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 Mn^IV 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 Mn^IV 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-Rh^I 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 Fe^IIINi^II 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 Ni^II 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
Hoeke, V., Krickemeyer, E., Heidemeier, M., Theil, H., Stammler, A., Bögge, H., Weyhermüller, T., Schnack, J., Glaser, T. (2013). A Comprehensive Study on Triplesalen-Based [Mn^III₆Fe^III)³⁺ and [Mn^III₆Fe^II)²⁺ Complexes: Redox-Induced Variation of Molecular Magnetic Properties European Journal of Inorganic Chemistry 2013(25), 4398-4409. https://doi.org/10.1002/ejic.201300400
Liakos, D.G., Izsák, R., Valeev, E.F., Neese, F. (2013). What is the most efficient way to reach the canonical MP2 basis set limit? Molecular Physics 111(16-17), 2653-2662. https://doi.org/10.1080/00268976.2013.824624
Zall, C.M., Clouston, L.J., Young, V.G., Ding, K.Y., Kim, H.J., Zherebetskyy, D., Chen, Y.-S., Bill, E., Gagliardi, L., Lu, C.C. (2013). Mixed-Valent Dicobalt and Iron-Cobalt Complexes with High-Spin Configurations and Short Metal-Metal Bonds Inorganic Chemistry 52(16), 9216-9228. https://doi.org/10.1021/ic400292g
Pollock, C.J., Grubel, K., Holland, P.L., DeBeer, S. (2013). Experimentally Quantifying Small-Molecule Bond Activation Using Valence-to-Core X-ray Emission Spectroscopy Journal of the American Chemical Society 135(32), 11803-11808. https://doi.org/10.1021/ja3116247
Rudd, P.A., Planas, N., Bill, E., Gagliardi, L., Lu, C.C. (2013). Dinitrogen Activation at Iron and Cobalt Metallalumatranes European Journal of Inorganic Chemistry 2013(22-23), 3898-3906. https://doi.org/10.1002/ejic.201300272
Shafaat, H.S., Rüdiger, O., Ogata, H., Lubitz, W. (2013). [NiFe] hydrogenases: A common active site for hydrogen metabolism under diverse conditions Biochimica et Biophysica Acta - Bioenergetics 1827(8-9), 986-1002. https://doi.org/10.1016/j.bbabio.2013.01.015
Cox, N., Messinger, J. (2013). Reflections on substrate water and dioxygen formation Biochimica et Biophysica Acta - Bioenergetics 1827(8-9), 1020-1030. https://doi.org/10.1016/j.bbabio.2013.01.013
Escobar, F.V., Utesch, T., Narikawa, R., Ikeuchi, M., Mroginski, M.A., Gärtner, W., Hildebrandt, P. (2013). Photoconversion Mechanism of the Second GAF Domain of Cyanobacteriochrome AnPixJ and the Cofactor Structure of Its Green-Absorbing State Biochemistry 52(29), 4871-4880. https://doi.org/10.1021/bi400506a
Pandelia, M.E., Bykov, D., Izsák, R., Infossi, P., Giudici-Orticoni, M.T., Bill, E., Neese, F., Lubitz, W. (2013). Reply to Mouesca et al.: Electronic structure of the proximal [4Fe-3S] cluster of O₂-tolerant [NiFe] hydrogenases Proceedings of the National Academy of Sciences of the United States of America 110(28), E2539. doi.org/10.1073/pnas.1306038110
Berggren, G., Adamska, A., Lambertz, C., Simmons, T.R., Esselborn, J., Atta, M., Gambarelli, S., Mouesca, J.M., Reijerse, E., Lubitz, W., Happe, T., Artero, V., Fontecave, M. (2013). Biomimetic assembly and activation of [FeFe]-hydrogenases Nature 499, 66-69. https://doi.org/10.1038/nature12239
