Publikationen / Publications

2015

Journals

  • Tang K., Ding W.-L., Höppner A., Zhao C., Zhang L., Hontani Y., Kennis J.T.M., Gärtner W., Scheer H., Zhou M., Zhao K.-H. (2015). The terminal phycobilisome emitter, Lcm: A lightharvesting pigment with a phytochrome chromophore Proceedings of the National Academy of Sciences of the United States of America 112(52), 15880-15885. https://doi.org/10.1073/pnas.1519177113 
  • Botan A., Favela-Rosales F., Fuchs P.F.J., Javanainen M., Kanduč M., Kulig W., Lamberg A., Loison C., Lyubartsev A., Miettinen M.S., Monticelli L., Määttä J., Ollila O.H.S., Retegan M., Róg T., Santuz H., Tynkkynen J. (2015). Toward Atomistic Resolution Structure of Phosphatidylcholine Headgroup and Glycerol Backbone at Different Ambient Conditions Journal of Physical Chemistry B 119(49), 15075-15088. https://doi.org/10.1021/acs.jpcb.5b04878
  • England J., Bill E., Weyhermüller T., Neese F., Atanasov M., Wieghardt K. (2015). Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2′:6′,2″-Terpyridine, 2,2′-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study Inorganic Chemistry 54(24), 12002-12018. https://doi.org/10.1021/acs.inorgchem.5b02415
  • Braslavsky S.E. (2015). 16th International Congress on Photobiology (Photobiology-16): Conference Editor's Notes Pure and Applied Chemistry 87(11-12), 1071-1073. https://doi.org/10.1515/pac-2015-5008
  • Schlögl R. (2015). Green: Editorial Green 5(1-6), 3-5. https://doi.org/10.1515/green-2015-0023
  • Ristig S., Cibura N., Strunk J. (2015). Manganese Oxides in Heterogeneous (Photo)Catalysis: Possibilities and Challenges Green 5(1-6), 23-41. https://doi.org/10.1515/green-2015-0010
  • Yi Y., Tornow J., Willinger E., Willinger M.G., Ranjan C., Schlögl R. (2015). Electrochemical Degradation of Multiwall Carbon Nanotubes at High Anodic Potential for Oxygen Evolution in Acidic Media ChemElectroChem 2(12), 1929-1937. https://doi.org/10.1002/celc.201500268 Inside Back Cover
  • Auer A.A., Cap S., Antonietti M., Cherevko S., Deng X., Papakonstantinou G., Sundmacher K., Brüller S., Antonyshyn I., Dimitratos N., Davis R.J., Böhm K.-H., Fechler N., Freakley S., Grin Y., Gunnoe B.T., Haj-Hariri H., Hutchings G., Liang H., Mayrhofer K.J.J., Müllen K., Neese F., Ranjan C., Sankar M., Schlögl R., Schüth F., Spanos I., Stratmann M., Tüysüz H., Vidakovic-Koch T., Yi Y., Zangari G. (2015). MAXNET Energy - Focusing Research in Chemical Energy Conversion on the Electrocatlytic Oxygen Evolution Green 5(1-6), 7-21. http://doi.org/10.1515/green-2015-0021
  • Decaneto E., Suladze S., Rosin C., Havenith M., Lubitz W., Winter R. (2015). Pressure and Temperature Effects on the Activity and Structure of the Catalytic Domain of Human MT1-MMP Biophysical Journal 109(11), 2371-2381. https://doi.org/10.1016/j.bpj.2015.10.023 
  • Velasco-Velez J.J., Pfeifer V., Hävecker M., Weatherup R.S., Arrigo R., Chuang C.-H., Stotz E., Weinberg G., Salmeron M., Schlögl R., Knop-Gericke A. (2015). Photoelectron Spectroscopy at the Graphene-Liquid Interface Reveals the Electronic Structure of an Electrodeposited Cobalt/Graphene Electrocatalyst Angewandte Chemie - International Edition 54(48), 14554 14558. https://doi.org/10.1002/anie.201506044
  • Saitow M., Kurashige Y., Yanai T. (2015). Fully internally contracted multireference configuration interaction theory using density matrix renormalization group: A reduced-scaling implementation derived by computer-aided tensor factorization Journal of Chemical Theory and Computation 11(11), 5120-5131. https://doi.org/10.1021/acs.jctc.5b00270
  • Zalibera M., Machata P., Clikeman T.T., Rosenkranz M., Strauss S.H., Boltalina O.V., Popov A.A. (2015). 19F NMR-, ESR-, and vis-NIR-spectroelectrochemical study of the unconventional reduction behaviour of a perfluoroalkylated fullerene: Dimerization of the C70(CF3)10-radical anion Analyst 140(21), 7209-7216. https://doi.org/10.1039/c5an01129a
  • Krewald V., Neese F., Pantazis D.A. (2015). Resolving the Manganese Oxidation States in the Oxygen-evolving Catalyst of Natural Photosynthesis Israel Journal of Chemistry 55(11-12), 1219-1232. https://doi.org/10.1002/ijch.201500051
  • Carić D., Rakvin B., Kveder M., Junker K., Walde P., Reijerse E. (2015). A multifrequency EPR study of poly(PADPA) synthesized with Trametes versicolor laccase from the aniline dimer p-aminodiphenylamine (PADPA) in the presence of anionic vesicles Current Applied Physics 15, 1516-1520. https://doi.org/10.1016/j.cap.2015.08.023
  • Qi W., Liu W., Guo X., Schlögl R., Su D. (2015). Oxidative Dehydrogenation on Nanocarbon: Intrinsic Catalytic Activity and Structure-Function Relationships Angewandte Chemie - International Edition 54(46), 13682-13685. https://doi.org/10.1002/anie.201505818
  • Bordignon E., Nalepa A.I., Savitsky A., Braun L., Jeschke G. (2015). Changes in the Microenvironment of Nitroxide Radicals around the Glass Transition Temperature Journal of Physical Chemistry B 119(43), 13797-13806. https://doi.org/10.1021/acs.jpcb.5b04104
