Publications

2014

Journals

Ali, M. E., Nair, N.N. Retegan, M., Neese, F., Stämmler, V., Marx, M. (2014). The iron-sulfur core in Rieske proteins is not symmetric Journal of Biological Inorganic Chemistry 19(8), 1287-1293. https://doi.org/10.1007/s00775-014-1185-7
Chen, Z.-H., Raffelberg, S., Losi, A., Schaap, P., Gärtner, W. (2014). A cyanobacterial light activated adenylyl cyclase partially restores development of a Dictyostelium discoideum, adenylyl cyclase a null mutant Journal of Biotechnology 191, 246-249. https://doi.org/10.1016/j.jbiotec.2014.08.008
Altun, A., Breidung, J., Neese, F., Thiel, W. (2014). Correlated Ab Initio and Density Functional Studies on H₂ Activation by FeO⁺ Journal of Chemical Theory and Computation 10(9), 3807-3820. https://doi.org/10.1021/ct500522d
Anders, K., Gutt, A., Gärtner, W., Essen, L.-O. (2014). Phototransformation of the Red Light Sensor Cyanobacterial Phytochrome 2 from Synechocystis Species Depends on Its Tongue Motifs Journal of Biological Chemistry 289, 37, 25590-25600. https://doi.org/10.1074/jbc.M114.562082
Arrigo, R., Schuster, M. E., Abate, S., Wrabetz, S., Amakawa, K., Teschner, D., Freni, M., Centi, G., Perathoner, S., Hävecker, M., Schlögl, R. (2014). Dynamics of Palladium on Nanocarbon in the Direct Synthesis of H₂O₂ ChemSusChem 7(1), 179-194. https://doi.org/10.1002/cssc.201300616
Auerbach, H., Faus, I., Rackwitz, S., Wolny, J., Walker, F.A., Chumakov, A.I., Ogata, H., Knipp, M., Schünemann, M. (2014). Nitric oxide heme interactions in nitrophorin 7 investigated by nuclear inelastic scattering Hyperfine Interactions 226(1-3), 439-443. https://doi.org/10.1007/s10751-013-0982-7
Asami, K., Takashina, A., Kobayashi, M., Iwatsuki, S., Yajima, T., Kochem, A., van Gastel, M., Tani, F., Kohzuma, T., Thomas, F., Shimazaki, Y. (2014). Characterization of one-electron oxidized copper(II)-salophen-type complexes; effects of electronic and geometrical structures on reactivities Dalton Transactions 43(5), 2283-2293. https://doi.org/10.1039/C3DT52338A
Bjornsson, R., Lima, F. A., Spatzal, T., Weyhermüller, T., Glatzel, T., Bill, E., Einsle, O., Neese, F., DeBeer, S. (2014). Identification of a spin-coupled Mo(III) in the nitrogenase iron-molybdenum cofactor Chemical Science 5(8), 3096-3103. https://doi.org/10.1039/C4SC00337C
Blusch, L. K., Mitevski, O., Martin-Diaconescu, V., Pröpper, K., DeBeer, S., Dechert, S., Meyer, F. (2014). Selective Synthesis and Redox Sequence of a Heterobimetallic Nickel/Copper Complex of the Noninnocent Siamese-Twin Porphyrin Inorganic Chemistry 53(15), 7876-7885. https://doi.org/10.1021/ic500460n
Böhm, K.H., Banert, K., Auer, A.A. (2014). Identifying Stereoisomers by ab-initio Calculation of Secondary Isotope Shifts on NMR Chemical Shieldings Molecules 19(4), 5301-5312. https://doi.org/10.3390/molecules19045301
Bykov, D., Plog, M., Neese, F. (2014). Heme-bound nitroxyl, hydroxylamine, and ammonia ligands as intermediates in the reaction cycle of cytochrome c nitrite reductase: a theoretical study Journal of Biological Inorganic Chemistry 19(1), 97-112. https://doi.org/10.1007/s00775-013-1065-6
Carrero, C.A., Schlögl, R., Wachs, I.E., Schomaecker, R. (2014). Critical Literature Review of the Kinetics for the Oxidative Dehydrogenation of Propane over Well-Defined Supported Vanadium Oxide Catalysts ACS Catalysis 4(10), 3357-3380. https://doi.org/10.1021/cs5003417
Chandrasekaran, P., Greene, A.F., Lillich, K., Capone, S., Mague, J.T., DeBeer, S., Donahue, J.P. (2014). A Structural and Spectroscopic Investigation of Octahedral Platinum Bis(dithiolene)phosphine Complexes: Platinum Dithiolene Internal Redox Chemistry Induced by Phosphine Association Inorganic Chemistry 53(17), 9192-9205. https://doi.org/10.1021/ic501273b
Chan, S.-C., England, J., Wieghardt, K., Wong, C.-Y. (2014). Trapping of the putative 1,2-dinitrosoarene intermediate of benzofuroxan tautomerization by coordination at ruthenium and exploration of its redox non-innocence Chemical Science 5(10), 3883-3887. https://doi.org/10.1039/C4SC01185F
