Publications

2017

Journals

Wang, F., Widmann, D., Heenemann, M., Diemant, T., Biskupek, J., Schlögl, R., Behn, R.J. (2017). The role of electronic metal-support interactions and its temperature dependence: CO adsorption and CO oxidation on Au/TiO₂ catalysts in the presence of TiO₂ bulk defects Journal of Catalysis 354, 46-60. https://doi.org/10.1016/j.jcat.2017.07.029
Dilla, M., Schlögl, R., Strunk, J. (2017). Photocatalytic CO₂ Reduction Under Continuous Flow High-Purity Conditions: Quantitative Evaluation of CH₄ Formation in the Steady-State ChemCatChem 9(4), 696-704. https://doi.org/10.1002/cctc.201601218
Marchione, D., Izquierdo, M.A., Bistoni, G., Havenith, R.W.A., Macchioni, A., Zuccaccia, D., Tarantelli, F., Belpassi, L. (2017). ¹³C NMR Spectroscopy of N-Heterocyclic Carbenes Can Selectively Probe sigma Donation in Gold(I),Complexes Chemistry - A European Journal 23(11), 2722-2728. https://doi.org/10.1002/chem.201605502
Stoychev, G.L., Auer, A.A., Neese, F. (2017). Automatic Generation of Auxiliary Basis Sets Journal of Chemical Theory and Computation 13(2), 554-562. https://doi.org/10.1021/acs.jctc.6b01041
Bukhtiyarova, M., Lunkenbein, T., Kähler, K., Schlögl, R. (2017). Methanol Synthesis from Industrial CO₂ Sources: A Contribution to Chemical Energy Conversion Catalysis Letters 147(2), 416-427. https://doi.org/10.1007/s10562-016-1960-x
Shelaev, I., Gorka, M., Savitsky, A., Kurashov, V., Mamedov, M., Gostev, F., Möbius, K., Nadtochenko, V., Golbeck, J., Semenov, A. (2017). Effect of Dehydrated Trehalose Matrix on the Kinetics of Forward Electron Transfer Reactions in Photosystem I Journal of Research in Physical Chemistry and Chemical Physics 231(2), 325-345. https://doi.org/10.1515/zpch-2016-0860
Velasco-Vélez, J.J., Jones, T.E., Pfeifer, V., Dong, C.L., Chen, Y.X., Chen, C.M., Chen, H.Y., Lu, Y.R., Chen, J.M., Schlögl, R., Knop-Gericke, A., Chuang, C.H. (2017). Trends in reactivity of electrodeposited 3d transition metals on gold revealed by operando soft X-ray absorption spectroscopy during water splitting Journal of Physics D - Applied Physics 50(2), 24002. https://doi.org/10.1088/1361-6463/50/2/024002
Hävecker, M., Düngen, P., Buller, S., Knop-Gericke, A., Trunschke, A., Schlögl, R. (2017). 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, 104-111. https://doi.org/10.1080/2055074X.2017.1287535
Aijaz, A., Masa, J., Rösler, C., Xia, W., Weide, P., Fischer, R.A., Schuhmann, W., Muhler, M. (2017). Metal-Organic Framework Derived Carbon Nanotube Grafted Cobalt/Carbon Polyhedra Grown on Nickel Foam: An Efficient 3D Electrode for Full Water Splitting ChemElectroChem 4(1), 188-193. https://doi.org/10.1002/celc.201600452
Bistoni, G., Auer, A.A., Neese, F. (2017). Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study Chemistry - A European Journal 23(4), 865-873. https://doi.org/10.1002/chem.201604127
Elfgen, R., Hollóczki, O., Ray, P., Groh, M.F., Ruck, M., Kirchner, B. (2017). Theoretical Investigation of the Te₄Br₂ Molecule in Ionic Liquids Zeitschrift für Anorganische und Allgemeine Chemie 643(1), 41-52. https://doi.org/10.1002/zaac.201600342
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., Boeré, R.T., Roesky, P.W., Zibarev, A.V., Konchenko, S.N. (2017). The First Lanthanide Complexes with a Redox-Active Sulfur Diimide Ligand: Synthesis and Characterization of [LnCp*₂(RN=)₂S], Ln= Sm, Eu, Yb; R= SiMe₃ Chemistry - A European Journal 23(6), 1278-1290. https://doi.org/10.1002/chem.201604340