  • Gao Q., Ranjan C., Pavlovic Z., Blume R., Schlögl R. (2015). Enhancement of Stability and Activity of MnOx/Au Electrocatalysts for Oxygen Evolution through Adequate Electrolyte Composition ACS Catalysis 5(12), 7265-7275. https://doi.org/10.1021/acscatal.5b01632
  • Suturina E.A., Maganas D., Bill E., Atanasov M., Neese F. (2015). Magneto-Structural Correlations in a Series of Pseudotetrahedral [CoII(XR)4]2- Single Molecule Magnets: An ab Initio Ligand Field Study Inorganic Chemistry 54(20), 9948-9961. https://doi.org/10.1021/acs.inorgchem.5b01706
  • Beckwith M.A., Ames W., Vila F.D., Krewald V., Pantazis D.A., Mantel C., Pécaut J., Gennari M., Duboc C., Collomb M.-N., Yano J., Rehr J.J., Neese F., DeBeer S. (2015). How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II Journal of the American Chemical Society 137(40), 12815-12834. https://doi.org/10.1021/jacs.5b00783
  • Meyer S., Krahe O., Kupper C., Klawitter I., Demeshko S., Bill E., Neese F., Meyer F. (2015). A trans-1,2 End-On Disulfide-Bridged Iron-Tetracarbene Dimer and Its Electronic Structure Inorganic Chemistry 54(20), 9770-9776. https://doi.org/10.1021/acs.inorgchem.5b01446
  • Stavretis S.E., Atanasov M., Podlesnyak A.A., Hunter S.C., Neese F., Xue Z.-L. (2015). Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings Inorganic Chemistry 54(20), 9790-9801. https://doi.org/10.1021/acs.inorgchem.5b01505
  • Čorić I., Mercado B.Q., Bill E., Vinyard D.J., Holland P.L. (2015). Binding of dinitrogen to an iron-sulfur-carbon site Nature 526, 96-99. doi.org/10.1038/nature15246
  • Itkis D.M., Velasco-Velez J.J., Knop-Gericke A., Vyalikh A., Avdeev M.V., Yashina L.V. (2015). Probing Operating Electrochemical Interfaces by Photons and Neutrons ChemElectroChem 2(10), 1427-1445. https://doi.org/10.1002/celc.201500155
  • Pollock C.J., DeBeer S. (2015). Insights into the Geometric and Electronic Structure of Transition Metal Centers from Valence-to-Core X-ray Emission Spectroscopy Accounts of Chemical Research 48(11), 2967-2975. https://doi.org/10.1021/acs.accounts.5b00309
  • Kiesel S., Wätzlich D., Lange C., Reijerse E., Bröcker M.J., Rüdiger W., Lubitz W., Scheer H., Moser J., Jahn D. (2015). Iron-sulfur cluster-dependent catalysis of chlorophyllide a oxidoreductase from Roseobacter denitrificans Journal of Biological Chemistry 290(2), 1141-1154. https://doi.org/10.1074/jbc.M114.617761
  • Liakos D.G., Neese F. (2015). Is It Possible to Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory Journal of Chemical Theory and Computation 11(9), 4054-4063. https://doi.org/10.1021/acs.jctc.5b00359
  • Losi A., Mandalari C., Gärtner W. (2015). The Evolution and Functional Role of Flavin-based Prokaryotic Photoreceptors Photochemistry and Photobiology 91(5), 1021-1031. https://doi.org/10.1111/php.12489 
  • Kraiselburd I., Gutt A., Losi A., Gärtner W., Orellano E.G. (2015). Functional Characterization of a LOV-Histidine Kinase Photoreceptor from Xanthomonas citri subsp. citri Photochemistry and Photobiology 91(5), 1123-1132. https://doi.org/10.1111/php.12493
  • Akimov A., Masitov A., Korchagin D., Chapyshev S., Misochko E., Savitsky A. (2015). W-band EPR studies of high-spin nitrenes with large spin-orbit contribution to zero-field splitting Journal of Chemical Physics 143(8), 84313. https://doi.org/10.1063/1.4929589
  • Al-Afyouni M.H., Suturina E., Pathak S., Atanasov M., Bill E., Derosha D.E., Brennessel W.W., Neese F., Holland P.L. (2015). Spin Isomers and Ligand Isomerization in a Three-Coordinate Cobalt(I) Carbonyl Complex Journal of the American Chemical Society 137(33), 10689-10699. https://doi.org/10.1021/jacs.5b06078
  • Slavov C., Xu X., Zhao K.-H., Gärtner W., Wachtveitl J. Detailed insight into the ultrafast photoconversion of the cyanobacteriochrome Slr1393 from Synechocystis sp. Biochimica et Biophysica Acta - Bioenergetics 1847(10), 1335-1344. https://doi.org/10.1016/j.bbabio.2015.07.013
  • Ogata H., Krämer T., Wang H., Schilter D., Pelmenschikov V., van Gastel M., Neese F., Rauchfuss T.B., Gee L.B., Scott A.D., Yoda Y., Tanaka Y., Lubitz W., Cramer S.P. (2015). Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy Nature Communications 6, 7890. https://doi.org/10.1038/ncomms8890
  • Mondal B., Neese F., Ye S. (2015). Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study Inorganic Chemistry 54(15), 7192-7198. https://doi.org/10.1021/acs.inorgchem.5b00469
  • Tang K., Knipp M., Liu B.-B., Cox N., Stabel R., He Q., Zhou M., Scheer H., Zhao K.-H., Gärtner W. (2015). Redox-dependent ligand switching in a sensory heme-binding GAF domain of the cyanobacterium Nostoc sp. PCC7120 Journal of Biological Chemistry 290, 19067-19080. https://doi.org/10.1074/jbc.M115.654087
  • Kochem A., Gellon G., Jarjayes O., Philouze C., Du Moulinet D'Hardemare A., van Gastel M., Thomas F. (2015). Nickel(II) radical complexes of thiosemicarbazone ligands appended by salicylidene, aminophenol and aminothiophenol moieties Dalton Transactions 44(28), 12743-12756. https://doi.org/10.1039/c5dt00944h
