Publikationen / Publications

2013

Journals

  • Kochem, A., Thomas, F., Jarjayes, O., Gellon, G., Philouze, C., Weyhermüller, T., Neese, F., van Gastel, M. (2013). Structural and Spectroscopic Investigation of an Anilinosalen Cobalt Complex with Relevance to Hydrogen Production Inorganic Chemistry 52(24), 14428-14438. http://doi.org/10.1021/ic402818g
  • Benedikt, U., Böhm, K.H., Auer, A.A. (2013). Tensor decomposition in post-Hartree-Fock methods. II. CCD implementation Journal of Chemical Physics 139(22), 224101. http://doi.org/10.1063/1.4833565
  • Narkowicz, R., Ogata, H., Reijerse, E., Suter, D. (2013). A cryogenic receiver for EPR Journal of Magnetic Resonance 237, 79-84. http://doi.org/10.1016/j.jmr.2013.09.017
  • Banci, L., Ciofi-Baffoni, S., Mikolajczyk, M., Winkelmann, J., Bill, E., Pandelia, M.E. (2013). Human anamorsin binds [2Fe-2S] clusters with unique electronic properties Journal of Biological Inorganic Chemistry 18(8), 883-893. http://doi.org/10.1007/s00775-013-1033-1
  • Krewald, V., Lassalle-Kaiser, B., Boron, T.T., Pollock, C.J., Kern, J., Beckwith, M.A., Yachandra, V.K., Pecoraro, V.L., Yano, J., Neese, F., DeBeer, S. (2013). The Protonation States of Oxo-Bridged MnIV Dimers Resolved by Experimental and Computational Mn K Pre-Edge X-ray Absorption Spectroscopy Inorganic Chemistry 52(22), 12904-12914. http://doi.org/10.1021/ic4008203
  • Lassalle-Kaiser, B., Boron, T.T., Krewald, V., Kern, J., Beckwith, M.A., Delgado-Jaime, M.U., Schroeder, H., Alonso-Mori, R., Nordlund, D., Weng, T.C., Sokaras, D., Neese, F., Bergmann, U., Yachandra, V.K., DeBeer, S., Pecoraro, V.L., Yano, J. (2013). Experimental and Computational X-ray Emission Spectroscopy as a Direct Probe of Protonation States in Oxo-Bridged MnIV Dimers Relevant to Redox-Active Metalloproteins Inorganic Chemistry 52(22), 12915-12922. http://doi.org/10.1021/ic400821g
  • Chizhov, I., Zorn, B., Manstein, D.J., Gärtner, W. (2013). Kinetic and Thermodynamic Analysis of the Light-induced Processes in Plant and Cyanobacterial Phytochromes Biophysical Journal 105(9), 2210-2220. http://doi.org/10.1016/j.bpj.2013.09.033
  • Wang, M., Weyhermüller, T., England, J., Wieghardt, K. (2013). Molecular and Electronic Structures of Six-Coordinate "Low-Valent" [M(Mebpy)3]0 (M = Ti, V, Cr, Mo) and [M(tpy)2]0 (M = Ti, V, Cr), and Seven-Coordinate [MoF(Mebpy)3](PF6) and [MX(tpy)2](PF6) (M = Mo, X = Cl and M = W, X = F) Inorganic Chemistry 52(21), 12763-12776. http://doi.org/10.1021/ic402037e
  • Möbius, K., Lubitz, W., Savitsky, A. (2013). High-field EPR on membrane proteins-Crossing the gap to NMR Progress in Nuclear Magnetic Resonance Spectroscopy 75, 1-49. http://doi.org/10.1016/j.pnmrs.2013.07.002
  • Alarcon, E.I., Aspee, A., Aliaga, C., Braslavsky, S.E. (2013). Special Issue Dedicated to the Memory of Elsa Beatriz Abuin Saccomano (1942-2012). Introduction Photochemistry and Photobiology 89(6), 1270-1272. http://doi.org/10.1111/php.12115
  • Shevela, D., Nöring, B., Koroidov, S., Shutova, T., Samuelsson, G., Messinger, J. (2013). Efficiency of photosynthetic water oxidation at ambient and depleted levels of inorganic carbon Photosynthesis Research 117, 401-412. http://doi.org/10.1007/s11120-013-9875-5