Sparta, M., Jensen, V.R., Borve, K.J. (2013). Accurate metal-ligand bond energies in the η²-C₂H₄ and η²-C₆₀ complexes of Pt(PH₃)₂, with application to their Bis(triphenylphosphine) analogues Molecular Physics 111, 1599-1611. https://doi.org/10.1080/00268976.2013.809489
Schuchmann, H.P., Adhikary, A., O'Neill, P., Cadet, J. (2013). Professor Clemens von Sonntag (1936-2013) Obituary International Journal of Radiation Biology 89(7), 590-592. https://doi.org/10.3109/09553002.2013.808776
Izsák, R., Neese, F. (2013). Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method Molecular Physics 111(9-11), 1190-1195. https://doi.org/10.1080/00268976.2013.796071
Zadrozny, J.M., Xiao, D.J., Atanasov, M., Long, G.J., Grandjean, F., Neese, F., Long, J.R. (2013). Magnetic blocking in a linear iron(I) complex Nature Chemistry 5(7), 577-581. https://doi.org/10.1038/NCHEM.1630
Salewski, J., Velazquez Escobar, F., Kaminski, S., von Stetten, D., Keidel, A., Rippers, Y., Michael, N., Scheerer, P., Piwowarski, P., Bartl, F., Frankenberg-Dinkel, N., Ringsdorf, S., Gärtner, W., Lamparter, T., Mroginski, M.A., Hildebrandt, P. (2013). Structure of the Biliverdin Cofactor in the Pfr State of Bathy and Prototypical Phytochromes Journal of Biological Chemistry 288(23), 16800-16814. https://doi.org/10.1074/jbc.M113.457531
Lohmiller, T., Ames, W., Lubitz, W., Cox, N., Misra, S.K. (2013). EPR Spectroscopy and the Electronic Structure of the Oxygen-Evolving Complex of Photosystem II Applied Magnetic Resonance 44(6), 691-720. https://doi.org/10.1007/s00723-012-0437-3
He, C., Nishikawa, K., Erdem, Ö.F., Reijerse, E., Ogata, H., Lubitz, W., Knipp, M. (2013). Complexes of ferriheme nitrophorin 4 with low-molecular weight thiol(ate)s occurring in blood plasma Journal of Inorganic Biochemistry 122, 38-48. https://doi.org/10.1016/j.jinorgbio.2013.01.012
Ma, M., Noei, H., Mienert, B., Niesel, J., Bill, E., Muhler, M., Fischer, R.A., Wang, Y., Schatzschneider, U., Metzler-Nolte, N. (2013). Iron MetalOrganic Frameworks MIL-88B and NH₂-MIL-88B for the Loading and Delivery of the Gasotransmitter Carbon Monoxide Chemistry - A European Journal 19(21), 6785-6790. https://doi.org/10.1002/chem.201201743
Wang, M., England, J., Weyhermüller, T., Kokatam, S.-L., Pollock, C.J., DeBeer, S., Shen, J.M., Yap, G.P.A., Theopold, K.H., Wieghardt, K. (2013). New Complexes of Chromium(III) Containing Organic π-Radical Ligands: An Experimental and Density Functional Theory Study Inorganic Chemistry 52(8), 4472-4487. https://doi.org/10.1021/ic302743s
Roemelt, M., Neese, F. (2013). Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave Function Journal of Physical Chemistry A 117(14), 3069-3083. https://doi.org/10.1021/jp3126126
Danovich, D., Shaik, S., Neese, F., Echeverría, J., Aullón, G., Alvarez, S. (2013). Understanding the Nature of the CH···HC Interactions in Alkanes Journal of Chemical Theory and Computation 9(4), 1977-1991. https://doi.org/10.1021/ct400070j
Xue, G., Geng, C., Ye, S., Fiedler, A.T., Neese, F., Que, L. (2013). Hydrogen-Bonding Effects on the Reactivity of [X-Fe^III-O-Fe^IV=O] (X = OH, F) Complexes toward C-H Bond Cleavage Inorganic Chemistry 52(7), 3976-3984. https://doi.org/10.1021/ic3027896
Menelaou, M., Weyhermüller, T., Soler, M., Aliaga-Alcalde, N. (2013). Novel paramagnetic-luminescent building blocks containing manganese(II) and anthracene-based curcuminoids Polyhedron 52, 398-405. https://doi.org/10.1016/j.poly.2012.08.061