  • Kunkes E.L., Studt F., Abild-Pedersen F., Schlögl R., Behrens M. (2015). Hydrogenation of CO2 to methanol and CO on Cu/ZnO/Al2O3: Is there a common intermediate or not? Journal of Catalysis 328, 43-48. https://doi.org/10.1016/j.jcat.2014.12.016
  • Pinski P., Riplinger C., Valeev E.F., Neese F. (2015). Sparse maps - A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals Journal of Chemical Physics 143(3), 34108. https://doi.org/10.1063/1.4926879
  • Weber K., Weyhermüller T., Bill E., Erdem Ö.F., Lubitz W. (2015). Design and Characterization of Phosphine Iron Hydrides: Toward Hydrogen-Producing Catalysts Inorganic Chemistry 54(14), 6928-6937. https://doi.org/10.1021/acs.inorgchem.5b00911
  • Barnett B.R., Labios L.A., Moore C.E., England J., Rheingold A.L., Wieghardt K., Figueroa J.S. (2015). Solution Dynamics of Redox Noninnocent Nitrosoarene Ligands: Mapping the Electronic Criteria for the Formation of Persistent Metal-Coordinated Nitroxide Radicals Inorganic Chemistry 54(14), 7110-7121. https://doi.org/10.1021/acs.inorgchem.5b01252
  • Kochem A., O'Hagan M., Wiedner E.S., van Gastel M. (2015). Combined Spectroscopic and Electrochemical Detection of a NiI⋯H-N Bonding Interaction with Relevance to Electrocatalytic H2 Production Chemistry - A European Journal 21(29), 10338-10347. https://doi.org/10.1002/chem.201500954
  • Law Y.T., Zafeiratos S., Neophytides S.G., Orfanidi A., Costa D., Dintzer T., Arrigo R., Knop-Gericke A., Schlögl R., Savinova E.R. (2015). In situ investigation of dissociation and migration phenomena at the Pt/electrolyte interface of an electrochemical cell Chemical Science 6(10), 5635-5642. https://doi.org/10.1039/c5sc01421b
  • Barilone J.L., Ogata H., Lubitz W., van Gastel M. (2015). Structural differences between the active sites of the Ni-A and Ni-B states of the [NiFe] hydrogenase: An approach by quantum chemistry and single crystal ENDOR spectroscopy Physical Chemistry Chemical Physics 17(24), 16204-16212. https://doi.org/10.1039/c5cp01322d
  • Kirchner B., Neese F. (2015). Editorial: Theoretical chemistry developments: From electronic structure to simulations Physical Chemistry Chemical Physics 17(22), 14268-14269. https://doi.org/10.1039/c5cp90040a
  • Fang H., Jing H.Z., Ge H., Brothers P.J., Fu X., Ye S. (2015). The Mechanism of E-H (E = N, O) Bond Activation by a Germanium Corrole Complex: A Combined Experimental and Computational Study Journal of the American Chemical Society 137(22), 7122-7127. https://doi.org/10.1021/jacs.5b01121
  • Kowalska J., DeBeer S. (2015). The role of X-ray spectroscopy in understanding the geometric and electronic structure of nitrogenase Biochimica et Biophysica Acta - Molecular Cell Research 1853(6), 1406-1415. https://doi.org/10.1016/j.bbamcr.2014.11.027
  • Wolff C., Gottschlich A., England J., Wieghardt K., Saak W., Haase D., Beckhaus R. (2015). Molecular and Electronic Structures of Mononuclear and Dinuclear Titanium Complexes Containing π-Radical Anions of 2,2′-Bipyridine and 1,10-Phenanthroline: An Experimental and DFT Computational Study Inorganic Chemistry 54(10), 4811-4820. https://doi.org/10.1021/acs.inorgchem.5b00285
  • Kühl S., Schumann J., Kasatkin I., Hävecker M., Schlögl R., Behrens M. (2015). Ternary and quaternary Cr or Ga-containing ex-LDH catalysts - Influence of the additional oxides onto the microstructure and activity of Cu/ZnAl2O4 catalysts Catalysis Today 246, 92-100. https://doi.org/10.1016/j.cattod.2014.08.029 
  • Liakos D.G., Neese F. (2015). Domain based pair natural orbital coupled cluster studies on linear and folded alkane chains Journal of Chemical Theory and Computation 11(5), 2137-2143. doi.org/10.1021/acs.jctc.5b00265
  • Lüken A., Muhler M., Strunk J. (2015). On the role of gold nanops in the selective photooxidation of 2-propanol over Au/TiO2 Physical Chemistry Chemical Physics 17(16), 10391-10397. https://doi.org/10.1039/c4cp05423g
  • Ogata H., Nishikawa K., Lubitz W. (2015). Hydrogens detected by subatomic resolution protein crystallography in a [NiFe] hydrogenase Nature 520, 571-574. https://doi.org/10.1038/nature14110
  • Yao S.A., Martin-Diaconescu V., Infante I., Lancaster K.M., Götz A.W., DeBeer S., Berry J.F. (2015). Electronic structure of Ni2E2 complexes (E = S, Se, Te) and a global analysis of M2E2 compounds: A case for quantized E2n- oxidation levels with n= 2, 3, or 4 Journal of the American Chemical Society 137(15), 4993-5011. https://doi.org/10.1021/ja511607j
  • Kveder M., Rakvin B., Jokić M., Reijerse E. (2015). A comparative study of electron spin decoherence at X- and W-band frequencies as a function of local disorder Journal of Non-Crystalline Solids 414, 27-32. https://doi.org/10.1016/j.jnoncrysol.2015.02.003 
  • Liakos D.G., Sparta M., Kesharwani M.K., Martin J.M.L., Neese F. (2015). Exploring the accuracy limits of local pair natural orbital coupled-cluster theory Journal of Chemical Theory and Computation 11(4), 1525-1539. https://doi.org/10.1021/ct501129s