  • Raffelberg, S., Gutt, A., Gärtner, W., Mandalari, C., Abbruzzetti, S., Viappiani, C., Losi, A. (2013). The amino acids surrounding the flavin 7a-methyl group determine the UVA spectral features of a LOV protein Biological Chemistry 394(11), 1517-1528. http://doi.org/10.1515/hsz-2013-0163
  • Raffelberg, S., Wang, L., Gao, S., Losi, A., Gärtner, W., Nagel, G. (2013). A LOV-domain-mediated blue-light-activated adenylate (adenylyl) cyclase from the cyanobacterium Microcoleus chthonoplastes PCC 7420 Biochemical Journal 455(3), 359-365. http://doi.org/10.1042/BJ20130637
  • Griese, J.J., Roos, K., Cox, N., Shafaat, H.S., Branca, R.M.M., Lehtiö, J., Gräslund, A., Lubitz, W., Siegbahn, P.E.M., Högbom, M. (2013). Direct observation of structurally encoded metal discrimination and ether bond formation in a heterodinuclear metalloprotein Proceedings of the National Academy of Sciences of the United States of America 110(43), 17189-17194. http://doi.org/10.1073/pnas.1304368110
  • Cangönül, A., Behlendorf, M., Gansäuer, A., van Gastel, M. (2013). Radical-Based Epoxide Opening by Titanocenes Inorganic Chemistry 52(20), 11859-11866. http://doi.org/10.1021/ic401403a
  • Erdem, Ö.F., Stein, M., Kaur-Ghumaan, S., Reijerse, E.J., Ott, S., Lubitz, W. (2013). Effect of Cyanide Ligands on the Electronic Structure of [FeFe] Hydrogenase Active-Site Model Complexes with an Azadithiolate Cofactor Chemistry - A European Journal 19(43), 14566-14572. http://doi.org/10.1002/chem.201302467
  • Moriconi, V., Sellaro, R., Ayub, N., Soto, G., Rugnone, M., Shah, R., Pathak, G.P., Gärtner, W., Casal, J.J. (2013). LOV-domain photoreceptor, encoded in a genomic island, attenuates the virulence of Pseudomonas syringae in light-exposed Arabidopsis leaves Plant Journal 76(2), 322-331. http://doi.org/10.1111/tpj.12289
  • Joya, K.S., Joya, Y.F., Ocakoglu, K., van de Krol, R. (2013). Water-Splitting Catalysis and Solar Fuel Devices: Artificial Leaves on the Move Angewandte Chemie - International Edition 52(40), 10426-10437. http://doi.org/10.1002/anie.201300136
  • Savitsky, A., Niklas, J., Golbeck, J.H., Möbius, K., Lubitz, W. (2013). Orientation Resolving Dipolar High-Field EPR Spectroscopy on Disordered Solids: II. Structure of Spin-Correlated Radical Pairs in Photosystem I Journal of Physical Chemistry B 117(38), 11184-11199. http://doi.org/10.1021/jp401573z
  • Slavov, C., Reus, M., Holzwarth, A.R. (2013). Two Different Mechanisms Cooperate in The Desiccation-Induced Excited State Quenching in Parmelia Lichen Journal of Physical Chemistry B 117(38), 11326-11336. http://doi.org/10.1021/jp402881f
  • Riethausen, J., Rüdiger, O., Gärtner, W., Lubitz, W., Shafaat, H.S. (2013). Spectroscopic and Electrochemical Characterization of the [NiFeSe] Hydrogenase from Desulfovibrio vulgaris Miyazaki F: Reversible Redox Behavior and Interactions between Electron Transfer Centers ChemBioChem 14(14), 1714-1719. http://doi.org/10.1002/cbic.201300120
  • Simandiras, E.D., Liakos, D.G. (2013). Theoretical prediction of new Kubas four centre H2 complexes involving dimolybdate clusters Chemical Physics Letters 583, 18-22. http://doi.org/10.1016/j.cplett.2013.07.072