Ganyushin, D., Neese, F. (2013). A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors Journal of Chemical Physics 138(10), 104113. https://doi.org/10.1063/1.4793736
Kampa, M., Pandelia, M.E., Lubitz, W., van Gastel, M., Neese, F. (2013). A Metal-Metal Bond in the Light-Induced State of [NiFe] Hydrogenases with Relevance to Hydrogen Evolution Journal of the American Chemical Society 135(10), 3915-3925. https://doi.org/10.1021/ja3115899
Chan, S.-C, England, J., Lee, W.-C., Wieghardt, K., Wong, C-Y. (2013). Noninnocent Behavior of NitrosoarenePyridine Hybrid Ligands: Ruthenium Complexes Bearing a 2-(2-Nitrosoaryl)Pyridine Monoanion Radical ChemPlusChem 78(3), 214-217. https://doi.org/10.1002/cplu.201200314
Nalepa, A.I., Taing, J.J., Savitsky, A., Knipp, M. (2013). Preparation of cysteine-34-nitroxide spin labeled human α₁-microglobulin Protein Expression and Purification 88(1), 33-40. https://doi.org/10.1016/j.pep.2012.11.004
Bowman, A.C., England, J., Sproules, S., Weyhermüller, T., Wieghardt, K. (2013). Electronic Structures of Homoleptic [Tris(2,2'-bipyridine)M]ⁿ Complexes of the Early Transition Metals (M = Sc, Y, Ti, Zr, Hf, V, Nb, Ta; n=1+, 0, 1-, 2-, 3-): An Experimental and Density Functional Theoretical Study Inorganic Chemistry 52(4), 2242-2256. https://doi.org/10.1021/ic302799s
Lindsay, S., Lo, S.K., Maguire, O.R., Bill, E., Probert, M.R., Sproules, S., Hess, C.R. (2013). Syntheses and Electronic Structure of Bimetallic Complexes Containing a Flexible Redox-Active Bridging Ligand Inorganic Chemistry 52(2), 898-909. https://doi.org/10.1021/ic302087f
Riplinger, C., Neese, F. (2013). An efficient and near linear scaling pair natural orbital based local coupled cluster method Journal of Chemical Physics 138(3), 34106. https://doi.org/10.1063/1.4773581
Pandelia, M.E., Bykov, D., Izsák, R., Infossi, P., Giudici-Orticoni, M.T., Bill, E., Neese, F., Lubitz, W. (2013). Electronic structure of the unique [4Fe-3S] cluster in O₂-tolerant hydrogenases characterized by ⁵⁷Fe Mossbauer and EPR spectroscopy Proceedings of the National Academy of Sciences of the United States of America 110(2), 483-488. https://doi.org/10.1073/pnas.1202575110
Jana, A., Weyhermüller, T., Mohanta, S. (2013). Metal complex analogues of crown ethers as the preorganized motif to stabilize aquated proton in solid state CrystEngComm 15(20), 4099-4106. https://doi.org/10.1039/c3ce27075k
Kamali, S., Wang, H.X., Mitra, D., Ogata, H., Lubitz, W., Manor, B.C., Rauchfuss, T.B., Byrne, D, Bonnefoy, V., Jenney, F.E., Adams, M.W.W., Yoda, Y., Alp, E., Zhao, J.Y., Cramer, S.P. (2013). Observation of the Fe−CN and Fe−CO Vibrations in the Active Site of [NiFe] Hydrogenase by Nuclear Resonance Vibrational Spectroscopy Angewandte Chemie International Edition 52(2), 724-728. https://doi.org/10.1002/anie.201204616 Front Cover
Meyer, S., Klawitter, I., Demeshko, S., Bill, E., Meyer, F. (2013). A Tetracarbene-Oxoiron(IV) Complex Angewandte Chemie International Edition 52(3), 901-905. https://doi.org/10.1002/anie.201208044
Rudd, P.A., Liu, S.S., Planas, N., Bill, E., Gagliardi, L, Lu, CC. (2013). Multiple Metal-Metal Bonds in Iron-Chromium Complexes Angewandte Chemie International Edition 52(16), 4449-4452. https://doi.org/10.1002/anie.201208686