  • De Sancho D., Kubas A., Wang P.-H., Blumberger J., Best R.B. (2015). Identification of mutational hot spots for substrate diffusion: Application to myoglobin Journal of Chemical Theory and Computation 11(4), 1919-1927. https://doi.org/10.1021/ct5011455
  • Lunkenbein T., Schumann J., Behrens M., Schlögl R., Willinger M.G. (2015). Formation of a ZnO Overlayer in Industrial Cu/ZnO/Al2O3 Catalysts Induced by Strong Metal-Support Interactions Angewandte Chemie - International Edition 54(15), 4544-4548. https://doi.org/10.1002/anie.201411581
  • Mondal B., Song J., Neese F., Ye S. (2015). Bio-inspired mechanistic insights into CO2 reduction Current Opinion in Chemical Biology 25, 103-109. https://doi.org/10.1016/j.cbpa.2014.12.022
  • Zakharova G.V., Zhizhimov D.A., Sazonov S.K., Avakyan V.G., Gromov S.P., Görner H., Chibisov A.K. (2015). Photoprocesses of alkyl meso-thiacarbocyanine dyes in the presence of cucurbit[7]uril Journal of Photochemistry and Photobiology A: Chemistry 302, 69-77. https://doi.org/10.1016/j.jphotochem.2015.01.011
  • Tomson N.C., Williams K.D., Dai X., Sproules S., DeBeer S., Warren T.H., Wieghardt K. (2015). Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal-ligand interactions Chemical Science 6(4), 2474-2487. https://doi.org/10.1039/c4sc03294b
  • He C.M., Howes B.D., Smulevich G., Rumpel S., Reijerse E.J., Lubitz W., Cox N., Knipp M. (2015). Nitrite dismutase reaction mechanism: Kinetic and spectroscopic investigation of the interaction between nitrophorin and nitrite Journal of the American Chemical Society 137(12), 4141-4150. https://doi.org/10.1021/ja512938u
  • Kochem A., Weyhermüller T., Neese F., van Gastel M. (2015). EPR and quantum chemical investigation of a bioinspired hydrogenase model with a redox-active ligand in the first coordination sphere Organometallics 34(5), 995-1000. https://doi.org/10.1021/acs.organomet.5b00039
  • Schlögl R. (2015). Heterogeneous catalysis Angewandte Chemie - International Edition 54(11), 3465-3520. https://doi.org/10.1002/anie.201410738
  • Masters S.L., Robertson H.E., Wann D.A., Hölbling M., Hassler K., Bjornsson R., Wallevik S.Ó., Arnason I. (2015). Molecular structure of 1,2-bis(trifluoromethyl)-1,1,2,2-tetramethyldisilane in the gas, liquid, and solid phases: Unusual conformational changes between phases Journal of Physical Chemistry A 119(9), 1600-1608. https://doi.org/10.1021/jp507744u
  • Krewald V., Retegan M., Cox N., Messinger J., Lubitz W., DeBeer S., Neese F., Pantazis D.A. (2015). Metal oxidation states in biological water splitting Chemical Science 6(3), 1676-1695. https://doi.org/10.1039/c4sc03720k
  • Siebel J.F., Adamska-Venkatesh A., Weber K., Rumpel S., Reijerse E., Lubitz W. (2015). Hybrid [FeFe]-hydrogenases with modified active sites show remarkable residual enzymatic activity Biochemistry 54(7), 1474-1483. https://doi.org/10.1021/bi501391d
  • Shylin S.I., Gural’skiy I.A., Bykov D., Demeshko S., Dechert S., Meyer F., Hauka M., Fritsky I.O. (2015). Iron (II) isothiocyanate complexes with substituted pyrazines: Experimental and theoretical views on their electronic structure Polyhedron 87, 147-155. https://doi.org/10.1016/j.poly.2014.11.016 
  • Martin-Diaconescu V., Gennari M., Gerey B., Tsui E., Kanady J., Tran R., Pécaut J., Maganas D., Krewald V., Gouré E., Duboc C., Yano J., Agapie T., Collomb M.-N., DeBeer S. (2015). Ca K-edge XAS as a probe of calcium centers in complex systems Inorganic Chemistry 54 (4), 1283 1292 https://doi.org/10.1021/ic501991e Cover
  • Schweinfurth D., Sommer M.G., Atanasov M., Demeshko S., Hohloch S., Meyer F., Neese F., Sarkar B. (2015). The ligand field of the azido ligand: Insights into bonding parameters and magnetic anisotropy in a Co(II)-azido complex Journal of the American Chemical Society 137(5), 1993-2005. https://doi.org/10.1021/ja512232f
  • Kochem A., Bill E., Neese F., van Gastel M. (2015). Mössbauer and computational investigation of a functional [NiFe] hydrogenase model complex Chemical Communications 51(11), 2099-2102. https://doi.org/10.1039/c4cc09035g
  • Decaneto E., Abbruzzetti S., Heise I., Lubitz W., Viappiani C., Knipp M. (2015). A caged substrate peptide for matrix metalloproteinases Photochemical and Photobiological Sciences 14(2), 300-307. https://doi.org/10.1039/c4pp00297k
  • Pennacchietti F., Losi A., Xu X.-L., Zhao K.-H., Gärtner W., Viappiani C., Cella F., Diaspro A., Abbruzzetti S. (2015). Photochromic conversion in a red/green cyanobacteriochrome from Synechocystis PCC6803: Quantum yields in solution and photoswitching dynamics in living E. coli cells Photochemical and Photobiological Sciences 14(2), 229-237. https://doi.org/10.1039/c4pp00337c
  • Nick T.U., Lee W., Koßmann S., Neese F., Stubbe J., Bennati M. (2015). Hydrogen bond network between amino acid radical intermediates on the proton-coupled electron transfer pathway of E. coli α2 ribonucleotide reductase Journal of the American Chemical Society 137(1), 289-298. https://doi.org/10.1021/ja510513z