  • Yu, R.P., Darmon, J.M., Milsmann, C., Margulieux, G.W., Stieber, S.C.E., DeBeer, S., Chirik, P.J. (2013). Catalytic Hydrogenation Activity and Electronic Structure Determination of Bis(arylimidazol-2-ylidene)pyridine Cobalt Alkyl and Hydride Complexes Journal of the American Chemical Society 135(35), 13168-13184. https://doi.org/10.1021/ja406608u
  • England, J., Wieghardt, K. (2013). 2,2 '-Bipyridine Compounds of Group 14 Elements: A Density Functional Theory Study Inorganic Chemistry 52(17), 10067-10079. http://doi.org/10.1021/ic401375a
  • Huix-Rotllant, M., Filatov, M., Gozem, S., Schapiro, I., Olivucci, M., Ferre, N. (2013). Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model Journal of Chemical Theory and Computation 9(9), 3917-3932. http://doi.org/10.1021/ct4003465
  • Benedikt, U., Auer, H., Espig, M., Hackbusch, W., Auer, A.A. (2013). Tensor representation techniques in post-Hartree-Fock methods: matrix product state tensor format Molecular Physics 111(16-17). 2398-2413. http://doi.org/10.1080/00268976.2013.798433
  • Krahe, O., Neese, F., Engeser, M. (2013). Iron Azides with Cyclam-Derived Ligands: Are They Precursors for High-Valent Iron Nitrides in the Gas Phase? ChemPlusChem 78(9), 1053-1057. http://doi.org/10.1002/cplu.201300182
  • Oliveira, A., Allegri, A., Bidon-Chanal, A., Knipp, M., Roitberg, A.E., Abbruzzetti, S., Viappiani, C., Luque, F.J. (2013). Kinetics and computational studies of ligand migration in nitrophorin 7 and its Delta 1-3 mutant Biochimica et Biophysica Acta - Proteins and Proteomics 1834(9), 1711-1721. http://doi.org/10.1016/j.bbapap.2013.04.009
  • Schapiro, I., Sivalingam, K., Neese, F. (2013). Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies Journal of Chemical Theory and Computation 9(8), 3567-3580. http://doi.org/10.1021/ct400136y
  • Retegan, M., Neese, F., Pantazis, D.A. (2013). Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II Journal of Chemical Theory and Computation 9(8), 3832-3842. http://doi.org/10.1021/ct400477j
  • Kveder, M., Rakvin, B., Jokić, M., Reijerse, E. (2013). Frozen-in disorder probed by electron spin relaxation Solid State Communications 167, 23-26. http://doi.org/10.1016/j.ssc.2013.04.034
  • Cox, N., Pantazis, D.A., Neese, F., Lubitz, W. (2013). Biological Water Oxidation Accounts of Chemical Research 46(7), 1588-1596. http://doi.org/10.1021/ar3003249
  • Davydov, R.M., McLaughlin, M.P., Bill, E., Hoffman, B.M., Holland, P.L. (2013). Generation of High-Spin Iron(1) in a Protein Environment Using Cryoreduction Inorganic Chemistry 52(13), 7323-7325. http://doi.org/10.1021/ic4011339
  • Kundu, S., Maity, S., Weyhermüller, T., Ghosh, P. (2013). Oxidovanadium Catechol Complexes: Radical versus Non-Radical States and Redox Series Inorganic Chemistry 52(13), 7417-7430. http://doi.org/10.1021/ic400166z
  • Bill, E. (2013). Single-Molecule Magnets: Iron lines up Nature Chemistry 5, 556-557. http://doi.org/10.1038/nchem.1687
  • Molitor, B., Stassen, M., Modi, A., El-Mashtoly, S.F., Laurich, C., Lubitz, W., Dawson, J.H., Rother, M., Frankenberg-Dinkel, N. (2013). A Heme-based Redox Sensor in the Methanogenic Archaeon Methanosarcina acetivorans Journal of Biological Chemistry 288(25), 18458-18472. http://doi.org/10.1074/jbc.M113.476267