Codesido, N.O., Weyhermüller, T., Olabe, J.A., Slep, L.D. (2014). Nitrosyl-Centered Redox and Acid-Base Interconversions in [Ru(Me₃[9]aneN₃)(bpy)(NO)]^3,2,1+. The pK_a of HNO for its Nitroxyl Derivative in Aqueous Solution. Inorganic Chemistry 53, 2, 981-997 https://doi.org/10.1021/ic402448p
Cormanich, R. A., Durie, A., Bjornsson, R., Rittner, R., O'Hagan, D., Bühl, M. (2014). Density Functional Study of Interactions between Fluorinated Cyclohexanes and Arenes Helvetica Chimica Acta 97, 6, 797-807. https://doi.org/10.1002/hlca.201400049
Cox, N., Retegan, M., Neese, F., Pantazis, D.A., Boussac, A., Lubitz, W. (2014). Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation Science 345(6198), 804-808. https://doi.org/10.1126/science.1254910
Darmon, J.M., Yu, R.P., Semproni, S.P., Turner, Z.R., Stieber, S.C.E., DeBeer, S., Chirik, P.J. (2014). Electronic Structure Determination of Pyridine N-Heterocyclic Carbene Iron Dinitrogen Complexes and Neutral Ligand Derivatives Organometallics 33(19), 5423-5433. https://doi.org/10.1021/om500727t
Adamska-Venkatesh, A., Krawietz, D., Siebel, J.F., Weber, K., Happe, T., Reijerse, E.J., Lubitz, W. (2014). New Redox States Observed in [FeFe] Hydrogenases Reveal Redox Coupling within the H-Cluster Journal of the American Chemical Society 136(32), 11339-11346. https://doi.org/10.1021/ja503390c
Dugan, T. R., Bill, E., Cory MacLeod, K., Brennessel, W.W., Holland, P.L. (2014). Synthesis, Spectroscopy, and Hydrogen/Deuterium Exchange in High-Spin Iron(II) Hydride Complexes Inorganic Chemistry 53(5), 2370-2380. https://doi.org/10.1021/ic4013137
Falkenhagen, J.P, Braun, B., Bill, E., Sattler, D., Limberg, C. (2014). A Cubic Fe₄Mo₄ Oxo Framework and its Reversible Four-Electron Redox Chemistry Inorganic Chemistry 53(14), 7294-7308. https://doi.org/10.1021/ic500584a
Gansäuer, A., Karbaum, P., Schmauch, D., Einig, M., Shi, L.L., Anoop, A., Neese, F. (2014). Synthetic and Computational Evaluation of Regiodivergent Epoxide Opening for Diol and Polyol Synthesis Chemistry - An Asian Journal 9(8), 2289-2294. https://doi.org/10.1002/asia.201402159 Back Cover
Gast, P., Herbonnet, R.T.L., Klare, J., Nalepa, A., Rickert, C. Stellinga, D. Urban, L. Möbius, K., Savitsky, A., Steinhoff, H.-J., Groenen, E.J.J. (2014). Hydrogen bonding of nitroxide spin labels in membrane proteins Physical Chemistry Chemical Physics 16(30), 15910-15916. https://doi.org/10.1039/C4CP01741B
Geng, C., Ye, S., Neese, F. (2014). Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C-H bond oxidation by high-valent iron-oxo and -nitrido complexes Dalton Transactions 43(16), 6079-6086. https://doi.org/10.1039/C3DT53051E
Hall, E.R., Pollock, C.J., Bendix, J., Collins, T.J., Glatzel, P., DeBeer, S. (2014). Valence-to-Core-Detected X-ray Absorption Spectroscopy: Targeting Ligand Selectivity Journal of the American Chemical Society 136(28), 10076-10084. https://doi.org/10.1021/ja504206y
Albarracin, V.H., Simon, J., Pathak, G.P., Valle, L., Douki, T., Cadet, J., Borsarelli, C.D., Farias, M.E., Gärtner, W. (2014). First characterisation of a CPD-class I photolyase from a UV-resistant extremophile isolated from High-Altitude Andean Lakes Photochemical & Photobiological Sciences 13(5), 739-750. https://doi.org/10.1039/C3PP50399B
Hong, S., Pfaff, F. F., Kwon, E., Wang, Y., Seo, M.-S., Bill, E., Ray, K., Nam, W. (2014). Spectroscopic Capture and Reactivity of a Low-Spin Cobalt(IV)-Oxo Complex Stabilized by Binding Redox-Inactive Metal Ions Angewandte Chemie International Edition 53(39), 10403-10407. https://doi.org/10.1002/anie.201405874 + correction
Hsieh, C.H., Ding, S.D., Erdem, Ö.F., Crouthers, D.J., Liu, T.B., McCrory, C.C.L., Lubitz, W., Popescu, C.V., Reibenspies, J.H., Hall, M.B., Darensbourg, M.Y. (2014). Redox active iron nitrosyl units in proton reduction electrocatalysis Nature Communications 5, 3684. https://doi.org/10.1038/ncomms4684
Jayarathne, U., Chandrasekaran, P., Greene, A.F., Mague, J.T., DeBeer, S., Lancaster, K.M., Sproules, S., Donahue, J.P. (2014). X-ray Absorption Spectroscopy Systematics at the Tungsten L-edge Inorganic Chemistry 53(16), 8230-8241. https://doi.org/10.1021/ic500256a