  • Wang M., England J., Weyhermüller T., Wieghardt K. (2015). Electronic structures of "low-valent" neutral complexes [NiL2]0 (S = 0; L = bpy, phen, tpy) - An experimental and DFT computational study (2015). European Journal of Inorganic Chemistry 2015(9), 1511-1523. https://doi.org/10.1002/ejic.201403144
  • Ricci A., Dramis L., Shah R., Gärtner W., Losi A. (2015). Visualizing the relevance of bacterial blue- and red-light receptors during plant-pathogen interaction Environmental Microbiology Reports 7(5), 795-802. https://doi.org/10.1111/1758-2229.12320
  • Wang H.X., Yoda Y., Ogata H., Tanaka Y., Lubitz W. (2015). A strenuous experimental journey searching for spectroscopic evidence of a bridging nickel-iron-hydride in [NiFe] hydrogenase Journal of Synchrotron Radiation 22, 1334-1344. https://doi.org/10.1107/S1600577515017816
  • Barnett B.R., Moore C.E., Chandrasekaran P., Sproules S., Rheingold A.L., DeBeer S., Figueroa J.S. (2015). Metal-only Lewis pairs between group 10 metals and Tl(I) or Ag(I): Insights into the electronic consequences of Z-type ligand binding Chemical Science 6(12), 7169-7178. https://doi.org/10.1039/c5sc03104d
  • Datta,D., Gauss, J. (2015). Spin densities within a unitary group based spin-adapted open-shell coupled-cluster theory: Analytic evaluation of isotropic hyperfine-coupling constants for the combinatoric open-shell coupled-cluster scheme The Journal of Chemical Physics 143, 011101. https://doi.org/10.1063/1.4923436
  • Arrigo, R., Schuster, M.E., Xie, Z.L., Yi, Y.M., Wowsnick, G., Sun, L.L., Hermann, K.E., Friedrich, M., Kast, P., Hävecker, M., Knop-Gericke, A., Schlögl, R. (2015). Nature of the N-Pd Interaction in Nitrogen-Doped Carbon Nanotube Catalysts ACS Catalysis 5(5), 2740-2753. https://doi.org/10.1021/acscatal.5b00094
  • Rees, J.A., Bjornsson, R., Schlesier, J., Sippel, D., Einsle, O., DeBeer, S. (2015). The Fe-V Cofactor of Vanadium Nitrogenase Contains an Interstitial Carbon Atom Angewandte Chemie Internation Edition 54(45), 13249-13252. https://doi.org/10.1002/anie.201505930 
  • Rodriguez-Maciá, P., Dutta, A., Lubitz, W., Shaw, W.J., Rüdiger, O. (2015). Direct Comparison of the Performance of a Bio-inspired Synthetic Nickel Catalyst and a [NiFe]-Hydrogenase, Both Covalently Attached to Electrodes Angewandte Chemie Internation Edition 54(42), 12303-12307. https://doi.org/10.1002/anie.201502364
  • Oughli, A.A., Conzuelo, F., Winkler, M., Happe, T., Lubitz, W., Schuhmann, W., Rüdiger, O., Plumere, N. (2015). A Redox Hydrogel Protects the O2-Sensitive [FeFe]-Hydrogenase from Chlamydomonas reinhardtii from Oxidative Damage Angewandte Chemie Internation Edition 54(42), 12329-12333. https://doi.org/10.1002/anie.201502776
  • Lunkenbein, T., Girgsdies, F., Wernbacher, A., Noack, J., Auffermann, G., Yasuhara, A., Klein-Hoffmann, A., Ueda, W., Eichelbaum, M., Trunschke, A., Schlögl, R., Willinger, M.G. (2015). Direct Imaging of Octahedral Distortion in a Complex Molybdenum Vanadium Mixed Oxide Angewandte Chemie Internation Edition 54(23), 6828-6831. https://doi.org/10.1002/anie.201502236
  • Schlögl, R. (2015). The Revolution Continues: Energiewende 2.0 Angewandte Chemie Internation Edition 54(15), 4436-4439. https://doi.org/10.1002/anie.201405876
  • Kindermann, N., Bill, E., Dechert, S., Demeshko, S., Reijerse, E.J., Meyer, F. (2015). A Ferromagnetically Coupled (S=1) Peroxodicopper(II) Complex Angewandte Chemie Internation Edition 54(6), 1738-1743. https://doi.org/10.1002/anie.201409709 Frontspiece
  • Schax, F., Suhr, S., Bill, E., Braun, B., Herwig, C., Limberg, C (2015). A Heterobimetallic Superoxide Complex formed through O2 Activation between Chromium(II) and a Lithium Cation Angewandte Chemie Internation Edition 54(4), 1352-1356. https://doi.org/10.1002/anie.201409294
  • Möbius, K., Savitsky, A., Nalepa, A., Malferrari, M., Francia, F., Lubitz, W., Venturoli, G. (2015). The Magic of Disaccharide Glass Matrices for Protein Function as Decoded by High-Field EPR and FTIR Spectroscopy Applied Magnetic Resonance 46(4), 435-464. https://doi.org/10.1007/s00723-014-0633-4
  • Barilone, J., Neese, F., van Gastel, M. (2015). Finding the Reactive Electron in Paramagnetic Systems: A Critical Evaluation of Accuracies for EPR Spectroscopy and Density Functional Theory Using 1,3,5-Triphenyl Verdazyl Radical as a Testcase Applied Magnetic Resonance 46(2), 117-139. https://doi.org/10.1007/s00723-014-0627-2
  • Song, C., Escobar, F.V., Xu, X.L., Narikawa, R., Ikeuchi, M., Siebert, F., Gärtner, W., Matysik, J., Hildebrandt, P. (2015). A Red/Green Cyanobacteriochrome Sustains Its Color Despite a Change in the Bilin Chromophore's Protonation State Biochemistry 54(38), 5839-5848. https://doi.org/10.1021/acs.biochem.5b00735