  • Schweinfurth, D., Krzystek, J., Schapiro, I., Demeshko, S., Klein, J., Telser, J., Ozarowski, A., Su, C.-Y., Meyer, F., Atanasov, M., Neese, F., Sarkar, B. (2013). Electronic Structures of Octahedral Ni(II) Complexes with "Click" Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study Inorganic Chemistry 52(12), 6880-6892. http://doi.org/10.1021/ic3026123
  • Yan, Y., Keating, C., Chandrasekaran, P., Jayarathne, U., Mague, J.T., DeBeer, S., Lancaster, K.M., Sproules, S., Rubtsov, I.V., Donahue, J.P. (2013). Ancillary Ligand Effects upon Dithiolene Redox Noninnocence in Tungsten Bis(dithiolene) Complexes Inorganic Chemistry 52(11), 6743-6751. http://doi.org/10.1021/ic4009174
  • Chandrasekaran, P., Chiang, K.P., Nordlund, D., Bergmann, U., Holland, P.L, DeBeer, S. (2013). Sensitivity of X-ray Core Spectroscopy to Changes in Metal Ligation: A Systematic Study of Low-Coordinate, High-Spin Ferrous Complexes Inorganic Chemistry 52(11), 6286-6298. http://doi.org/10.1021/ic3021723
  • Roemelt, M., Maganas, D., DeBeer, S., Neese, F. (2013). A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy Journal of Chemical Physics 138(20), 204101. http://doi.org/10.1063/1.4804607
  • Krewald, V., Neese, F., Pantazis, D.A. (2013). On the Magnetic and Spectroscopic Properties of High-Valent Mn3CaO4 Cubanes as Structural Units of Natural and Artificial Water-Oxidizing Catalysts Journal of the American Chemical Society 135(15), 5726-5739. http://doi.org/10.1021/ja312552f
  • Knipp, M., He, C.M., Ogata, H. (2013). Nitrite dismutase-A "nitrite-only" source for NO Nitric Oxide 31(S1). S36-S36. http://doi.org/10.1016/j.niox.2013.02.055
  • Coggins, M.K., Martin-Diaconescu, V., DeBeer, S., Kovacs, J.A. (2013). Correlation Between Structural, Spectroscopic, and Reactivity Properties Within a Series of Structurally Analogous Metastable Manganese(III)-Alkylperoxo Complexes Journal of the American Chemical Society 135(11), 4260-4272. http://doi.org/10.1021/ja308915x
  • Mansurova, M., Simon, J., Salzmann, S., Marian, C.M., Gärtner, W. (2013). Spectroscopic and Theoretical Study on Electronically Modified Chromophores in LOV Domains: 8-Bromo- and 8-Trifluoromethyl-Substituted Flavins ChemBioChem 14(5), 645-654. http://doi.org/10.1002/cbic.201200670
  • Sandhoefer, B., Kossmann, S., Neese, F. (2013). Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller-Plesset perturbation theory and the second-order Douglas-Kroll-Hess transformation Journal of Chemical Physics 138(10), 104102. http://doi.org/10.1063/1.4792362
  • Grigoropoulos, A., Maganas, D., Symeonidis, D., Giastas, P., Cowley, A.R., Kyritsis, P., Pneumatikakis, G. (2013). Synthesis of Chalcogenidoimidodiphosphinato-RhI Complexes and DFT Investigation of Their Catalytic Activation in Olefin Hydroformylation European Journal of Inorganic Chemistry 2013(7), 1170-1183. http://doi.org/10.1002/ejic.201200921
  • Urbano, S.B., Albarracín, V., Ordonez, O.F., Farías, M.E., Alvarez, H.M. (2013). Lipid storage in high-altitude Andean Lakes extremophiles and its mobilization under stress conditions in Rhodococcus sp A5, a UV-resistant actinobacterium Extremophiles 17(2), 217-227. http://doi.org/10.1007/s00792-012-0508-2
