332. https://doi.org/10.1002/ejic.201700842
  • Haskamp, V., Karrie, S., Mingers, T., Barthels, S., Alberge, F., Magalon, A., Muller, K., Bill, E., Lubitz, W., Kleeberg, K., Schweyen, P., Broring, M., Jahn, M., Jahn, D. (2018). The radical SAM protein HemW is a heme chaperone The Journal of Biological Chemistry, 293(7), 2558-2572. https://doi.org/10.1074/jbc.RA117.000229
  • Huang, G., Wagner, T., Ermler, U., Bill, E., Ataka, K., Shima, S. (2018). O2 sensitivity of [Fe]-hydrogenase in the Presence of Reducing Substrates Angewandte Chemie International Edition, 57(18), 4917-4920. https://doi.org/10.1002/anie.201712293
  • Moonshiram, D., Garrido-Barros, P., Gimbert-Surinach, C., Picón, A., Liu, C., Zhang, X., Karnahl, M., Liobet. A. (2018). Elucidating the Nature of the Excited State of a Heteroleptic Copper Photosensitizer Using Time-Resolved X-ray Absorption Spectroscopy Chemistry - A European Journal, 24(23), 6464-6472. https://doi.org/10.1002/chem.201800330
  • Oughli, A.A., Ruff, A., Boralugodage, N.P., Rodríguez-Maciá, P., Plumere, N., Lubitz, W., Shaw, W.J., Schuhmann, W., Rüdiger, O. (2018). Dual properties of a hydrogen oxidation Ni-catalst entrapped within a polymer promote self-defense against oxygen Nature Communicatios, 9, 864. https://doi.org/10.1038/s41467-018-03011-7
  • Genovese, C., Schuster, M.E., Gibson, E.K., Gianolio, D., Posligua, V., Grau-Crespo, R., Cibin, G., Wells, P.P., Garai, D., Solokha, V., Calderon, S.K., Velasco-Velez, J.J., Ampelli, C., Perathoner, S., Held, G., Centi, G., Arrigo, R. (2018). Operando spectroscopy study of the carbon dioxide electro-reduction by iron species on nitrogen-doped carbon Nature Communicatios, 9, 935. https://doi.org/10.1038/s41467-018-03138-7
  • Vogelsang, D., Faβbach, T.A., Kossmann, P.P., Vorholt, A.J. (2018). Terpene-Derive Highly Branched C30-Amines via Palladium-Catalysed Telomerisation of β-Farnesene Advanced Synthesis & Catalysis, 360(10), 1987-1991. https://doi.org/10.1002/adsc.201800089
  • Rumpel, S., Sommer, C., Reijerse, E., Farès, C., Lubitz, W. (2018). Direct Detection of the Terminal Hydride Intermediate in [FeFe] Hydrogenase by NMR Spectroscopy Journal of American Chemical Society, 140(1), 3863-3866. https://doi.org/10.1021/jacs.8b00459
  • Faβbach, T.A., Sommer, F.O., Vorholt, A.J. (2018). Hydroaminomethylation in Aqueous Solvent Systems - An Efficient Pathway To Highly Functionalized Amines Advanced Synthesis & Catalysis, 360 (7), 1473-1482. https://doi.org/10.1002/adsc.201701463
  • Geier, D.I., Schmitz, P., Walkowiak, J., Leitner, W., Franciò, G. (2018). Continuous Flow Asymmetric Hydrogenation with Supported Ionic Liquid Phase Catalysts Using Modified CO2 as the Mobile Phase: from Model Substrate to an Active Pharmaceutical Ingredient ACS Catalysis, 8, 3297-3303. https://doi.org/10.1021/acscatal.8b00216
  • Kortewille, B., Wachs, I.E., Cibura, N., Pfingsten, O., Bacher, G.,. Muhler, M., Strunk, J. (2018). Proof of equivalent catalytic functionality upon photon-induced and thermal activation of supported isolated vanadia species in methanol oxidation ChemCatChem, https://doi.org/10.1002/cctc.201800311
  • Böhnke, J., Dellermann, T., Celik, M.A., Krummenacher, I., Dewhurst, R.D., Demeshko, S., Ewing, W.C., Hammond, K., Hess, M., Bill, E., Welz, E., Rohr, M.I., Mitric, R., Engels, B., Meyer, F., Braunschweig, H. (2018). Isolation of diborenes and their 90°-twisted diradical congeners Nature Communications, 9, 1197. https://doi.org/10.1038/s41467-018-02998-3
  • Straten, J.W., Schlecker., P., Krasowska, M., Veroutis, E., Granwehr, J., Auer, A.A., Hateba, W., Becker, S., Schlögl, R., Heumann, S. (2018). N-Funtionalized Hydrothermal Carbon Materials using Urotropine as N-Precursor Chemistry - A European Journal, https://doi.org/10.1002/chem.201800341
  • Tsuji, N., Kennemur, J., Buyck, T., Lee, S., Prévost, S., Kaib, P.S.J., Bykov, D., Farès, C., List, B., (2018). Activation of olefins via asymmetric Bronsted acid catalysis Science, 359(6383), 1501-1505 . https://doi.org/10.1126/science.aaq0445
  • Sommer, C., Richers., C.P., Lubitz, W., Rauchfuss, T.B., Reijerse. E.J. (2018). A [RuRu] Analogue of an [FeFe]‐Hydrogenase Traps the Key Hydride Intermediate of the Catalytic Cycle Angewandte Chemie International Edition, 57(19), 5429-5432. https://doi.org/10.1002/anie.201801914
  • Caserta, C., Papini, C., Adamska-Venkatesh, A., Pecqueur, L., Sommer, C., Reijerse, E., Lubitz, W., Gauquelin, I., Meynial-Salles, I, Pramanik, D., Artero, V., Atta, M., del Barrio, M., Faivre, V., Leger, C., Fontecava, M. (2018). Engineering an [FeFe]-hydrogenase: do accessory clusters influence O2 resistance and catalytic bias? Journal of American Chemical Society, 140(16), 5516-5526. https://doi.org/10.1021/jacs.8b01689
  • Van Stappen, C., Lehnert, N. (2018). Mechanism of N-N Bond Formation by Transition Metal-Nitrosyl Complexes: Modeling Flavodiiron Nitric Oxide Reductases Inorganic Chemistry, 57(8), 4252-4269. https://doi.org/10.1021/acs.inorgchem.7b02333