Losi, A., Gärtner, W. (2017). Solving Blue Light Riddles: New Lessons from Flavin-binding LOV Photoreceptors. Photochemistry and Photobiology 93(1), 141-158. doi.org/10.1111/php.12674
Gärtner, W. (2017). In-Planta Expression: Searching for the Genuine Chromophores of Cryptochrome-3 from Arabidopsis thaliana Photochemistry and Photobiology 93(1), 382-384. https://doi.org/10.1111/php.12693
Anke, B., Rohloff, M., Willinger, M.G., Hetaba, W., Fischer, A., Lerch, M. (2017). Improved photoelectrochemical performance of bismuth vanadate by partial O/F-substitution Solid State Sciences 63, 1-8. https://doi.org/10.1016/j.solidstatesciences.2016.11.004
Roy, L., Ghosh, B., Paul, A. (2017). Lewis Acid Promoted Hydrogenation of CO₂ and HCOO- by Amine Boranes: Mechanistic Insight from a Computational Approach Journal of Physical Chemistry A 121(27), 5204-5216. https://doi.org/10.1021/acs.jpca.7b03843
Kaichev, V.V., Saraev, A.A., Gladky, A.Y., Prosvirin, I.P., Blume, R., Teschner, D., Hävecker, M., Knop-Gericke, A., Schlögl, R., Bukhtiyarov, V.I. (2017). Reversible Bulk Oxidation of Ni Foil During Oscillatory Catalytic Oxidation of Propane: A Novel Type of Spatiotemporal Self-Organization Physical Review Letters 119(2), 26001. https://doi.org/10.1103/PhysRevLett.119.026001
Willinger, E., Tarasov, A., Blume, R., Rinaldi, A., Timpe, O., Massué, C., Scherzer, M., Noack, J., Schlögl, R., Willinger, M.G. (2017). Characterization of the Platinum-Carbon Interface for Electrochemical Applications ACS Catalysis 7(7), 4395-4407. https://doi.org/10.1021/acscatal.7b00614
Kalinowski, J., Wennmohs, F., Neese, F. (2017). 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), 3160-3170. https://doi.org/10.1021/acs.jctc.7b00030
Sparta, M., Retegan, M., Pinski, P., Riplinger, C., Becker, U., Neese, F. (2017). Multilevel Approaches within the Local Pair Natural Orbital Framework Journal of Chemical Theory and Computation 13(7), 3198-3207. https://doi.org/10.1021/acs.jctc.7b00260
Bistoni, G., Riplinger, C., Minenkov, Y., Cavallo, L., Auer, A.A., Neese, F. (2017). Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach Journal of Chemical Theory and Computation 13(7), 3220-3227. https://doi.org/10.1021/acs.jctc.7b00352
Simon, J., Losi, A., Zhao, K.H., Gärtner, W. (2017). FRET in a Synthetic Flavin- and Bilin-binding Protein Photochemistry and Photobiology 93(4), 1057-1062. https://doi.org/10.1111/php.12707
Xu, Q.Z., Tang, Q.Y., Han, J.X., Ding, W.L., Zhao, B.Q., Zhou, M., Gärtner, W., Scheer, H., Zhao, K.H. (2017). Chromophorylation (in Escherichia coli),of allophycocyanin B subunits from far-red light acclimated Chroococcidiopsis thermalis sp. PCC7203 Photochemical and Photobiological Sciences 16(7), 1153-1161. https://doi.org/10.1039/c7pp00066a
Van Kuiken, B.E., Ross, M.R., Strader, M.L., Cordones, A.A., Cho, H.N., Lee, J.H., Schoenlein, R.W., Khalil, M. (2017). Picosecond sulfur K-edge X-ray absorption spectroscopy with applications to excited state proton transfer Structural Dynamics 4(4), 44021. https://doi.org/10.1063/1.4983157
Chakraborty, U., Demeshko, S., Meyer, F., Rebreyend, C., de Bruin, B., Atanasov, M., Neese, F., Mühldorf, B., Wolf, R. (2017). Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I),Complex with 15 Valence Electrons Angewandte Chemie International Edition 56(27), 7995-7999. https://doi.org/10.1002/anie.201702454