Kathawate, L., Joshi, P.V., Dash, T.K., Pal, S., Nikalje, M., Weyhermüller, T., Puranik, V.G., Konkimalla V.B., Salunke-Gawali S. (2014). Reaction between lawsone and aminophenol derivatives: Synthesis, characterization, molecular structures and antiproliferative activity Journal of Molecular Structure 1075, 397-405. https://doi.org/10.1016/j.molstruc.2014.07.007
Kempe, P., Löschner, T., Auer, A.A., Seifert, A., Cox, G., Spange, S. (2014). Thermally Induced Twin Polymerization of 4H-1,3,2-Benzodioxasilines Chemistry-A European Journal 20(26), 8040-8053. https://doi.org/10.1002/chem.201400038
Khanmohammadi, H., Erfantalab, M., Reijerse, E.J. (2014). Mononuclear copper(II) complexes of bis-triazole-based macrocyclic Schiff base hydrazones: direct synthesis, EPR studies, magnetic and thermal properties Journal of the Iranian Chemical Society 11(2), 323-333. https://doi.org/10.1007/s13738-013-0303-8
King, A. E., Nippe, M., Atanasov, M., Chantarojsiri, T., Wray, C.A., Bill, E., Neese, F., Long, J.R., Chang, C.J. (2014). A Well-Defined Terminal Vanadium(III) Oxo Complex Inorganic Chemistry 53(21), 11388-11395 https://doi.org/10.1021/ic5010177 Cover
Kitschke, P., Auer, A.A., Löschner, T., Seifert, A., Spange, S., Rüffer, T., Lang, H., Mehring, M. (2014). Microporous Carbon and Mesoporous Silica by Use of Twin Polymerization: An Integrated Experimental and Theoretical Approach to Precursor Reactivity ChemPlusChem 79(7), 1009-1023. https://doi.org/10.1002/cplu.201402029
Kitschke, P., Auer, A.A., Seifert, A., Rüffer, T., Lang, H., Mehring, M. (2014). Synthesis, characterization and Twin Polymerization of a novel dioxagermine Inorganica Chimica Acta 409(Part B), 472-478. https://doi.org/10.1016/j.ica.2013.09.052
Klein, E.L., Belaidi, A.A., Raitsimring, A.M., Davis, A.M., Krämer, T., Astashkin, A.V., Neese, F., Schwarz, G., Enemark, J.H. (2014). Pulsed Electron Paramagnetic Resonance Spectroscopy of ³³S-Labeled Molybdenum Cofactor in Catalytically Active Bioengineered Sulfite Oxidase Inorganic Chemistry 53(2), 961-971. https://doi.org/10.1021/ic4023954
Neese, F. (2014). Sum‐over‐states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study Magnetic Resonance in Chemistry 42, S187-S198. https://doi.org/10.1002/mrc.1456
Kochem, A., Carrillo, A., Philouze, C., van Gastel, M., d'Hardemare, A.D., Thomas, F. (2014). Copper(II)-Coordinated α-Azophenols: Effect of the Metal-Ion Geometry on Phenoxyl/Phenolate Oxidation Potential and Reactivity European Journal of Inorganic Chemistry (26), 4263-4267. https://doi.org/10.1002/ejic.201402312
Kochem, A., Gellon, G., Jarjayes, O., Philouze, C., Leconte, N., van Gastel, M., Bill, E., Thomas, F. (2014). A singlet ground state for a cobalt(II)-anilinosalen radical complex dagger Chemical Communications 50(38), 4924-4926. https://doi.org/10.1039/C4CC00952E
Kochem, A., Neese, F., van Gastel, M. (2014). Spectroscopic and Quantum Chemical Study of the Ni((P^Ph₂NC^{6H4CH2P(O)(OEt)2}₂)₂ Electrocatalyst for Hydrogen Production with Emphasis on the NiI Oxidation State Journal of Physical Chemistry C 118(5), 2350-2360. https://doi.org/10.1021/jp411710b
Kollmar, C., Neese, F. (2014). The static response function in Kohn-Sham theory: An appropriate basis for its matrix representation in case of finite AO basis sets Journal of Chemical Physics 141(13), 134106. https://doi.org/10.1063/1.4896897
Koto, T., Michalski, R., Zielonka, J., Joseph, J., Kalyanaraman, B. (2014). Detection and identification of oxidants formed during ^•NO/O₂^•- reaction: A multi-well plate CW-EPR spectroscopy combined with HPLC analyses Free Radical Research 48(4), 478-486. https://doi.org/10.3109/10715762.2014.886774
Krahe, O., Bill, E., Neese, F. (2014). Decay of Iron(V) Nitride Complexes By a N—N Bond-Coupling Reaction in Solution: A Combined Spectroscopic and Theoretical Analysis Angewandte Chemie International Edition 53(33), 8727-8731. https://doi.org/10.1002/anie.201403402