Zadrozny, J.M., Atanasov, M., Bryan, A.M., Lin, C.Y., Rekken, B.D., Power, P.P., Neese, F., Long, J.R. (2013). Slow magnetization dynamics in a series of two-coordinate iron(II) complexes Chemical Science 4(1), 125-138. https://doi.org/10.1039/c2sc20801f
Atanasov, M., Zadrozny, J.M., Long, J.R., Neese, F. (2013). A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron(II) complexes with single-molecule magnet behavior Chemical Science 4(1), 139-156. https://doi.org/10.1039/c2sc21394j
Katsounaros, I., Schneider, W.B., Meier, J.C., Benedikt, U., Biedermann, P.U., Cuesta, A., Auer, A.A., Mayrhofer, K.J.J. (2013). The impact of spectator species on the interaction of H₂O₂ with platinum-implications for the oxygen reduction reaction pathways Physical Chemistry Chemical Physics 15(21), 8058-8068. https://doi.org/10.1039/c3cp50649e
Lima, F.A., Bjornsson, R., Weyhermüller, T., Chandrasekaran, P., Glatzel, P., Neese, F., DeBeer, S. (2013). High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory Physical Chemistry Chemical Physics 15(48), 20911-20920. https://doi.org/10.1039/c3cp53133c
Savitsky, A., Grishin, Y., Rakhmatullin, R., Reijerse, E., Lubitz, W. (2013). An improved coupling design for high-frequency TE011 electron paramagnetic resonance cavities Review of Scientific Instruments 84(1), 14704. https://doi.org/10.1063/1.4788735
Atanasov, M., Surawatanawong, P., Wieghardt, K., Neese, F. (2013). A theoretical study of zero-field splitting in Fe(IV)S₆ (S=1) and Fe(III)S₆ (S=1/2) core complexes, [Fe^IV(Et₂dtc)_3−n(mnt)_n]⁽ⁿ⁻¹⁾⁻ and [Fe^III(Et₂dtc)_3−n(mnt)_n]ⁿ⁻ (n = 0, 1, 2, 3): The origin of the magnetic anisotropy Coordination Chemistry Reviews 257(1), 27-41. https://doi.org/10.1016/j.ccr.2012.05.017
Bräutigam, L., Johansson, C., Kubsch, B., McDonough, M.A., Bill, E., Holmgren, A., Berndt, C. (2013). An unusual mode of iron–sulfur-cluster coordination in a teleost glutaredoxin Biochemical and Biophysical Research Communications 436(3), 491-496. https://doi.org/10.1016/j.bbrc.2013.05.132
Holzwarth, A.R., Lenk, D., Jahns, P. (2013). On the analysis of non-photochemical chlorophyll fluorescence quenching curves: I. Theoretical considerations Biochimica et Biophysica Acta (BBA) – Bioenergetics 1827(6), 786-792. https://doi.org/10.1016/j.bbabio.2013.02.011
Joya, K.S., de Groot, H.J.M. (2013). Electrochemical in situ surface enhanced Raman spectroscopic characterization of a trinuclear ruthenium complex, Ru‐red Journal of Raman Spectroscopy 44(8), 1195-1199. https://doi.org/10.1002/jrs.4329
Kundu, S., Pfaff, F.F., Miceli, E., Zaharieva, I., Herwig, C., Yao, S., Farquhar, E.R., Kuhlmann, U., Bill, E., Hildebrandt, P., Dau, H., Driess, M., Limberg, C., Ray, K. (2013). A High‐Valent Heterobimetallic [Cu^III(μ‐O)₂Ni^III]²⁺ Core with Nucleophilic Oxo Groups Angewandte Chemie International Edition 51(21), 5622-5626. https://doi.org/10.1002/anie.201300861 Front Cover
Losi, A., Gärtner, W., Raffelberg, S., Zanacchi, F.C., Bianchini, P., Diaspro, A., Mandalari, C., Abbruzzetti, S., Viappiani, C. (2013). A photochromic bacterial photoreceptor with potential for super-resolution microscopy Photochemical & Photobiological Sciences 12(2), 231-235. https://doi.org/10.1039/C2PP25254F