Wu, K.H., Shi, W., Wang, D., Xu, J.Y., Ding, Y.X., Lin, Y.M., Qi, W., Zhang, B.S., Su, D.S (2017). In Situ Electrostatic Modulation of Path Selectivity for the Oxygen Reduction Reaction on Fe-N Doped Carbon Catalyst Chemistry of Materials 29(11), 4649-4653. https://doi.org/10.1021/acs.chemmater.7b01619
Spanos, I., Auer, A.A., Neugebauer, S., Deng, X.H., Tüysüz, H., Schlögl, R. (2017). Standardized Benchmarking of Water Splitting Catalysts in a Combined Electrochemical Flow Cell/Inductively Coupled Plasma-Optical Emission Spectrometry (ICP-OES) Setup ACS Catalysis 7(6), 3768-3778. https://doi.org/10.1021/acscatal.7b00632
Gaggioli, C.A., Bistoni, G., Ciancaleoni, G., Tarantelli, F., Belpassi, L., Belanzoni, P. (2017). Modulating the Bonding Properties of N-Heterocyclic Carbenes (NHCs): A Systematic Charge-Displacement Analysis Chemistry - A European Journal 23(31), 7558-7569. https://doi.org/10.1002/chem.201700638
Paul, S., Neese, F., Pantazis, D.A. (2017). Structural models of the biological oxygen-evolving complex: achievements, insights, and challenges for biomimicry Green Chemistry 19(10), 2309-2325. https://doi.org/10.1039/c7gc00425g
Massué, C., Pfeifer, V., Huang, X., Noack, J., Tarasov, A., Cap, S., Schlögl, R. (2017). High-Performance Supported Iridium Oxohydroxide Water Oxidation Electrocatalysts ChemSusChem 10(9), 1943-1957. https://doi.org/10.1002/cssc.201601817
Massué, C., Huang, X., Tarasov, A., Ranjan, C., Cap, S., Schlögl, R. (2017). Microwave-Assisted Synthesis of Stable and Highly Active Ir Oxohydroxides for Electrochemical Oxidation of Water ChemSusChem 10(9), 1958-1968. https://doi.org/10.1002/cssc.201601864
Pavoševic, F., Peng, C., Pinski, P., Riplinger, C., Neese, F., Valeev, E.F. (2017). SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals Journal of Chemical Physics 146(17), 174108. https://doi.org/10.1063/1.4979993
Kacprzak, S., Njimona, I., Renz, A., Feng, J., Reijerse, E., Lubitz, W., Krauss, N., Scheerer, P., Nagano, S., Lamparter, T., Weber, S. (2017). 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), 7598-7606. https://doi.org/10.1074/jbc.M116.761882
Gehrke, S., Schmitz, K., Hollóczki, O. (2017). Is Carbene Formation Necessary for Dissolving Cellulose in Ionic Liquids? Journal of Physical Chemistry B, 121(17), 4521-4529. https://doi.org/10.1021/acs.jpcb.7b00631
Tian, L.J., Xu, P.Q., Chukhutsina, V.U., Holzwarth, A.R., Croce, R (2017). Zeaxanthin-dependent nonphotochemical quenching does not occur in photosystem I in the higher plant Arabidopsis thaliana Proceedings of the National Academy of Sciences USA 114(18), 4828-4832. https://doi.org/10.1073/pnas.1621051114
Schweinfurth, D., Krzystek, J., Atanasov, M., Klein, J., Hohloch, S., Telser, J., Demeshko, S., Meyer, F., Neese, F., Sarkar, B. (2017). Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes Inorganic Chemistry 56(9), 5253-5265. https://doi.org/10.1021/acs.inorgchem.7b00371
Losi, A., Bonomi, H.R., Michael, N., Tang, K., Zhao, K.H. (2017). Time-Resolved Energetics of Photoprocesses in Prokaryotic Phytochrome-Related Photoreceptors Photochemistry and Photobiology 93(3), 733-740. https://doi.org/10.1111/php.12728
Kerruth, S., Langner, P., Raffelberg, S., Gärtner, W., Heberle, J. (2017). Characterization of the Blue-Light-Activated Adenylyl Cyclase mPAC by Flash Photolysis and FTIR Spectroscopy Photochemistry and Photobiology 93(3), 857-864. https://doi.org/10.1111/php.12746
Lin, Y.M., Feng, Z.B., Yu, L.H., Gu, Q.G., Wu, S.C., Su, D.S. (2017). Insights into the surface chemistry and electronic properties of sp² and sp³ -hybridized nanocarbon materials for catalysis Chemical Communications 53(35), 4834-4837. https://doi.org/10.1039/c7cc02354e