Krupička, M., Sander W., Marx, D. (2014). Mechanical Manipulation of Chemical Reactions: Reactivity Switching of Bergman Cyclizations Journal of Physical Chemistry Letters 5(5), 905-909. https://doi.org/10.1021/jz402644e
Liu, W.J., Christian, J.H., Al-Oweini, R., Bassil, B.S., van Tol, J., Atanasov, M., Neese, F., Dalal, N.S., Kortz, U. (2014). Synthesis, Detailed Characterization, and Theoretical Understanding of Mononuclear Chromium(III)-Containing Polyoxotungstates [Cr^III(HX^VW₇O₂₈)₂]^13- (X = P, As) with Exceptionally Large Magnetic Anisotropy Inorganic Chemistry 53(17), 9274-9283. https://doi.org/10.1021/ic501385r
Lohmiller, T., Krewald, V., Perez-Navarro, M., Retegan, M., Rapatskiy, L., Nowaczyk, M.M., Boussac, A., Neese, F., Lubitz, W., Pantazis, D.A., Cox, N. (2014). Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S₂ state: a combined EPR and DFT study Physical Chemistry Chemical Physics 16(24), 11877-11892. https://doi.org/10.1039/C3CP55017F
Lubitz, W., Ogata, H., Rüdiger, O., Reijerse, E. (2014). Hydrogenases Chemical Reviews 114(8), 4081-4148. https://doi.org/10.1021/cr4005814
Maganas, D., DeBeer, S., Neese, F. (2014). Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-edge X-ray Absorption Study of TiO₂ and CaF₂ Solids Inorganic Chemistry 53(13), 6374-6385. https://doi.org/10.1021/ic500197v
Maganas, D., Kristiansen, P., Duda, L.C., Knop-Gericke, A., DeBeer, S., Schlögl, R., Neese, F. (2014). Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO₂ Journal of Physical Chemistry C 118(35), 20163-20175. https://doi.org/10.1021/jp505628y
Maganas, D., Roemelt, M., Weyhermüller, T., Blume, R., Hävecker, M, Knop-Gericke, A., DeBeer, S., Schlögl, R., Neese, F. (2014). L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz Physical Chemistry Chemical Physics 16(1), 264-276. https://doi.org/10.1039/c3cp52711e
Malferrari, M., Nalepa A.I., Venturoli, G., Francia, F., Lubitz, W., Möbius, K., Savitsky, A. (2014). Structural and dynamical characteristics of trehalose and sucrose matrices at different hydration levels as probed by FTIR and high-field EPR Physical Chemistry Chemical Physics 16(21), 9831-9848. https://doi.org/10.1039/c3cp54043j
Manikandamathavan, V.M., Weyhermüller, T., Parameswari, R.P., Sathishkumar, M., Subramanian, V., Nair, B.U. (2014). DNA/protein interaction and cytotoxic activity of imidazole terpyridine derived Cu(II)/Zn(II) metal complexes Dalton Transactions 43(34), 13018-13031. https://doi.org/10.1039/C4DT01378F
Marchanka, A., Lubitz, W., Plato, M., van Gastel, M. (2014). Comparative ENDOR study at 34 GHz of the triplet state of the primary donor in bacterial reaction centers of Rb. sphaeroides and Bl. Viridis Photosynthesis Research 120(1-2), 99-111. https://doi.org/10.1007/s11120-012-9786-x
Messinger, J., Lubitz, W., Shen, J.-R. (2014). Photosynthesis: from natural to artificial Physical Chemistry Chemical Physics 16(24), 11810-11811. https://doi.org/10.1039/C4CP90053G
Misra, S. K., Andronenko, S.I., Thurber, A., Punnoose, A., Nalepa, A. (2014). An X- and Q-band Fe3+ EPR study of nanoparticles of magnetic semiconductor Zn_1-xFe_xO Journal of Magnetism and Magnetic Materials 363, 82-87. https://doi.org/10.1016/j.jmmm.2014.03.031
Nalepa, A., Möbius, K., Lubitz, W., Savitsky, A. (2014). High-field ELDOR-detected NMR study of a nitroxide radical in disordered solids: Towards characterization of heterogeneity of microenvironments in spin-labeled systems Journal of Magnetic Resonance 242, 203-213. https://doi.org/10.1016/j.jmr.2014.02.026
Neu, H.M., Quesne, M.G., Yang, T.S., Prokop-Prigge, K.A., Lancaster, K.M., Donohoe, J., DeBeer, S., de Visser, S.P., Goldberg, D.P. (2014). Dramatic Influence of an Anionic Donor on the Oxygen-Atom Transfer Reactivity of a Mn^V-Oxo Complex Chemistry-A European Journal 20(45), 14584-14588. https://doi.org/10.1002/chem.201404349
Nooijen, M., Demel, O., Datta, D., Kong, L., Shamasundar, K.R., Lotrich, V., Huntington, L.M., Neese, F. (2014). Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure Journal of Chemical Physics 140(8), 081102. https://doi.org/10.1063/1.4866795