  • Faunce, T.A., Lubitz, W., Rutherford, A.W., MacFarlane, D.R., Moore, G.F., Yang, P.D., Nocera, D.G., Moore, T.A., Gregory, D.H., Fukuzumi, S., Yoon, K.B., Armstrong, F.A., Wasielewski, M.R., Styring, S. (2013). Energy and environment policy case for a global project on artificial photosynthesis Energy & Environmental Science 6(3), 695-698. http://doi.org/10.1039/c3ee00063j
  • Albers, A., Demeshko, S., Pröpper, K., Dechert, S., Bill, E., Meyer, F. (2013). A Super-Reduced Diferrous [2Fe-2S] Cluster Journal of the American Chemical Society 135(5), 1704-1707. http://doi.org/10.1021/ja311563y
  • Ali, M.A., Bernhardt, P.V., Brax, M.A.H., England, J., Farlow, A.J., Hanson, G.R., Yeng, L.L., Mirza, A.H., Wieghardt, K. (2013). The Trivalent Copper Complex of a Conjugated Bis-dithiocarbazate Schiff Base: Stabilization of Cu in Three Different Oxidation States Inorganic Chemistry 52(3), 1650-1657. http://doi.org/10.1021/ic302596h
  • Tondreau, A.M., Stieber, S.C.E., Milsmann, C., Lobkovsky, E., Weyhermüller, T., Semproni, S.P., Chirik, P.J. (2013). Oxidation and Reduction of Bis(imino)pyridine Iron Dinitrogen Complexes: Evidence for Formation of a Chelate Trianion Inorganic Chemistry 52(2), 635-646. http://doi.org/10.1021/ic301675t
  • Lancaster, K.M., Hu, Y., Bergmann, U., Ribbe, M.W., DeBeer, S. (2013). X-ray Spectroscopic Observation of an Interstitial Carbide in NifEN-Bound FeMoco Precursor Journal of the American Chemical Society 135(2), 610-612. http://doi.org/10.1021/ja309254g
  • Farias, M.E., Rascovan, N., Toneatti, D.M., Albarracín, V.H., Flores, M.R., Poiré, D.G., Collavino, M.M., Aguilar, O.M., Vazquez, M.P., Polerecky, L. (2013). The Discovery of Stromatolites Developing at 3570 m above Sea Level in a High-Altitude Volcanic Lake Socompa, Argentinean Andes PLOS One 8(1), e53497. http://doi.org/10.1371/journal.pone.0053497
  • Chaudhuri, S., Patra, S.C., Saha, P., Roy, A.S., Maity, S., Bera, S., Sardar, .PS., Ghosh, S., Weyhermüller, T., Ghosh, P. (2013). Zinc(II), iron(II/III) and ruthenium(II) complexes of o-phenylenediamine derivatives: oxidative dehydrogenation and photoluminescence Dalton Transactions 42(42), 15028-15042. http://doi.org/10.1039/c3dt51771c
  • Engelhard, C., Raffelberg, S., Tang, Y., Diensthuber, R.P., Möglich, A., Losi, A., Gärtner, W., Bittl, R. (2013). A structural model for the full-length blue light-sensing protein YtvA from Bacillus subtilis, based on EPR spectroscopy Photochemical & Photobiological Sciences 12(10), 1855-1863. http://doi.org/10.1039/c3pp50128k
  • Müller, M.G., Jahns, P., Holzwarth, A.R. (2013). Femtosecond Transient Absorption Spectroscopy on the Light-Adaptation of Living Plants EPJ Web of Conferences 41, 08006. http://doi.org/10.1051/epjconf/20134108006
  • Mandalari, C., Losi, A., Gärtner, W. (2013). Distance-tree analysis, distribution and co-presence of bilin- and flavin-binding prokaryotic photoreceptors for visible light Photochemical & Photobiological Sciences 12(7), 1144-1157. http://doi.org/10.1039/c3pp25404f
  • Biswas, M.K., Patra, S.C., Maity, A.N., Ke, S.-C., Weyhermüller, T., Ghosh, P. (2013). Asymmetric cleavage of 2,2'-pyridil to a picolinic acid anion radical coordinated to ruthenium(II): splitting of water to hydrogen Chemical Communications 49(40), 4522-4524. http://doi.org/10.1039/c3cc40956b