Kurth, D., Amadio, A., Ordoñez, O.F., Albarracin, V.H., Gärtner, W., Farías, M.E. (2017). Arsenic metabolism in high altitude modern stromatolites revealed by metagenomic analysis Scientific Reports 7, 1024. https://doi.org/10.1038/s41598-017-00896-0
Römelt, C., Song, J.S., Tarrago, M., Rees, J.A., van Gastel, M., Weyhermüller, T., DeBeer, S., Bill, E., Neese, F., Ye, S. (2017). Electronic Structure of a Formal Iron(0), Porphyrin Complex Relevant to CO₂ Reduction Inorganic Chemistry 56(8), 4745-4750. https://doi.org/10.1021/acs.inorgchem.7b00401
Minenkov, Y., Bistoni, G., Riplinger, C., Auer, A.A., Neese, F., Cavallo, L. (2017). Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation Physical Chemistry Chemical Physics 19(14), 9374-9391. https://doi.org/10.1039/c7cp00836h
Paul, S., Cox, N., Pantazis, D.A. (2017). What Can We Learn from a Biomimetic Model of Nature's Oxygen- Evolving Complex? Inorganic Chemistry 56(7), 3875-3888. https://doi.org/10.1021/acs.inorgchem.6b02777
Rodríguez-Maciá, P., Birrell, J.A., Lubitz, W., Rüdiger, O. (2017). Electrochemical Investigations on the Inactivation of the [FeFe] Hydrogenase from Desulfovibrio desulfuricans by O₂ or Light under Hydrogen-Producing Conditions ChemPlusChem 82(4), 540-545. https://doi.org/10.1002/cplu.201600508 Frontspiece
Suturina, E.A., Nehrkorn, J., Zadrozny, J.M., Liu, J., Atanasov, M., Weyhermüller, T., Maganas, D., Hill, S., Schnegg, A., Bill, E., Long, J.R., Neese, F. (2017). Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)₄]^2- Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations Inorganic Chemistry 56(5), 3102-3118. https://doi.org/10.1021/acs.inorgchem.7b00097
Dilla, M., Pougin, A., Strunk, J. (2017). Evaluation of the plasmonic effect of Au and Ag on Ti-based photocatalysts in the reduction of CO₂ to CH₄ Journal of Energy Chemistry 26(2), 277-283. https://doi.org/10.1016/j.jechem.2016.09.009
Popov, A.A., Lukina, E.A., Rapatskiy, L., Kulik, L.V. (2017). Time-domain shape of electron spin echo signal of spin-correlated radical pairs in polymer/fullerene blends Journal of Magnetic Resonance 276, 86-94. https://doi.org/10.1016/j.jmr.2017.01.016
Möbius, K. (2017). Preface: Kev Salikov's 80^th Birthday: Small Interactions With Large Consequences Journal of Research In Physical Chemistry & Chemical Physics 231(3), 471-477. https://doi.org/10.1515/zpch-2016-5007
Rees, J.A., Bjornsson, R., Kowalska, J.K., Lima, F.A., Schlesier, J., Sippel, D., Weyhermüller, T., Einsle, O., Kovacs, J.A., DeBeer, S. (2017). Comparative electronic structures of nitrogenase FeMoco and FeVco Dalton Transactions, 46(8), 2445-2455. https://doi.org/10.1039/c7dt00128b Back cover
Gu, Q.Q., Wen, G.D., Ding, Y.X., Wu, K.H., Chen, C.M., Su, D.S. (2017). Reduced graphene oxide: a metal-free catalyst for aerobic oxidative desulfurization Green Chemistry 19(4), 1175-1181. https://doi.org/10.1039/c6gc02894b
Dammers, S., Zimmermann, T.P., Walleck, S., Stammler, A., Bögge, H., Bill, E., Glaser, T. (2017). A Mixed-Valence Fluorido-Bridged Fe^IIFe^III Complex Inorganic Chemistry 56(4), 1779-1782. https://doi.org/10.1021/acs.inorgchem.6b03093
Horitani, M., Offenbacher, A.R., Carr, C.A.M., Yu, T., Hoeke, V., Cutsail III, G.E., Hammes-Schiffer, S., Klinman, J.P., Hoffman, B.M. (2017). ¹³C ENDOR Spectroscopy of Lipoxygenase-Substrate Complexes Reveals the Structural Basis for C-H Activation by Tunneling Journal of the American Chemical Society 139(5), 1984-1997. https://doi.org/10.1021/jacs.6b11856