  • Kühl, S., Schumann, J., Kasatkin, I., Hävecker, M., Schlögl, R., Behrens, M. (2015). Ternary and quaternary Cr or Ga-containing ex-LDH catalysts-Influence of the additional oxides onto the microstructure and activity of Cu/ZnAl2O4 catalysts Catalysis Today 246, 92-100. https://doi.org/10.1016/j.cattod.2014.08.029 
  • Hidese, R., Ataka, K., Bill, E., Shima, S (2015). CuI and H2O2 Inactivate and FeII Inhibits [Fe]-Hydrogenase at Very Low Concentrations ChemBioChem 16(13), 1861-1865. https://doi.org/10.1002/cbic.201500318
  • Rumpel, S., Siebel, J.F., Diallo, M., Farès, C., Reijerse, E.J., Lubitz, W. (2015). Structural Insight into the Complex of Ferredoxin and [FeFe] Hydrogenase from Chlamydomonas reinhardtii ChemBioChem 16(11), 1663-1669. https://doi.org/10.1002/cbic.201500130
  • Studt, F., Behrens, M., Kunkes, E.L., Thomas, N., Zander, S., Tarasov, A., Schumann, J., Frei, E., Varley, J.B., Abild-Pedersen, F., Nørskov, J.K., Schlögl, R. (2015). The Mechanism of CO and CO2 Hydrogenation to Methanol over Cu-Based Catalysts ChemCatChem 7(7), 1105-1111. https://doi.org/10.1002/cctc.201500123 Back Cover
  • Roncaroli, F., Bill, E., Friedrich, B., Lenz, O., Lubitz, W., Pandelia, M.E. (2015). Cofactor composition and function of a H2-sensing regulatory hydrogenase as revealed by Mossbauer and EPR spectroscopy Chemical Science 6(8), 4495-4507. https://doi.org/10.1039/c5sc01560j 
  • Ye, S., Xue, G.Q., Krivokapic, I., Petrenko, T., Bill, E., Que, L., Neese, F. (2015). Magnetic circular dichroism and computational study of mononuclear and dinuclear iron(IV) complexes Chemical Science 6(5), 2909-2921. https://doi.org/10.1039/c4sc03268c
  • Oehlke, A., Auer, A.A., Schreiter, K., Friebe, N., Spange, S (2015). Highly Lewis Acidic Arylboronate Esters Capable of Colorimetric Turn-On Response Chemistry-A European Journal 21(49), 17890-17896. https://doi.org/10.1002/chem.201500835
  • Khaletskaya, K., Pougin, A., Medishetty, R., Rösler, C., Wiktor, C., Strunk, J., Fischer, R.A. (2015). Fabrication of Gold/Titania Photocatalyst for CO2 Reduction Based on Pyrolytic Conversion of the Metal-Organic Framework NH2-MIL-125(Ti) Loaded with Gold Nanoparticles Chemistry of Materials 27(21), 7248-7257. https://doi.org/10.1021/acs.chemmater.5b03017
  • Reiche, S., Kowalew, N., Schlögl, R. (2015). Influence of Synthesis pH and Oxidative Strength of the Catalyzing Acid on the Morphology and Chemical Structure of Hydrothermal Carbon ChemPhysChem 16(3), 579-587. https://doi.org/10.1002/cphc.201402834
  • Atanasov, M., Aravena, D., Suturina, E., Bill, E., Maganas, D., Neese, F. (2015). First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets Coordination Chemistry Reviews 289, 177-214. https://doi.org/10.1016/j.ccr.2014.10.015
  • Maxwell, L., Gómez-Coca, S., Weyhermüller, T., Panyella, D., Ruiz, E (2015). A trinuclear CuII complex with functionalized s-heptazine N-ligands: molecular chemistry from a g-C3N4 fragment Dalton Transactions 44(36), 15761-15763. https://doi.org/10.1039/c5dt02485d
  • Lutze, H.V., Bircher, S., Rapp, I., Kerlin, N., Bakkour, R., Geisler, M., von Sonntag, C., Schmidt, T.C. (2015). Degradation of Chlorotriazine Pesticides by Sulfate Radicals and the Influence of Organic Matter Environmental Science & Technology 49(3), 1673-1680. doi.org/10.1021/es503496u
  • Kitschke, P., Ruffer, T., Korb, M., Lang, H., Schneider, W.B., Auer, A.A., Mehring, M. (2015). Intramolecular C-O Insertion of a Germanium(II) Salicyl Alcoholate: A Combined Experimental and Theoretical Study European Journal of Inorganic Chemistry (33), 5467-5479. doi.org/10.1002/ejic.201501109
  • Kitschke, P., Mertens, L., Ruffer, T., Lang, H., Auer, A.A., Mehring, M. (2015). From a Germylene to an "Inorganic Adamantane": [{Ge4(μ-O)2(μ -OH)4}{W(CO)5}4]∙4THF European Journal of Inorganic Chemistry (30), 4996-5002. doi.org/10.1002/ejic.201500761
  • Wang, M., Weyhermüller, T., Wieghardt, K. (2015). Determining the Electronic Structure of a Series of [(phen)3M]0 (M = Ti, V, Mo) and [(pdi)2M]n+ (M = Cr, Mo) Complexes: Coordination of Neutral Ligands vs. π-Radical Anions European Journal of Inorganic Chemistry (20), 3246-3254. doi.org/10.1002/ejic.201500420
  • Clouston, L.J., Bernales, V., Cammarota, R.C., Carlson, R.K., Bill, E., Gagliardi, L., Lu, C.C. (2015). Heterobimetallic Complexes That Bond Vanadium to Iron, Cobalt, and Nickel Inorganic Chemistry 54(24), 11669-11679. doi.org/10.1021/acs.inorgchem.5b01631
  • Eisenhart, R.J., Carlson, R.K., Clouston, L.J., Young, V.G., Chen, Y.S., Bill, E., Gagliardi, L., Lu, C.C. (2015). Influence of Copper Oxidation State on the Bonding and Electronic Structure of Cobalt-Copper Complexes Inorganic Chemistry 54(23), 11330-11338. doi.org/10.1021/acs.inorgchem.5b01950
  • Thimm, W., Gradert, C., Broda, H., Wennmohs, F., Neese, F., Tuczek, F (2015). Free Reaction Enthalpy Profile of the Schrock Cycle Derived from Density Functional Theory Calculations on the Full [MoHIPTN3N] Catalyst Inorganic Chemistry 54(19), 9248-9255. doi.org/10.1021/acs.inorgchem.5b00787