Novikov, V.V., Pavlov, A.A., Belov, A.S., Vologzhanina, A.V., Savitsky, A., Voloshin, Y.Z. (2014). Transition Ion Strikes Back: Large Magnetic Susceptibility Anisotropy in Cobalt(II) Clathrochelates Journal of Physical Chemistry Letters 5(21), 3799-3803. https://doi.org/10.1021/jz502011z
Ogata, H., Decaneto, E., Grossman, M., Havenith, M., Sagi, I., Lubitz, W., Knipp, M. (2014). Crystallization and preliminary X-ray crystallographic analysis of the catalytic domain of membrane type 1 matrix metalloproteinase Acta Crystallographica Section F: Structural Biology and Crystallization Communications 70, 232-235. https://doi.org/10.1107/S2053230X13034857
Ogata, H., Lubitz, W. (2014). Protein Crystallography Using Free-Electron Lasers: Water Oxidation in Photosynthesis Angewandte Chemie International Edition 53(48), 13007-13008. https://doi.org/10.1002/anie.201408672
Pantazis, D.A., Neese, F. (2014). All-electron basis sets for heavy elements Wiley Interdisciplinary Reviews: Computational Molecular Science 4(4), 363-374. https://doi.org/10.1002/wcms.1177
Patil, R., Chadar, D., Chaudhari, D., Peter, J., Nikalje, M., Weyhermüller, T., Salunke-Gawali, S. (2014). Synthesis and characterization of 2-(n-alkylamino)-1,4-napthoquinone: Molecular structures of ethyl and hexyl derivatives Journal of Molecular Structure 1075, 345-351. https://doi.org/10.1016/j.molstruc.2014.06.094
Patra, S.C., Roy, A.S., Manivannan, V., Weyhermüller, T., Ghosh, P. (2014). Ruthenium, osmium and rhodium complexes of 1,4-diaryl 1,4-diazabutadiene: radical versus non-radical states Dalton Transactions 43(36), 13731-13741. https://doi.org/10.1039/C4DT01241K
Patra, S.C., Weyhermüller, T., Ghosh, P. (2014). Ruthenium, Rhodium, Osmium, and Iridium Complexes of Osazones (Osazones = Bis-Arylhydrazones of Glyoxal):Radical versus Nonradical States Inorganic Chemistry 53(5), 2427-2440. https://doi.org/10.1021/ic4022432
Pavosevic, F., Neese, F., Valeev, E.F. (2014). Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple Journal of Chemical Physics 141(5), 054106. https://doi.org/10.1063/1.4890002
Pedersen, K.S., Lorusso, G., Morales, J.J., Weyhermüller, T., Piligkos, S., Singh, S.K., Larsen, D., Schau-Magnussen, M., Rajaraman, G., Evangelisti, M., Bendix, J. (2014). Fluoride-Bridged {Gd^III₃ M^III₂} (M= Cr, Fe, Ga) Molecular Magnetic Refrigerants Angewandte Chemie International Edition 53(9), 2394-2397. https://doi.org/10.1002/anie.201308240
Pedersen, K.S., Sigrist, M., Sørensen, M.A., Barra, A.-L., Weyhermüller, T., Piligkos, S., Thuesen, C. Aa., Vinum, M.G., Mutka, H., Weihe, H., Clérac, R., Bendix, J. (2014). [ReF₆]^2- A Robust Module for the Design of Molecule-Based Magnetic Materials Angewandte Chemie International Edition 53( 5), 1351-1354. https://doi.org/10.1002/anie.201309981
Peintinger, M.F., Bredow, T. (2014). The Cyclic Cluster Model at Hartree-Fock Level Journal of Computational Chemistry 35(11), 839-846. https://doi.org/10.1002/jcc.23550 Inside front cover
Peintinger, M.F., Kratz, M.J., Bredow, T. (2014). Quantum-chemical study of stable, meta-stable and high-pressure alumina polymorphs and aluminum hydroxides Journal of Materials Chemistry A 2(32), 13143-13158. https://doi.org/10.1039/c4ta02663b
Pennacchietti, F., Abbruzzetti, S., Losi, A., Mandalari, C., Bedotti, R., Viappiani, C., Zanacchi, F.C., Diaspro, A., Gärtner, W. (2014). The Dark Recovery Rate in the Photocycle of the Bacterial Photoreceptor YtvA Is Affected by the Cellular Environment and by Hydration PLoS ONE 9(9), e107489. https://doi.org/10.1371/journal.pone.0107489
Pinski, P., Csanyi, G. (2014). Reactive Many-Body Expansion for a Protonated Water Cluster Journal of Chemical Theory and Computation 10(1), 68-75. https://doi.org/10.1021/ct400488x
Plenk, C., Weyhermüller, T., Rentschler, E. (2014). Folded Cr₁₂Co₁₂ and Cr₁₂Ni₁₂ wheels: a sharp increase in nuclearity of heterometallic chromium rings Chemical Communications 50(29), 3871-3873. https://doi.org/10.1039/C4CC00895B
Plumeré, N., Rüdiger, O., Oughli, A.A., Williams, R., Vivekananthan, J., Pöller, S., Schuhmann, W., Lubitz, W. (2014). A redox hydrogel protects hydrogenase from high-potential deactivation and oxygen damage Nature Chemistry 6(9), 822-827. https://doi.org/10.1038/nchem.2022