Bjornsson, R., Neese, F., DeBeer, S. (2017). Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge Inorganic Chemistry 56(3), 1470-1477. https://doi.org/10.1021/acs.inorgchem.6b02540
Andrei, V., Bethke, K., Madzharova, F., Beeg, S., Knop-Gericke, A., Kneipp, J., Rademann, K (2017). Size Dependence of Electrical Conductivity and Thermoelectric Enhancements in Spin-Coated PEDOT:PSS Single and Multiple Layers Advanced Electronic Materials 3(2), 1600473. https://doi.org/10.1002/aelm.201600473
Völter, J., Schlögl, R. (2017). 50 Years of German Catalysis Meetings: From Twin Roots to a Joint Success Story ChemCatChem, 9(4), 527-532. https://doi.org/10.1002/cctc.201700011
Schlögl, R. (2017). Catalysis 4.0 ChemCatChem 9(4), 533-541. https://doi.org/10.1002/cctc.201700026 Inside Back Cover
Kube, P., Frank, B., Wrabetz, S., Kröhnert, J., Hävecker, M., Velasco-Vélez, J.J., Noack, J., Schlögl, R., Trunschke, A. (2017). Functional Analysis of Catalysts for Lower Alkane Oxidation ChemCatChem 9(4), 573-585. https://doi.org/10.1002/cctc.201601194
Ortega, K.F., Rein, D., Lüttmann, C., Heese, J., Özcan, F., Heidelmann, M., Folke, J., Kähler, K., Schlögl, R., Behrens, M. (2017). Ammonia Decomposition and Synthesis over Multinary Magnesioferrites: Promotional Effect of Ga on Fe Catalysts for the Decomposition Reaction ChemCatChem 9(4), 659-671. https://doi.org/10.1002/cctc.201601355
Rellán-Piñeiro, M., Garcia-Ratés, M., López, N. (2017). A mechanism for the selective epimerization of the glucose mannose pair by Mo-based compounds: towards catalyst optimization Green Chemistry 19(24), 5932-5939. https://doi.org/10.1039/c7gc02692g
Gehrke, S., Hollóczki, O. (2017). Are There Carbenes in N-Heterocyclic Carbene Organocatalysis? Angewandte Chemie International Edition 56(51), 16395-16398. https://doi.org/10.1002/anie.201708305
Ghosh, K.K., van Gemmeren, M. (2017). Y Pd-Catalyzed ß-C(sp³)-H Arylation of Propionic Acid and Related Aliphatic Acids Chemistry - A European Journal 23(70), 17697-17700. https://doi.org/10.1002/chem.201705449
Castillo, R.G., Banerjee, R., Allpress, C.J., Rohde, G.T., Bill, E., Que Jr., L., Lipscomb, J.D., DeBeer, S. (2017). High-Energy-Resolution Fluorescence-Detected X-ray Absorption of the Q Intermediate of Soluble Methane Monooxygenase Journal of the American Chemical Society 139(49), 18024-18033. https://doi.org/10.1021/jacs.7b09560
Dilla, M., Mateblowski, A., Ristig, S., Strunk, J. (2017). Photocatalytic CO₂ Reduction under Continuous Flow High-Purity Conditions: Influence of Light Intensity and H₂O Concentration ChemCatChem 9(23), 4345-4352. https://doi.org/10.1002/cctc.201701189 Cover Feature
Massué, C., Pfeifer, V., van Gastel, M., Noack, J., Algara-Siller, G., Cap, S., Schlögl, R. (2017). Reactive Electrophilic O^I- Species Evidenced in High-Performance Iridium Oxohydroxide Water Oxidation Electrocatalysts ChemSusChem 10(23), 4786-4798. https://doi.org/10.1002/cssc.201701291
Decaneto, E., Vasilevskaya, T., Kutin, Y., Ogata, H., Grossman, M., Sagi, I., Havenith, M., Lubitz, W., Thiel, W., Cox, N. (2017). Solvent water interactions within the active site of the membrane type I matrix metalloproteinase Physical Chemistry Chemical Physics 19(45), 30316-30331. https://doi.org/10.1039/c7cp05572b Front Cover