  • Maganas, D., Roemelt, M., Hävecker, M., Trunschke, A., Knop-Gericke, A., Schlögl, R., Neese, F. (2013). First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin-orbit coupled configuration interaction approaches Physical Chemistry Chemical Physics 15(19), 7260-7276. http://doi.org/10.1039/c3cp50709b
  • Biswas, M.K., Patra, S.C., Maity, A.N., Ke, S.-C., Weyhermüller, T., Ghosh, P. (2013). 9,10-Phenanthrenesemiquinone radical complexes of ruthenium(III), osmium(III) and rhodium(III) and redox series Dalton Transactions 42(18), 6538-6552. http://doi.org/10.1039/c3dt00038a
  • Yao, S., Hrobarik, P., Meier, F., Rudolph, R., Bill, E., Irran, E., Kaupp, M., Driess, M. (2013). A Heterobimetallic Approach to Stabilize the Elusive Disulfur Radical Trianion ("Subsulfide") S2·3- Chemistry - A European Journal 19(4), 1246-1253. http://doi.org/10.1002/chem.201203642
  • Joya, K.S., Valles-Pardo, J.L., Joya, Y.F., Eisenmayer, T., Thomas, B., Buda, F., de Groot, H.J.M. (2013). Molecular Catalytic Assemblies for Electrodriven Water Splitting ChemPlusChem 78(1), 35-47. http://doi.org/10.1002/cplu.201200161
  • Benedikt, U., Schneider, W.B., Auer, A.A. (2013). Modelling electrified interfaces in quantum chemistry: constant charge vs. constant potential Physical Chemistry Chemical Physics 15(8), 2712-2724. http://doi.org/10.1039/c2cp42675g
  • Plois, M., Hujo, W., Grimme, S., Schwickert, C., Bill, E., de Bruin, B., Pottgen, R., Wolf, R. (2013). Open-Shell First-Row Transition-Metal Polyhydride Complexes Based on the fac-[RuH3(PR3)3]- Building Block Angewandte Chemie - International Edition 52(4), 1314-1318. http://doi.org/10.1002/anie.201205209
  • Ye, S., Geng, C.-Y., Shaik, S., Neese, F. (2013). Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C-H bond activation by non-heme iron(IV)-oxo cores Physical Chemistry Chemical Physics 15(21), 8017-8030. http://doi.org/10.1039/c3cp00080j
  • Hazra, S., Bhattacharya, S., Singh, M.K., Carrella, L., Rentschler, E., Weyhermüller, T., Rajaraman, G., Mohanta, S. (2013). Syntheses, Structures, Magnetic Properties, and Density Functional Theory Magneto-Structural Correlations of Bis(μ-phenoxo) and Bis(μ -phenoxo)-μ-acetate/Bis(μ-phenoxo)-bis(μ-acetate) Dinuclear FeIIINiII Compounds Inorganic Chemistry 52(22), 12881-12892. https://doi.org/10.1021/ic400345w
  • Delgado-Jaime, M.U., DeBeer, S., Bauer, M. (2013). Valence-to-Core X-Ray Emission Spectroscopy of Iron-Carbonyl Complexes: Implications for the Examination of Catalytic Intermediates Chemistry - A European Journal 19(47), 15888-15897. https://doi.org/10.1002/chem.201301913
  • Zadrozny, J.M., Xiao, D.J., Long, J.R., Atanasov, M., Neese, F., Grandjean, F., Long, G.J. (2013). Mössbauer Spectroscopy as a Probe of Magnetization Dynamics in the Linear Iron(I) and Iron(II) Complexes [Fe(C(SiMe3)3)2]1-/0 Inorganic Chemistry 52(22), 13123-13131. https://doi.org/10.1021/ic402013n
  • Arrigo, R., Hävecker, M., Schuster, M.E., Ranjan, C., Stotz, E., Knop-Gericke, A., Schlögl, R. (2013). In Situ Study of the Gas-Phase Electrolysis of Water on Platinum by NAP-XPS Angewandte Chemie International Edition 52(44), 11660-11664. https://doi.org/10.1002/anie.201304765