  • Bykov, D., Neese, F. (2015). Six-Electron Reduction of Nitrite to Ammonia by Cytochrome c Nitrite Reductase: Insights from Density Functional Theory Studies Inorganic Chemistry 54(19), 9303-9316. doi.org/10.1021/acs.inorgchem.5b01506
  • Sundararajan, M., Neese, F. (2015). Distal Histidine Modulates the Unusual O-Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters Inorganic Chemistry 54(15), 7209-7217. doi.org/10.1021/acs.inorgchem.5b00557
  • Eisenhart, R.J., Rudd, P.A., Planas, N., Boyce, D.W., Carlson, R.K., Tolman, W.B., Bill, E., Gagliardi, L., Lu, C.C. (2015). Pushing the Limits of Delta Bonding in Metal-Chromium Complexes with Redox Changes and Metal Swapping Inorganic Chemistry 54(15), 7579-7592. doi.org/10.1021/acs.inorgchem.5b01163
  • Rees, J.A., Martin-Diaconescu, V., Kovacs, J.A., DeBeer, S. (2015). X-ray Absorption and Emission Study of Dioxygen Activation by a Small-Molecule Manganese Complex Inorganic Chemistry 54(13), 6410-6422. doi.org/10.1021/acs.inorgchem.5b00699
  • Puttock, E.V., Banerjee, P., Kaspar, M., Drennen, L., Yufit, D.S., Bill, E., Sproules, S., Hess, C.R. (2015). A Series of [Co(Mabiq)Cl2-n] (n=0, 1, 2) Compounds and Evidence for the Elusive Bimetallic Form Inorganic Chemistry 54(12), 5864-5873. doi.org/10.1021/acs.inorgchem.5b00636
  • Maity, S., Kundu, S., Weyhermüller, T., Ghosh, P. (2015). Tris(2,2 '-azobispyridine) Complexes of Copper(II): X-ray Structures, Reactivities, and the Radical Nonradical Bis(ligand) Analogues Inorganic Chemistry 54(4), 1300-1313. doi.org/10.1021/ic502750u
  • Maity, S., Kundu, S., Roy, A.S., Weyhermüller, T., Ghosh, P. (2015). Orthometalation of Dibenzo[1,2]quinoxaline with Ruthenium(II/III), Osmium(II/III/IV), and Rhodium(III) Ions and Orthometalated [RuNO]6/7 Derivatives Inorganic Chemistry 54(4), 1384-1394. doi.org/10.1021/ic502320m
  • Chaudhuri, S., Kundu, S., Biswas, M.K., Weyhermüller, T., Ghosh, P. (2015). Mononuclear zinc(II), cadmium(II), cobalt(III) and di-nuclear nickel(II) complexes of a 14pi electron diimine ligand: Syntheses, structures, photoluminescence and DFT investigations Inorganic Chimica Acta 430, 199-207. doi.org/10.1016/j.ica.2015.02.032
  • Marcolongo, J.P., Weyhermüller, T., Slep, L.D. (2015). Exploring the photo-stability of the {Ru(py)4}2+ fragment Inorganica Chimica Acta 429, 174-182. doi.org/10.1016/j.ica.2014.12.039
  • Cox, N., Pantazis, D.A., Neese, F., Lubitz, W. (2015). Artificial photosynthesis: understanding water splitting in nature Interface Focus 5(3), 20150009. doi.org/10.1098/rsfs.2015.0009
  • Bjornsson, R., Neese, F., Schrock, R.R., Einsle, O., DeBeer, S. (2015). The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistry Journal of Biological Inorganic Chemistry 20(2), 447-460. doi.org/10.1007/s00775-014-1230-6
  • Akimov, A., Masitov, A., Korchagin, D., Chapyshev, S., Misochko, E., Savitsky, A. (2015). W-band EPR studies of high-spin nitrenes with large spin-orbit contribution to zero-field splitting Journal of Chemical Physics 143(8), 84313. doi.org/10.1063/1.4929589
  • Demel, O., Pittner, J., Neese, F. (2015). A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method Journal of Chemical Theory and Computation 11(7), 3104-3114. doi.org/10.1021/acs.jctc.5b00334
  • Krupička, M., Marx, D. (2015). Disfavoring Mechanochemical Reactions by Stress-Induced Steric Hindrance Journal of Chemical Theory and Computation 11(3), 841-846. doi.org/10.1021/ct501058a
  • van Schooneveld, M.M., DeBeer, S. (2015). A close look at dose: Toward L-edge XAS spectral uniformity, dose quantification and prediction of metal ion photoreduction Journal of Electron Spectroscopy and Related Phenomena 198, 31-56. doi.org/10.1016/j.elspec.2014.12.001
  • Hoffman, B.M., Möbius, K. (2015). Tribute to Wolfgang Lubitz Journal of Physical Chemistry B 119(43), 13475-13477. doi.org/10.1021/acs.jpcb.5b08583 Festschrift Cover
  • Rapatskiy, L., Ames, W.M., Pérez-Navarro, M., Savitsky, A., Griese, J.J., Weyhermüller, T., Shafaat, H.S., Hogböm, M., Neese, F., Pantazis, D.A., Cox, N. (2015). Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency 17O-Hyperfine EPR Spectroscopies and Density Functional Theory Journal of Physical Chemistry B 119(43), 13904-13921. doi.org/10.1021/acs.jpcb.5b04614
  • Song, C., Narikawa, R., Ikeuchi, M., Gärtner, W., Matysik, J. (2015). Color Tuning in Red/Green Cyanobacteriochrome AnPixJ: Photoisomerization at C15 Causes an Excited-State Destabilization Journal of Physical Chemistry B 119(30), 9688-9695. doi.org/10.1021/acs.jpcb.5b04655
  • Arnet, N.A., Dugan, T.R., Menges, F.S., Mercado, B.Q., Brennessel, W.W., Bill, E., Johnson, M.A., Holland, P.L. (2015). Synthesis, Characterization, and Nitrogenase-Relevant Reactions of an Iron Sulfide Complex with a Bridging Hydride Journal of the American Chemical Society 137(41), 13220-13223. doi.org/10.1021/jacs.5b06841
  • Adamska-Venkatesh, A., Roy, S., Siebel, J.F., Simmons, T.R., Fontecave, M., Artero, V., Reijerse, E., Lubitz, W. (2015). Spectroscopic Characterization of the Bridging Amine in the Active Site of [FeFe] Hydrogenase Using lsotopologues of the H-Cluster Journal of the American Chemical Society 137(40), 12744-12747. doi.org/10.1021/jacs.5b06240