Auer, A.A., Bistoni, G., Kitschke, P., Mehring, M., Ebert, T., Spange, S. (2017). Electronic Structure Calculations and Experimental Studies on the Thermal Initiation of the Twin Polymerization Process ChemPlusChem 82(12), 1396-1407. https://doi.org/10.1002/cplu.201700358
Elfgen, R., Hollóczki, O., Kirchner, B. (2017). A Molecular Level Understanding of Template Effects in Ionic Liquids Accounts of Chemical Research 50(12), 2949-2957. https://doi.org/10.1021/acs.accounts.7b00436
Chang, J.S., Tan, J.K., Shah, S.N., Mateblowski, A., Strunk, J., Poh, P.E., Chong, M.N. (2017). Morphological tunable three-dimensional flower-like zinc oxides with high photoactivity for targeted environmental Remediation: Degradation of emerging micropollutant and radicals trapping experiments Journal of the Taiwan Institute of Chemical Engineers 81, 206-217. https://doi.org/10.1016/j.jtice.2017.10.030
Strunk, J., Bañares, M.A., Wachs, I.E. (2017). Vibrational Spectroscopy of Oxide Overlayers Topics in Catalysis 60(19-20), 1577-1617. https://doi.org/10.1007/s11244-017-0841-x
Schumann, J., Kröhnert, J., Frei, E., Schlögl, R., Trunschke, A. (2017). IR-Spectroscopic Study on the Interface of Cu-Based Methanol Synthesis Catalysts: Evidence for the Formation of a ZnO Overlayer Topics in Catalysis 60(19-20), 1735-1743. https://doi.org/10.1007/s11244-017-0850-9
Kertess, L., Adamska-Venkatesh, A., Rodríguez-Maciá, P., Rüdiger, O., Lubitz, W., Happe, T. (2017). Influence of the [4Fe-4S] cluster coordinating cysteines on active site maturation and catalytic properties of C. reinhardtii [FeFe]-hydrogenase Chemical Science 8(12), 8127-8137. https://doi.org/10.1039/c7sc03444j
Möbius, K., Lubitz, W., Savitsky, A. (2017). Jim Hyde and the ENDOR Connection: A Personal Account Applied Magnetic Resonance 48(11-12), 1149-1183. https://doi.org/10.1007/s00723-017-0959-9
Pavlovic, Z., Ranjan, C., van Gastel, M., Schlögl, R. (2017). The active site for the water oxidising anodic iridium oxide probed through in situ Raman spectroscopy Chemical Communications 53(92), 12414-12417. https://doi.org/10.1039/c7cc05669a
Rein, D., Ortega, K.F., Weidenthaler, C., Bill, E., Behrens, M. (2017). The roles of Co-precipitation pH, phase-purity and alloy formation for the ammonia decomposition activity of Ga-promoted Fe/MgO catalysts Applied Catalysis A - General 548, 52-61. https://doi.org/10.1016/j.apcata.2017.09.004
Gu, Q.Q., Lin, Y.M., Heumann, S., Su, D.S. (2017). Nanocarbons for Catalytic Desulfurization Chemistry - An Asian Journal 12(22), 2876-2883. https://doi.org/10.1002/asia.201700995
Mai, S., Plasser, F., Pabst, M., Neese, F., Köhn, A., González, L. (2017). Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method Journal of Chemical Physics 147(18), 184109. https://doi.org/10.1063/1.4999687
Grimme, S., Bannwarth, C., Dohm, S., Hansen, A., Pisarek, J., Pracht, P., Seibert, J., Neese, F. (2017). Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra Angewandte Chemie International Edition 56(46), 14763-14769. https://doi.org/10.1002/anie.201708266
Masliuk, L., Heggen, M., Noack, J., Girgsdies, F., Trunschke, A., Hermann, K.E., Willinger, M.G., Schlögl, R., Lunkenbein, T. (2017). Structural Complexity in Heterogeneous Catalysis: Cataloging Local Nanostructures Journal of Physical Chemistry C 121(43), 24093-24103. https://doi.org/10.1021/acs.jpcc.7b08333
Fan, H., Huang, X., Kähler, K., Folke, J., Girgsdies, F., Teschner, D., Ding, Y., Hermann, K., Schlögl, R., Frei, E. (2017). In-Situ Formation of Fe Nanoparticles from FeOOH Nanosheets on γ-Al₂O₃ as Efficient Catalysts for Ammonia Synthesis ACS Sustainable Chemistry and Engineering 5(11), 10900-10909. https://doi.org/10.1021/acssuschemeng.7b02812
