Publikationen

2018

Journals

  • 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 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, 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, 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), 720-739. 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, 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, 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, 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, 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, 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, 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 https://doi.org/10.1021/acs.inorgchem.7b02333

 

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