  • Jiang, S.D., Maganas, D., Levesanos, N., Ferentinos, E., Haas, S., Thirunavukkuarasu, K., Krzystek, J., Dressel, M., Bogani, L., Neese, F., Kyritsis, P. (2015). Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral NiIISe4 Coordination Complex Journal of the American Chemical Society 137(40), 12923-12928. doi.org/10.1021/jacs.5b06716
  • Gilbert-Wilson, R., Siebel, J.F., Adamska-Venkatesh, A., Pham, C.C., Reijerse, E., Wang, H., Cramer, S.P., Lubitz, W., Rauchfuss, T.B. (2015). Spectroscopic Investigations of [FeFe] Hydrogenase Maturated with [57Fe2(adt)(CN)2(CO)4]2- Journal of the American Chemical Society 137(28), 8998-9005. doi.org/10.1021/jacs.5b03270
  • Goswami, M., Lyaskovskyy, V., Domingos, S.R., Buma, W.J., Woutersen, S., Troeppner, O., Ivanovic-Burmazovic, I., Lu, H.J., Cui, X., Zhang, X.P., Reijerse, E.J., DeBeer, S., van Schooneveld, M.M., Pfaff, F.F., Ray, K., de Bruin, B. (2015). Characterization of Porphyrin-Co(III)-'Nitrene Radical' Species Relevant in Catalytic Nitrene Transfer Reactions Journal of the American Chemical Society 137(16), 5468-5479. doi.org/10.1021/jacs.5b01197
  • Fourmond, V., Stapf, S., Li, H.G., Buesen, D., Birrell, J., Rüdiger, O., Lubitz, W., Schuhmann, W., Plumere, N., Léger, C. (2015). Mechanism of Protection of Catalysts Supported in Redox Hydrogel Films Journal of the American Chemical Society 137(16), 5494-5505. doi.org/10.1021/jacs.5b01194
  • Siedschlag, R.B., Bernales, V., Vogiatzis, K.D., Planas, N., Clouston, L.J., Bill, E., Gagliardi, L., Lu, C.C. (2015). Catalytic Silylation of Dinitrogen with a Dicobalt Complex Journal of the American Chemical Society 137(14), 4638-4641. doi.org/10.1021/jacs.5b01445
  • Schlögl, R. (2015). Systemic aspects of the transition to sustainable energy Lectures Notes-Joint EPS-SIF International School on Energy – Course 2 Energy: Basic Concepts and Forefront Ideas 98, 4001. doi.org/10.1051/epjconf/20159804001
  • Rietzschel, N., Pierik, A.J., Bill, E., Lill, R., Mühlenhoff, U. (2015). The Basic Leucine Zipper Stress Response Regulator Yap5 Senses High-Iron Conditions by Coordination of [2Fe-2S] Clusters Molecular and Cellular Biology 35(2), 370-378. doi.org/10.1128/MCB.01033-14
  • Bykov, D., Petrenko, T., Izsák, R., Kossmann, S., Becker, U., Valeev, E., Neese, F. (2015). Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations Molecular Physics 113(13-14), 1961-1977. doi.org/10.1080/00268976.2015.1025114
  • Dieleman, D., Tombers, M., Peters, L., Meyer, J., Peredkov, S., Jalink, J., Neeb, M., Eberhardt, W., Rasing, T., Niedner-Schatteburg, G., Kirilyuk, A (2015). Orbit and spin resolved magnetic properties of size selected [ConRh]+ and [ConAu]+ nanoalloy clusters Physical Chemistry Chemical Physics 17(42), 28372-28378. doi.org/10.1039/c5cp01923k
  • Möbius, K., Plato, M., Klihm, G., Laurich, C., Savitsky, A., Lubitz, W., Szyszko, B., Stępień, M., Latos-Grażyński, L (2015). Möbius-Hückel topology switching in an expanded porphyrin cation radical as studied by EPR and ENDOR spectroscopy Physical Chemistry Chemical Physics 17(9), 6644-6652. doi.org/10.1039/c4cp05745g
  • Adamska-Venkatesh, A., Simmons, TR., Siebel, J.F., Artero, V., Fontecave, M., Reijerse, E., Lubitz, W. (2015). Artificially maturated [FeFe] hydrogenase from Chlamydomonas reinhardtii: a HYSCORE and ENDOR study of a non-natural H-cluster Physical Chemistry Chemical Physics 17(7), 5421-5430. doi.org/10.1039/c4cp05426a
  • Ryding, M.J., Izsák, R., Merlot, P., Reine, S., Helgaker, T., Uggerud, E. (2015). Geometry of the magic number H+(H2O)21 water cluster by proxy Physical Chemistry Chemical Physics 17(7), 5466-5473. doi.org/10.1039/c4cp05246c
  • Braslavsky, S.E. (2015). The history of the IUPAC Symposia on photochemistry - a success story Pure and Applied Chemistry 87(7), 663-705. doi.org/10.1515/pac-2015-0402
  • Bjornsson, R., Delgado-Jaime, M.U., Lima, F.A., Sippel, D., Schlesier, J., Weyhermüller, T., Einsle, O., Neese, F., DeBeer, S. (2015). Molybdenum L-Edge XAS Spectra of MoFe Nitrogenase Zeitschrift für Anorganische und Allgemeine Chemie 641(1), 65-71. doi.org/10.1002/zaac.201400446 

Book chapters

  • Krewald V., Retegan M., Pantazis D.A. (2015). Principles of natural photosynthesis Solar Energy for Fuels. Topics in Current Chemistry 371, 23- 48. doi.org/10.1007/128_2015_645
  • DeBeer, S. (2015). Biological Catalysts High-resolution XAS/XES: Analyzing Electronic Structures of Catalysts 153-167. doi.org/10.1201/b17184
  • Cox, N., Nalepa, A., Pandelia, M.E., Lubitz, W., Savitsky, A. (2015). Pulse Double-Resonance EPR Techniques for the Study of Metallobiomolecules Methods in Enzymology: Electron Paramagnetic Resonance Investigations of Biological Systems by Using Spin Labels, Spin Probes, and Intrinsic Metal Ions, Part A 563, 211-249. doi.org/10.1016/bs.mie.2015.08.016