 

Book chapters

  • Neese, F. (2018). Interplay of high-level spectroscopy and quantum chemistry: a powerful tool to unravel enzymatic reaction mechanisms Catalysis in Chemistry and Biology – Proceedings of the 24th International Solvay Conference in Chemistry, 295-302 https://doi.org/10.1142/10907
  • Klyushin, A., Arrigo, R., Pfeifer, V., Jones, T., Velasco-Velez, J-J., Knop-Gericke, A. (2018). Catalyst Electronic Surface Structure Under Gas and Liquid Environments, Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry, Vol.1.2: Surface Science under Environmental Conditions, 615-631. https://doi.org/10.1016/B978-0-12-409547-2.13739-4
  • DeBeer, S. (2018). Advanced X-ray Spectroscopic Methods for Studying Iron-Sulfur-Containing Proteins and Model Complexes Methods Enzymol. Fe-S Cluster Enzymes Part B, 599, 427-450. https://doi.org/10.1016/bs.mie.2017.09.008
  • Freibert, S.-A. Weiler, B.D., Bill, E., Pierik, A.J., Mühlenhoff, U., Lill, R. (2018). Biochemical Reconstitution and Spectroscopic Analysis of Iron-Sulfur Proteins Methods Enzymol. Fe-S Cluster Enzymes Part B, 599, 197-226. https://doi.org/10.1016/bs.mie.2017.11.034
  • Neese, F. (2018). Quantum Chemistry and EPR Parameters EPR Spectroscopy: Fundamentals and Methods chapter 7, 6(1), 115-142. https://doi.org/10.1002/9780470034590.emrstm1505
  • Reijerse, E., Savitsky, A. (2018). Electron Paramagnetic Resonance Instrumentation EPR Spectroscopy: Fundamentals and Methods chapter 12, 6 (1), 235-260. https://doi.org/10.1002/9780470034590.emrstm1511