  • Varghese, S., Yang, F., Pacheco, V., Wrede, K., Medvedev, A., Ogata, H., Knipp, M., Heise, H. (2013). Expression, Purification, and Solid-State NMR Characterization of the Membrane Binding Heme Protein Nitrophorin 7 in Two Electronic Spin States Biochemistry 52(40), 7031-7040. https://doi.org/10.1021/bi401020t
  • Riplinger, C., Sandhoefer, B., Hansen, A., Neese, F. (2013). Natural triple excitations in local coupled cluster calculations with pair natural orbitals Journal of Chemical Physics 139(13), 134101. https://doi.org/10.1063/1.4821834
  • Cox, N., Lubitz, W., Savitsky, A. (2013). W-band ELDOR-detected NMR (EDNMR) spectroscopy as a versatile technique for the characterisation of transition metal-ligand interactions Molecular Physics 111(18-19), 2788-2808. https://doi.org/10.1080/00268976.2013.830783
  • Esselborn, J., Lambertz, C., Adamska-Venkatesh, A., Simmons, T., Berggren, G., Nothl, J., Siebel, J., Hemschemeier, A., Artero, V., Reijerse, E., Fontecave, M., Lubitz, W., Happe, T. (2013). Spontaneous activation of [FeFe]-hydrogenases by an inorganic [2Fe] active site mimic Nature Chemical Biology 9, 607-609. https://doi.org/10.1038/NCHEMBIO.1311
  • Pérez-Navarro, M.P., Ames, W.M., Nilsson, H., Lohmiller, T., Pantazis, D.A., Rapatskiy, L., Nowaczyk, M.M., Neese, F., Boussac, A., Messinger, J., Lubitz, W., Cox, N. (2013). Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge (μ-oxo) of the manganese tetramer Proceedings of the National Academy of Sciences of the United States of America 110(39), 15561-15566. https://doi.org/10.1073/pnas.1304334110
  • Krämer, T., Kampa, M., Lubitz, W., van Gastel, M., Neese, F. (2013). Theoretical Spectroscopy of the NiII Intermediate States in the Catalytic Cycle and the Activation of [NiFe] Hydrogenases ChemBioChem 14(14), 1898-1905. https://doi.org/10.1002/cbic.201300104
  • Schneider, W.B., Benedikt, U., Auer, A.A. (2013). Interaction of Platinum Nanoparticles with Graphitic Carbon Structures: A Computational Study ChemPhysChem 14(13), 2984-2989. https://doi.org/10.1002/cphc.201300375
  • Izsák, R., Neese, F., Klopper, W. (2013). Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space Journal of Chemical Physics 139(9), 94111. https://doi.org/10.1063/1.4819264
  • Gutiérrez-Sanz, O., Marques, M., Pereira, I.A.C., De Lacey, A.L., Lubitz, W., Rüdiger, O. (2013). Orientation and Function of a Membrane-Bound Enzyme Monitored by Electrochemical Surface-Enhanced Infrared Absorption Spectroscopy Journal of Physical Chemistry Letters 4(17), 2794-2798. https://doi.org/10.1021/jz4013678
  • Chung, L.-H., Cho, K.-S., England, J., Chan, S.C., Wieghardt, K., Wong, C.-Y. (2013). Ruthenium(II) and Osmium(II) Complexes Bearing Bipyridine and the N-Heterocyclic Carbene-Based C^N^C Pincer Ligand: An Experimental and Density Functional Theory Study Inorganic Chemistry 52(17), 9885-9896. https://doi.org/10.1021/ic4010196
  • Silva-Junior, M.R., Mansurova, M., Gärtner, W., Thiel, W. (2013). Photophysics of Structurally Modified Flavin Derivatives in the Blue-Light Photoreceptor YtvA: A Combined Experimental and Theoretical Study ChemBioChem 14(13), 1648-1661. https://doi.org/10.1002/cbic.201300217
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