Morgenstern, B., Neis, C., Zaschka, A., Romba, J., Weyhermüller, T., Hegetschweiler, K. (2013). Formation and Base Hydrolysis of Oxidimethaneamine Bridges in Co^III–Amine Complexes Inorganic Chemistry 52(20), 12080-12097. https://doi.org/10.1021/ic4019053
Pal, S., Jadhav, M., Weyhermüller, T., Patil, Y., Nethaji, M., Kasabe, U., Kathawate, L., Konkimalla, V.B., Salunke-Gawali, S. (2013). Molecular structures and antiproliferative activity of side-chain saturated and homologated analogs of 2-chloro-3-(n-alkylamino)-1,4-napthoquinone Journal of Molecular Structure 1049, 355-361. https://doi.org/10.1016/j.molstruc.2013.06.062
Pandit, A., Ocakoglu, K., Buda, F., van Marle, T., Holzwarth, A.R., de Groot, H.J.M. (2013). Structure Determination of a Bio-Inspired Self-Assembled Light-Harvesting Antenna by Solid-State NMR and Molecular Modeling The Journal of Physical Chemistry B 117(38), 11292-11298. https://doi.org/10.1021/jp402210x
Pandit, A., Reus, M., Morosinotto, T., Bassi, R., Holzwarth, A.R., de Groot, H.J.M. (2013). An NMR comparison of the light-harvesting complex II (LHCII) in active and photoprotective states reveals subtle changes in the chlorophyll a ground-state electronic structures Biochimica et Biophysica Acta (BBA) – Bioenergetics 1827(6), 738-744. https://doi.org/10.1016/j.bbabio.2013.02.015
Retegan, M., Collomb, M.-N., Neese, F., Duboc, C. (2013). combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit Physical Chemistry Chemical Physics 15(1), 223-234. https://doi.org/10.1039/C2CP42955A
Lubitz, W., Cox, N. (2013). Wie Pflanzen Wasser spalten Spektrum 9, 34-43. https://www.spektrum.de/magazin/wie-pflanzen-wasser-spalten/1199285
Thapper, A., Styring, S., Saracco, G., Rutherford, A.W., Robert, B., Magnuson, A., Lubitz, W., Llobet, A., Kurz, P., Holzwarth, A., Fiechter, S., de Groot, H., Campagna, S., Braun, A., Bercegol, H., Artero, V. (2013). Artificial Photosynthesis for Solar Fuels – an Evolving Research Field within AMPEA, a Joint Programme of the European Energy Research Alliance Green 3(1), 43-57. https://doi.org/10.1515/green-2013-0007
Lubitz, W., Cox, N. (2013). Molecular Concepts of Water Splitting: Nature's Approach Green 3(5-6), 235-263. https://doi.org/10.1515/green-2013-0027
Selvaraj, B., Pierik, A.J., Bill. E., Martins, B.M. (2013). 4-Hydroxyphenylacetate decarboxylase activating enzyme catalyses a classical S-adenosylmethionine reductive cleavage reaction Journal of Biological Inorganic Chemistry 18, 633-643. https://doi.org/10.1007/s00775-013-1008-2
Blusch, L.K., Craigo, K.E., Martin-Diaconescu, V., McQuarters, A.B., Bill, E., Dechert, S., DeBeer, S., Lehnert, N., Meyer, F. (2013). Hidden Non-Innocence in an Expanded Porphyrin: Electronic Structure of the Siamese-Twin Porphyrin’s Dicopper Complex in Different Oxidation States Journal of the American Chemical Society 135(37), 13892-13899. https://doi.org/10.1021/ja406176e

Book chapters

Neese, F. (2013). Introduction to Ligand Field Theory Practical Approaches to Biological Inorganic Chemistry 23-51. https://doi.org/10.1016/B978-0-444-56351-4.00002-6
Lubitz, W., Ogata, H. (2013). Hydrogenases, Structure and Function Encyclopedia of Biological Chemistry 562-567. https://doi.org/10.1016/B978-0-12-378630-2.00205-X
DeBeer, S., Neese, F. (2013). X-ray Spectroscopy Comprehensive Inorganic Chemistry II Chapter 9.16. 427-439. https://doi.org/10.1016/B978-0-08-097774-4.00918-9