Pollock, C.J., Delgado-Jaime, M.U., Atanasov, M., Neese, F., DeBeer, S. (2014). Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal-Ligand Covalency Journal of the American Chemical Society 136(26), 9453-9463. https://doi.org/10.1021/ja504182n
Pollock, C.J., Lancaster, K.M., Finkelstein, K.D., DeBeer, S. (2014). Study of Iron Dimers Reveals Angular Dependence of Valence-to-Core X-ray Emission Spectra Inorganic Chemistry 53(19), 10378-10385. https://doi.org/10.1021/ic501462y
Pollock, C.J., Tan, L.L., Zhang, W., Lancaster, K.M., Lee, S.C., DeBeer, S. (2014). Light-Atom Influences on the Electronic Structures of Iron Sulfur Clusters Inorganic Chemistry 53(5), 2591-2597. https://doi.org/10.1021/ic402944r
Razzaghi, S., Qi, M., Nalepa, A.I., Godt, A., Jeschke, G., Savitsky, A., Yulikov, M. (2014). RIDME Spectroscopy with Gd(III) Centers Journal of Physical Chemistry Letters 5(22), 3970-3975. https://doi.org/10.1021/jz502129t
Retegan, M., Cox, N., Lubitz, W., Neese, F., Pantazis, D.A. (2014). The first tyrosyl radical intermediate formed in the S₂-S₃ transition of photosystem II Physical Chemistry Chemical Physics 16(24), 11901-11910. https://doi.org/10.1039/C4CP00696H
Retegan, M., Cox, N., Pantazis, D.A., Neese, F. (2014). A First-Principles Approach to the Calculation of the on-Site Zero-Field Splitting in Polynuclear Transition Metal Complexes Inorganic Chemistry 53(21), 11785-11793. https://doi.org/10.1021/ic502081c
Riplinger, C., Bill, E., Daiber, A., Ullrich, V., Shoun, H., Neese, F. (2014). New Insights into the Nature of Observable Reaction Intermediates in Cytochrome P450 NO Reductase by Using a Combination of Spectroscopy and Quantum Mechanics/Molecular Mechanics Calculations Chemistry - A European Journal 20(6), 1602-1614. https://doi.org/10.1002/chem.201302443
Risse, C., Taing, J.J., Knipp, M. (2014). Preparation of nitrophorin 7(Δ1-3) from Rhodnius prolixus without start-methionine using recombinant expression in Escherichia coli Analytical Biochemistry 451, 28-30. https://doi.org/10.1016/j.ab.2014.01.006
Rudolph, R, Blom, B, Yao, S.L., Meier, F., Bill, E., van Gastel, M., Lindenmaier, N., Kaupp, M., Driess, M. (2014). Synthesis, Reactivity, and Electronic Structure of a Bioinspired Heterobimetallic [Ni(μ-S₂)Fe] Complex with Disulfur Monoradical character Organometallics 33(12), 3154-3162. https://doi.org/10.1021/om500381t
Rumpel, S., Siebel, J.F., Fares, C., Duan, J., Reijerse, E.J., Happe, T., Lubitz, W., Winkler, M. (2014). Enhancing hydrogen production of microalgae by redirecting electrons from photosystem I to hydrogenase Energy & Environmental Science 7(10), 3296-3301. https://doi.org/10.1039/C4EE01444H
Russell, S. K., Hoyt, J.M., Bart, S.C., Milsmann, C., Stieber, S.C.E., Semproni, S.P., DeBeer, S., Chirik P.J. (2014). Synthesis, electronic structure and reactivity of bis(imino)pyridine iron carbene complexes: evidence for a carbene radical Chemical Science 5(3), 1168-1174. https://doi.org/10.1039/C3SC52450G
Saha, P., Roy, A.S., Weyhermüller, T., Ghosh, P. (2014). Metal ion promoted tautomerization and C—N bond cleavage: conversion of catechol to a p-benzoquinone derivative Chemical Communications 50(86), 13073-13076. https://doi.org/10.1039/C4CC05286B
Salunke-Gawali, S., Pawar, O., Nikalje, M., Patil, R., Weyhermüller, T., Puranik, V.G., Konkimalla, V.B. (2014). Synthesis, characterization and molecular structures of homologated analogs of 2-bromo-3-(n-alkylamino)-1,4-napthoquinone Journal of Molecular Structure 1056-1057, 97-103. https://doi.org/10.1016/j.molstruc.2013.10.016
Saracini, C., Liakos, D.G., Rivera, J.E.Z., Neese, F., Meyer, G.J., Karlin, K.D. (2014). Excitation Wavelength Dependent O₂ Release from Copper(II)-Superoxide Compounds: Laser Flash-Photolysis Experiments and Theoretical Studies Journal of the American Chemical Society 136(4), 1260-1263. https://doi.org/10.1021/ja4115314
