Hahn, A. W.; Van Kuiken, B. E.; Al Samarai, M.; Atanasov, M.; Weyhermüller, T.; Cui, Y.-T.; Miyawaki, J.; Harada, Y.; Nicolaou, A.; DeBeer, S.: Measurement of the Ligand Field Spectra of Ferrous and Ferric Iron Chlorides Using 2p3d RIXS. Inorganic Chemistry 56, pp. 8203 - 8211 (2017)

Häusler, I.; Schwarze, C.; Bilal, M. U.; Ramirez, D. V.; Hetaba, W.; Kamachali, R. D.; Skrotzki, B.: Precipitation of T₁ and Phase in Al-4Cu-1Li-0.25Mn During Age Hardening: Microstructural Investigation and Phase-Field Simulation. Materials 10 (2), 117, pp. 117-1 - 117-21 (2017)

Hävecker, M.; Düngen, P.; Buller, S.; Knop-Gericke, A.; Trunschke, A.; Schlögl, R.: Restructuring of silica supported vanadia during propane oxidative dehydrogenation studied by combined synchrotron radiation based in situ soft X-ray absorption and photoemission. Catalysis, Structure and Reactivity 3 (1-2), pp. 104 - 111 (2017)

Huntington, L.; Krupicka, M.; Neese, F.; Izsák, R.: Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems. The Journal of Chemical Physics 147 (17), 174104, pp. 174104-1 - 174104-13 (2017)

Iffland, L.; Petuker, A.; van Gastel, M.; Apfel, U.: Mechanistic Implications for the Ni(I)-Catalyzed Kumada Cross-Coupling Reaction. Inorganics 5 (4), 78, pp. 78-1 - 78-13 (2017)

Jung, J.; Atanasov, M.; Neese, F.: Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes. Inorganic Chemistry 56 (15), pp. 8802 - 8816 (2017)

Kacprzak, S.; Njimona, I.; Renz, A.; Feng, J.; Reijerse, E. J.; Lubitz, W.; Krauss, N.; Scheerer, P.; Nagano, S.; Lamparter, T. et al.; Weber, S.: Intersubunit distances in full-length, dimeric, bacterial phytochrome Agp1, as measured by pulsed electron-electron double resonance (PELDOR) between different spin label positions, remain unchanged upon photoconversion. Journal of Biological Chemistry 292 (18), pp. 7598 - 7606 (2017)

Kaichev, V. V.; Saraev, A. A.; Gladky, A. Y.; Prosvirin, I. P.; Blume, R.; Teschner, D.; Hävecker, M.; Knop Gericke; Schlögl, R.; Bukhtiyarov, V. I.: Reversible Bulk Oxidation of Ni Foil During Oscillatory Catalytic Oxidation of Propane: A Novel Type of Spatiotemporal Self-Organization. Physical Review Letters 119 (2), 026001, pp. 026001-1 - 026001-5 (2017)

Kalinowski, J.; Wennmohs, F.; Neese, F.: Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock Method. Journal of Chemical Theory and Computation 13 (7), pp. 3160 - 3170 (2017)

Keller, K.; Mertens, V.; Qi, M.; Nalepa, A. I.; Godt, A.; Savitsky, A.; Jeschke, G.; Yulikov, M.: Computing distance distributions from dipolar evolution data with overtones: RIDME spectroscopy with Gd(III)-based spin labels. Physical Chemistry Chemical Physics 19 (27), pp. 17856 - 17876 (2017)

Kerruth, S.; Langner, P.; Raffelberg, S.; Gärtner, W.; Heberle, J.: Characterization of the Blue-Light-Activated Adenylyl Cyclase mPAC by Flash Photolysis and FTIR Spectroscopy. Photochemistry and Photobiology 93 (3), pp. 857 - 864 (2017)

Kertess, L.; Adamska-Venkatesh, A.; Rodriguez-Macia, P.; Rüdiger, O.; Lubitz, W.; Happe, T.: Influence of the [4Fe-4S] cluster coordinating cysteines on active site maturation and catalytic properties of C. reinhardtii [FeFe]-hydrogenase. Chemical Science 8 (12), pp. 8127 - 8137 (2017)

Kertess, L.; Wittkamp, F.; Sommer, C.; Esselborn, J.; Rüdiger, O.; Reijerse, E. J.; Hofmann, E.; Lubitz, W.; Winkler, M.; Happe, T. et al.; Apfel, U.-P.: Chalcogenide substitution in the [2Fe] cluster of [FeFe]-hydrogenases conserves high enzymatic activity. Dalton Transactions 46 (48), pp. 16947 - 16958 (2017)

Khannam, M.; Weyhermüller, T.; Goswami, U.; Mukherjee, C.: A highly stable L-alanine-based mono(aquated) Mn(II) complex as a T-1-weighted MRI contrast agent. Dalton Transactions 46 (31), pp. 10426 - 10432 (2017)

Klementyeva, S. V.; Gritsan, N. P.; Khusniyarov, M. M.; Witt, A.; Dmitriev, A. A.; Suturina, E. A.; Hill, N. D. D.; Roemmele, T. L.; Gamer, M. T.; Boere, R. T. et al.; Roesky, P. W.; Zibarev, A. V.; Konchenko, S. N.: The First Lanthanide Complexes with a Redox-Active Sulfur Diimide Ligand: Synthesis and Characterization of [LnCp*₂(RN=) ₂S], Ln= Sm, Eu, Yb; R= SiMe ₃. Chemistry – A European Journal 23 (6), pp. 1278 - 1290 (2017)

Kopka, B.; Magerl, K.; Savitsky, A.; Davari, M. D.; Röllen, K.; Bocola, M.; Dick, B.; Schwaneberg, U.; Jäger, K.-E.; Krauss, U.: Electron transfer pathways in a light, oxygen, voltage (LOV) protein devoid of the photoactive cysteine. Scientific Reports 7, 13346, pp. 13346-1 - 13346-16 (2017)

Kowalska, J. K.; Nayyar, B.; Rees, J. A.; Schiewer, C. E.; Lee, S. C.; Kovacs, J. A.; Meyer, F.; Weyhermüller, T.; Otero, E.; DeBeer, S.: Iron L_2,3-Edge X-ray Absorption and X-ray Magnetic Circular Dichroism Studies of Molecular Iron Complexes with Relevance to the FeMoco and FeVco Active Sites of Nitrogenase. Inorganic Chemistry 56 (14), pp. 8147 - 5158 (2017)

Koziej, D.; DeBeer, S.: Application of Modern X-ray Spectroscopy in Chemistry-Beyond Studying the Oxidation State. Chemistry of Materials 29 (17), pp. 7051 - 7053 (2017)

Krupicka, M.; Sivalingam, K.; Huntington, L.; Auer, A. A.; Neese, F.: A toolchain for the automatic generation of computer codes for correlated wavefunction calculations. Journal of Computational Chemistry 38 (21), pp. 1853 - 1868 (2017)

Kupper, C.; Mondal, B.; Serrano-Plana, J.; Klawitter, I.; Neese, F.; Costas, M.; Ye, S.; Meyer, F.: Nonclassical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways. Journal of the American Chemical Society 139 (26), pp. 8939 - 8949 (2017)