Monte-Pérez, I., Kundu, S., Chandra, A., Craigo, K.E., Chernev, P., Kuhlmann, U., Dau, H., Hildebrandt, P., Greco, C., Van Stappen, C., Lehnert, N., Ray, K. (2017). Temperature Dependence of the Catalytic Two-versus Four-Electron Reduction of Dioxygen by a Hexanuclear Cobalt Complex Journal of the American Chemical Society 139(42), 15033-15042. https://doi.org/10.1021/jacs.7b07127
Rodríguez-Maciá, P., Pawlak, K., Rüdiger, O., Reijerse, E.J., Lubitz, W., Birrell, J.A. (2017). Intercluster Redox Coupling Influences Protonation at the H-cluster in [FeFe] Hydrogenases Journal of the American Chemical Society 139(42), 15122-15134. https://doi.org/10.1021/jacs.7b08193 Cover
Sirohiwal, A., Hathwar, V.R., Dey, D., Chopra, D. (2017). Investigation of Chemical Bonding in In Situ Cryocrystallized Organometallic Liquids ChemPhysChem 18(20), 2859-2863. https://doi.org/10.1002/cphc.201700585
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Khannam, M., Weyhermüller, T., Goswami, U., Mukherjee, C. (2017). A highly stable L-alanine-based mono(aquated) Mn(II) complex as a T₁-weighted MRI contrast agent Dalton Transactions 46 10426-10432. https://doi.org/10.1039/c7dt02282d
Lehmkuhl, S., Emondts, M., Schubert, L., Spannring, P., Klankermayer, J., Blümich, B., Schleker, P.P.M. (2017). Hyperpolarizing Water with Parahydrogen ChemPhysChem 18(18), 2426-2429. https://doi.org/10.1002/cphc.201700750
Levin, N. Perdoménico, J., Bill, E., Weyhermüller, T., Slep, L.D. (2017). Pushing the photodelivery of nitric oxide to the visible: are {FeNO}7 complexes good candidates? Dalton Transactions 46, 16058-16064. https://doi.org/10.1039/c7dt03142d
Lohmiller T., Krewald V., Sedoud A., Rutherford A.W., Neese F., Lubitz W., Pantazis D.A., Cox N. (2017). The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge Journal of the American Chemical Society 139(41), 14412-14424. https://doi.org/10.1021/jacs.7b05263
Nalepa, A., Malferrari, M., Lubitz, W., Venturoli, G., Möbius, K., Savitsky, A. (2017). Local water sensing: water exchange in bacterial photosynthetic reaction centers embedded in a trehalose glass studied using multiresonance EPR Physical Chemistry Chemical Physics 19, 28388-28400. https://doi.org/10.1039/c7cp03942e
Pathak, S., Lang, L., Neese, F. (2017). A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications The Journal of Chemical Physics 147, 234109. https://doi.org/10.1063/1.5017942
Pederson, K.S., Woodruff, D.N., Singh, S.K., Tressaud, A., Durand, E., Atanasov, M., Perlepe, P., Ollefs, K., Wilheilm, F., Mathonière, Neese, F., Rogalev, A., Bendix, J., Clérac (2017).[OsF₆]^x−: Molecular Models for Spin‐Orbit Entangled Phenomena Chemistry – A European Journal 23(47), 11244-11248. https://doi.org/10.1002/chem.201702894
Petuker, A., Gerschel, P., Piontek, S., Ritterskamp, N., Wittkamp, F., Iffland, L., Miller, R., van Gastel, M., Apfel, U.-A. (2017). Spectroscopic and reactivity differences in metal complexes derived from sulfur containing Triphos homologs Dalton Transactions 46, 13251-13262. https://doi.org/10.1039/c7dt01459g
Pougin, A., Lüken, A., Klinkhammer, C., Hiltrop, D., Kauer, M., Tölle, K., Havenith-Newen, M., Morgenstern, K., Grünert, W., Muhler, M., Strunk, J. (2017). Probing Oxide Reduction and Phase Transformations at the Au-TiO₂ Interface by Vibrational Spectroscopy Topics in Catalysis 60(19-20), 1744-1753. https://doi.org/10.1007/s11244-017-0851-8