Schansker, G., Toth, S.Z., Holzwarth, A.R., Garab, G. (2014). Chlorophyll a fluorescence: beyond the limits of the Q(A) model Photosynthesis Research 120(1-2), 43-58. https://doi.org/10.1007/s11120-013-9806-5
Schapiro, I., Neese, F. (2014). SORCI for photochemical and thermal reaction paths: A benchmark study Computational and Theoretical Chemistry 1040-1041, 84-98. https://doi.org/10.1016/j.comptc.2014.04.002
Schapiro, I., Ruhman, S. (2014). Ultrafast photochemistry of Anabaena Sensory Rhodopsin: Experiment and theory Biochimica et Biophysica Acta - Bioenergetics 1837(5), 589-597. https://doi.org/10.1016/j.bbabio.2013.09.014
Schax, F., Bill, E., Herwig, C., Limberg, C. (2014). Dioxygen Activation by Siloxide Complexes of Chromium(II) and Chromium(IV) Angewandte Chemie International Edition 53(47), 12741-12745. https://doi.org/10.1002/anie.201406313
Schneider, W.B., Auer, A.A. (2014). Constant chemical potential approach for quantum chemical calculations in electrocatalysis Beilstein Journal of Nanotechnology 5, 668-676. https://doi.org/10.3762/bjnano.5.79
Schumann, J., Lunkenbein, T., Tarasov, A., Thomas, N., Schlögl, R., Behrens, M. (2014). Synthesis and Characterisation of a Highly Active Cu/ZnO:Al Catalyst ChemCatChem 6(10), 2889-2897. https://doi.org/10.1002/cctc.201402278
Selvaraj, B., Pierik, A.J., Bill E., Martins B.M. (2014). The ferredoxin-like domain of the activating enzyme is required for generating a lasting glycyl radical in 4-hydroxyphenylacetate decarboxylase Journal of Biological Inorganic Chemistry 19(8), 1317-1326. https://doi.org/10.1007/s00775-014-1189-3
Shafaat, H.S., Griese, J.J. Pantazis, D.A., Roos, K., Andersson, C.S. Popovic-Bijelic, A. Gräslund, A., Siegbahn, P.E.M., Neese, F., Lubitz, W., Högbom M., Cox N. (2014). Electronic Structural Flexibility of Heterobimetallic Mn/Fe Cofactors R2lox and R2c Proteins Journal of the American Chemical Society 136(38), 13399-13409. https://doi.org/10.1021/ja507435t
Sharma, S., Sivalingam, K., Neese, F., Chan, G.K.L. (2014). Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics Nature Chemistry 6(10), 927-933. https://doi.org/10.1038/nchem.2041
Shongwe, M.S., Al-Barhi, K.S., Mikuriya, M., Adams, H., Morris, M.J., Bill, E., Molloy, K.C. (2014). Tuning a Single Ligand System to Stabilize Multiple Spin States of Manganese: A First Example of a Hydrazone-Based Manganese(III) Spin-Crossover Complex Chemistry - A European Journal 20(31), 9693-9701. https://doi.org/10.1002/chem.201402634
Simandiras, E.D., Liakos, D.G., Psaroudakis, N., Mertis, K. (2014). Kubas complexes extended to four centers, a theoretical prediction of novel dihydrogen coordination in bimetallic tungsten and molybdenum compounds Journal of Organometallic Chemistry 766, 67-72. https://doi.org/10.1016/j.jorganchem.2014.05.007
Song, J.S., Klein, E.L., Neese, F., Ye, S. (2014). The Mechanism of Homogeneous CO₂ Reduction by Ni(cyclam): Product Selectivity, Concerted Proton-Electron Transfer and C—O Bond Cleavage Inorganic Chemistry 53(14), 7500-7507. https://doi.org/10.1021/ic500829p
Sparta, M., Neese, F. (2014). Chemical applications carried out by local pair natural orbital based coupled-cluster methods Chemical Society Reviews 43(14), 5032-5041. https://doi.org/10.1039/C4CS00050A
Sparta, M., Riplinger, C., Neese, F. (2014). Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline (2014). A Pair Natural Orbital Coupled Cluster Study Journal of Chemical Theory and Computation 10(3), 1099-1108. https://doi.org/10.1021/ct400917j
Sugiura, M., Ozaki, Y., Nakamura, M., Cox, N., Rappaport, F., Boussac, A. (2014). The D1-173 amino acid is a structural determinant of the critical interaction between D1-Tyr161 (Tyr_Z) and D1-His190 in Photosystem II Biochimica et Biophysica Acta - Bioenergetics 1837(12), 1922-1931. https://doi.org/10.1016/j.bbabio.2014.08.008
Sun, Y.-F., Xu, J.-G., Tang, K., Miao, D., Gärtner, W., Scheer, H., Zhao, K.-H., Zhou, M. (2014). Orange fluorescent proteins constructed from cyanobacteriochromes chromophorylated with phycoerythrobilin Photochemical & Photobiological Sciences 13(5), 757-763. https://doi.org/10.1039/c3pp50411e
