Scientific Publications

Journal Article (109)

1.
Journal Article
Aijaz, A.; Masa, J.; Rösler, C.; Antoni, H.; Fischer, R. A.; Schuhmann, W.; Muhler, M.: MOF-Templated Assembly Approach for Fe3C Nanoparticles Encapsulated in Bamboo-Like N-Doped CNTs: Highly Efficient Oxygen Reduction under Acidic and Basic Conditions. Chemistry – A European Journal 23 (50 Sp. Iss. SI), pp. 12125 - 12130 (2017)
2.
Journal Article
Aijaz, A.; Masa, J.; Rösler, C.; Xia, W.; Weide, P.; Fischer, R. A.; Schuhmann, W.; Muhler, M.: 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), pp. 188 - 193 (2017)
3.
Journal Article
Andrei, V.; Bethke, K.; Madzharova, F.; Beeg, S.; Knop-Gericke, A.; Kneipp, J.; Rademann, K.: Size Dependence of Electrical Conductivity and Thermoelectric Enhancements in Spin-Coated PEDOT:PSS Single and Multiple Layers. Advanced Electronic Materials 3 (2), 1600473, pp. 1600473-1 - 1600473-8 (2017)
4.
Journal Article
Anke, B.; Rohloff, M.; Willinger, M. G.; Hetaba, W.; Fischer, A.; Lerch, M.: Improved photoelectrochemical performance of bismuth vanadate by partial O/F-substitution. Solid State Sciences 63, pp. 1 - 8 (2017)
5.
Journal Article
Auer, A. A.; Bistoni, G.; Kitschke, P.; Mehring, M.; Ebert, T.; Spange, S.: Electronic Structure Calculations and Experimental Studies on the Thermal Initiation of the Twin Polymerization Process. ChemPlusChem 82 (12), pp. 1396 - 1407 (2017)
6.
Journal Article
Bergner, M.; Roy, L.; Dechert, S.; Neese, F.; Ye, S.; Meyer, F.: Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe-2S] Cluster. Angewandte Chemie, International Edition in English 56 (17), pp. 4882 - 4886 (2017)
7.
Journal Article
Bernard, J.; Köck, E.-M.; Huber, R. G.; Liedl, K. R.; Call, L.; Schlögl, R.; Grothe, H.; Loerting, T.: Carbonic acid monoethyl ester as a pure solid and its conformational isomerism in the gas-phase. RSC Advances 7 (36), pp. 22222 - 22233 (2017)
8.
Journal Article
Bistoni, G.; Auer, A. A.; Neese, F.: 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), pp. 865 - 873 (2017)
9.
Journal Article
Bistoni, G.; Riplinger, C.; Minenkov, Y.; Cavallo, L.; Auer, A. A.; Neese, F.: 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), pp. 3220 - 3227 (2017)
10.
Journal Article
Bjornsson, R.; Neese, F.; DeBeer, S.: Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge. Inorganic Chemistry 56 (3), pp. 1470 - 1477 (2017)
11.
Journal Article
Braslavsky, S. E.; Matysik, J.; Schapiro, I.: Introduction, Festschrift in honor of Wolfgang Gärtner. Photochemistry and Photobiology 93 (3), pp. 640 - 641 (2017)
12.
Journal Article
Bukhtiyarova, M.; Lunkenbein, T.; Kähler, K.; Schlögl, R.: Methanol Synthesis from Industrial CO2 Sources: A Contribution to Chemical Energy Conversion. Catalysis Letters 147 (2), pp. 416 - 427 (2017)
13.
Journal Article
Caldararu, O.; Olsson, M. A.; Riplinger, C.; Neese, F.; Ryde, U.: 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 Sp. Iss. SI), pp. 87 - 106 (2017)
14.
Journal Article
Caserta, G.; Pecqueur, L.; Adamska-Venkatesh, A.; Papini, C.; Roy, S.; Artero, V.; Atta, M.; Reijerse, E.; Lubitz, W.; Fontecave, M.: Structural and functional characterization of the hydrogenase-maturation HydF protein. Nature Chemical Biology 13 (7), pp. 779 - 784 (2017)
15.
Journal Article
Casitas, A.; Rees, J. A.; Goddard, R.; Bill, E.; DeBeer, S.; Fürstner, A.: Two Exceptional Homoleptic Iron(IV) Tetraalkyl Complexes. Angewandte Chemie, International Edition in English 56 (34), pp. 10108 - 10113 (2017)
16.
Journal Article
Chakraborty, U.; Demeshko, S.; Meyer, F.; Rebreyend, C.; de Bruin, B.; Atanasov, M.; Neese, F.; Mühldorf, B.; Wolf, R.: Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons. Angewandte Chemie, International Edition in English 56 (27), pp. 7995 - 7999 (2017)
17.
Journal Article
Chakrapani, K.; Bendt, G.; Hajiyani, H.; Schwarzrock, I.; Lunkenbein, T.; Salamon, S.; Landers, J.; Wende, H.; Schlögl, R.; Pentcheva, R. et al.; Behrens, M.; Schulz, S.: Role of Composition and Size of Cobalt Ferrite Nanocrystals in the Oxygen Evolution Reaction. ChemCatChem 9 (15), pp. 2988 - 2995 (2017)
18.
Journal Article
Chang, J. S.; Tan, J. K.; Shah, S. N.; Mateblowski, A.; Strunk, J.; Poh, P. E.; Chong, M. N.: 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, pp. 206 - 217 (2017)
19.
Journal Article
Chantzis, A.; DeBeer, S.; Neese, F.: A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study. Inorganic Chemistry 56 (19), pp. 11819 - 11836 (2017)
20.
Journal Article
Chilkuri, V. G.; DeBeer, S.; Neese, F.: Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap Model. Inorganic Chemistry 56 (17), pp. 10418 - 10436 (2017)
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