Preda, A.M., Schneider, W.B., Schaarschmidt, D., Lang, H., Metens, L., Auer, A.A., Mehring, M. (2017). The role of dispersion type metal⋯π interaction in the enantiotropic phase transition of two polymorphs of tris-(thienyl)bismuthine Dalton Transactions 46, 13492-13501. https://doi.org/10.1039/c7dt02567j
Sidabras, J.W., Sarna, T., Mett, R.R., Hyde, J.S. (2017). Uniform field loop-gap resonator and rectangular TE_U02 for aqueous sample EPR at 94 GHz Journal of Magnetic Resonance 282, 129-135. https://doi.org/10.1016/j.jmr.2017.08.001
Yanai, T., Kurashige, Y., Saitow, M., Chalupský, J., Lindh, R., Malmqvist, P.-Ă. (2017). Influence of the choice of projection manifolds in the CASPT2 implementation Molecular Physics 115(17-18), 2077-2085. https://doi.org/10.1080/00268976.2016.1271152
Zhang, L., Ding, Y., Wu, K.-H., Niu, Y., Luo, J., Yang, X., Zhang, B., Su, D. (2017). Pd@C core–shell nanoparticles on carbon nanotubes as highly stable and selective catalysts for hydrogenation of acetylene to ethylene Nanoscale 9, 14317-14321. https://doi.org/10.1039/c7nr04992g
Emondts, M., Colell, J.F.P., Blümich, B., Schleker, P.P.M. (2017). Polarization transfer efficiency in PHIP experiments Physical Chemistry Chemical Physics 19, 21933-21937. https://doi.org/10.1039/c7cp04296e
Sidabras, J.W., Reijerse, E.J., Lubitz, W. (2017). Uniform Field Re-entrant Cylindrical TE_01U Cavity for Pulse Electron Paramagnetic Resonance Spectroscopy at Q-band Applied Magnetic Resonance 48(11-12), 1301-1314. https://doi.org/10.1007/s00723-017-0955-0
Guo, Y., Sivalingam, K., Valeev, E.F., Neese, F. (2017). Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12) The Journal of Chemical Physics 147, 064110. https://doi.org/10.1063/1.4996560
Matsuoka, H., Retegan, M., Schmitt, L., Höger, S., Neese, F., Schiemann, O. (2017). Time-Resolved Electron Paramagnetic Resonance and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters Journal of the American Chemical Society 139(17), 12968-12975. https://doi.org/10.1021/jacs.7b04561
Caldararu, O., Olsson, M.A., Riplinger, C., Neese, F., Ryde, U. (2017). Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T) Journal of Computer-Aided Molecular Design 31(1), 87-106. https://doi.org/10.1007/s10822-016-9957-5
Engelbrecht V., Rodríguez-Maciá P., Esselborn J., Sawyer A., Hemschemeier A., Rüdiger O., Lubitz W., Winkler M., Happe T. (2017). The structurally unique photosynthetic Chlorella variabilis NC64A hydrogenase does not interact with plant-type ferredoxins Biochimica et Biophysica Acta (BBA) – Bioenergetics 1858(9), 771-778. https://doi.org/10.1016/j.bbabio.2017.06.004

Book chapters

Reijerse, E., Savitsky, A. (2017). Electron Paramagnetic Resonance Instrumentation EPR Spectroscopy: Fundamentals and Methods Chapter 12 6(1), 235-260. https://doi.org/10.1002/9780470034590.emrstm1511
Neese, F. (2017). Quantum Chemistry and EPR Parameters EPR Spectroscopy: Fundamentals and Methods Chapter 7 6(1), 115-142. https://doi.org/10.1002/9780470034590.emrstm1505
Decaneto, E., Lubitz, W., Ogata, H. (2017). Structural Studies of Matrix Metalloproteinase by X-Ray Diffraction Matrix Metalloproteases. Methods in Molecular Biology 1579, 49-60. https://doi.org/10.1007/978-1-4939-6863-3_4
Gensch, T., Viappiani, C., Braslavsky, S.E. (2017). Laser Induced Optoacoustic Spectroscopy Encyclopedia of Spectroscopy and Spectrometry (Third Edition) 539-547. https://doi.org/10.1016/B978-0-12-409547-2.10992-8