Tereniak, S.J., Carlson, R.K., Clouston, L.J., Young, V.G., Bill, E., Maurice, R., Chen, Y.-S., Kim, H.J., Gagliardi, L., Lu, C.C. (2014). Role of the Metal in the Bonding and Properties of Bimetallic Complexes Involving Manganese, Iron, and Cobalt Journal of the American Chemical Society 136(5), 1842-1855. https://doi.org/10.1021/ja409016w
Vondracek, H., Dielmann-Gessner, J., Lubitz, W., Knipp, M., Havenith, M. (2014). THz absorption spectroscopy of solvated ß-lactoglobulin Journal of Chemical Physics 141(22), 22D534. https://doi.org/10.1063/1.4903237
Wang, M., Bill, E., Weyhermüller, T., Wieghardt, K. (2014). The neutral complex [Cr^III₄(µ₃-O)₂(µ₂-CH₃CO₂)₇(^tbpy⁰)(^tbpy^•)]⁰ - A tetranuclear Cr(III) species containing a neutral (bpy⁰) and a π -radical anion (bpy^•)^1- Canadian Journal of Chemistry 92(10), 913-917. https://doi.org/10.1139/cjc-2014-0020
Wang, M., England, J., Weyhermüller, T., Wieghardt, K. (2014). Molecular and Electronic Structures of the Members of the Electron Transfer Series [Mn(bpy)₃]ⁿ (n=2+, 1+, 0, 1-) and [Mn(tpy)₂]^m (m=4+, 3+, 2+, 1+, 0). An Experimental and Density Functional Theory Study Inorganic Chemistry 53(4), 2276-2287. https://doi.org/10.1021/ic4029854
Weber, K., Erdem, Ö.F., Bill, E., Weyhermüller, T., Lubitz, W. (2014). Modeling the Active Site of [NiFe] Hydrogenases and the [NiFe_u] Subsite of the C-Cluster of Carbon Monoxide Dehydrogenases: Low-Spin Iron(II) Versus High-Spin Iron(II) Inorganic Chemistry 53(12), 6329-6337. https://doi.org/10.1021/ic500910z
Weber, K., Heise, I., Weyhermüller, T., Lubitz, W. (2014). Synthesis and Characterization of Nickel Compounds with Tetradentate Thiolate-Thioether Ligands as Precursors for [NiFe]-Hydrogenase Models European Journal of Inorganic Chemistry 2014(1), 148-155. https://doi.org/10.1002/ejic.201301223
Xu, X.L., Gutt, A., Mechelke, J., Raffelberg, S., Tang, K., Miao, D., Valle, L., Borsarelli, C.D., Zhao, K.H., Gärtner, W. (2014). Combined Mutagenesis and Kinetics Characterization of the Bilin-Binding GAF Domain of the Protein Slr1393 from the Cyanobacterium Synechocystis PCC6803 ChemBioChem 15(8), 1190-1199. https://doi.org/10.1002/cbic.201400053
Wang, M., Weyhermüller, T., Wieghardt, K. (2014). The Electron Transfer Series [Mo^III(bpy)₃]ⁿ (n=3+, 2+, 1+, 0, 1-), and the Dinuclear Species [{Mo^IIICl(^Mebpy)₂}₂(μ₂-O)]Cl₂ and [{Mo^IV(tpy٠)₂}₂(μ₂-MoO₄)](PF₆)₂٠4MeCN Chemistry - A European Journal 20(29), 9037-9044. https://doi.org/10.1002/chem.201402223
Zapata-Rivera, J., Caballol, R., Calzado, C.J., Liakos, D.G., Neese, F. (2014). On the Reaction Mechanism of the Complete Intermolecular O₂ Transfer between Mononuclear Nickel and Manganese Complexes with Macrocyclic Ligands Chemistry-A European Journal 20(41), 13296-13304. https://doi.org/10.1002/chem.201403233
Zolnhofer, E.M., Käß, M., Khusniyarov, M.M., Heinemann, F.W., Maron, L., van Gastel, M., Bill, E., Meyer, K. (2014). An Intermediate Cobalt(IV) Nitrido Complex and its N-Migratory Insertion Product Journal of the American Chemical Society 136(42), 15072-15078. https://doi.org/10.1021/ja508144j
Upadhyay, A., Das, C., Shanmugam, M., Langley, S.K., Murray, K.S., Shanmugam, M. (2014). Electronic and Magnetic Properties of a Gadolinium(III) Schiff Base Complex European Journal of Inorganic Chemistry 2014(26), 4320-4325. https://doi.org/10.1002/ejic.201402219
Losi, A., Mandalari, C., Gärtner, W. (2014). From Plant Infectivity to Growth Patterns: The Role of Blue-Light Sensing in the Prokaryotic World Plants 3(1), 70-94. https://doi.org/10.3390/plants3010070
Chaudhuri, S., Bera, S., Biswas, M.K., Roy, A.S., Weyhermüller, T., Gosh, P. (2014). Oxidovanadium(IV), oxidomolybdenum(VI) and cobalt(III) complexes of o-phenylenediamine derivatives: oxidative dehydrogenation and photoluminescence Inorganic Chemistry Frontiers 1, 331-341. https://doi.org/10.1039/C3QI00103B

Book chapters

Pantazis, D.A., Cox, N., Lubitz, W., Neese, F. (2014). Oxygen-evolving Photosystem II Encyclopedia of Inorganic and Bioinorganic Chemistry 1-13. https://doi.org/10.1002/9781119951438.eibc2166