Scientific Publications

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)

Pathak, S.; Lang, L.; Neese, F.: A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications. The Journal of Chemical Physics 147 (23), 234109 (2017)

Zheng, Y.; Thiel, W.: Computational Insights into an Enzyme-Catalyzed [4+2] Cycloaddition. Journal of Organic Chemistry 82 (24), pp. 13563 - 13571 (2017)

Barrado, A. G.; Bayne, J. M.; Johnstone, T. C.; Lehmann, C. W.; Stephan, D. W.; Alcarazo, M.: Dicationic phosphonium salts: Lewis acid initiators for the Mukaiyama-aldol reaction. Dalton Transactions 46 (46), pp. 16216 - 16227 (2017)

Barnes, R.; Sun, S.; Fichou, Y.; Dahlquist, F. W.; Heyden, M.; Han, S.: Spatially Heterogeneous Surface Water Diffusivity around Structured Protein Surfaces at Equilibrium. Journal of the American Chemical Society 139 (49), pp. 17890 - 17901 (2017)

Decaneto, E.; Vasilevskaya, T.; Kutin, Y.; Ogata, H.; Grossman, M.; Sagi, I.; Havenith, M.; Lubitz, W.; Thiel, W.; Cox, N.: Solvent water interactions within the active site of the membrane type I matrix metalloproteinase. Physical Chemistry Chemical Physics 19 (45), pp. 30316 - 30331 (2017)

Schünemann, S.; Schüth, F.; Tüysüz, H.: Selective glycerol oxidation over ordered mesoporous copper aluminum oxide catalysts. Catalysis Science & Technology 7 (23), pp. 5614 - 5624 (2017)

Yu, P.; Morandi, B.: Nickel-Catalyzed Cyanation of Aryl Chlorides and Triflates Using Butyronitrile: Merging Retro-hydrocyanation with Cross-Coupling. Angewandte Chemie International Edition 56 (49), pp. 15693 - 15697 (2017)

Hwang, S.; Parditka, B.; Cserháti, C.; Erdélyi, Z.; Gläser, R.; Haase, J.; Kärger, J.; Schmidt, W.; Chmelik, C.: IR Microimaging of Direction‐Dependent Uptake in MFI‐Type Crystals. Chemie-Ingenieur-Technik 89 (12), pp. 1686 - 1693 (2017)

Seidel, R. W.; Goddard, R.; Oppel, I. M.: Face-to-Face Stacking and Saddle Distortion of 5,10,15,20-Tetra(4- hydroxyphenyl)porphyrinatocopper(II) in Two New Solvates. Journal of Chemical Crystallography 47 (6), pp. 187 - 197 (2017)

Lee, Y. H.; Morandi, B.: Ether Synthesis through Reductive Cross-Coupling of Ketones with Alcohols Using Me₂SiHCl as both Reductant and Lewis Acid. Synlett 28 (18), pp. 2425 - 2428 (2017)

Rein, D.; Ortega, K. F.; Weidenthaler, C.; Bill, E.; Behrens, M.: 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, pp. 52 - 61 (2017)

Deng, X.; Rin, R.; Tseng, J.-C.; Weidenthaler, C.; Apfel, U.-P.; Tüysüz, H.: Monodispersed Mesoporous Silica Spheres Supported Co₃O₄ as Robust Catalyst for Oxygen Evolution Reaction. ChemCatChem 9 (22), pp. 4238 - 4243 (2017)

Neumann, C. N.; Ritter, T.: Facile C−F Bond Formation through a Concerted Nucleophilic Aromatic Substitution Mediated by the PhenoFluor Reagent. Accounts of Chemical Research 50 (11), pp. 2822 - 2833 (2017)

Koleda, O.; Broese, T.; Noetzel, J.; Roemelt, M.; Suna, E.; Francke, R.: Synthesis of Benzoxazoles Using Electrochemically Generated Hypervalent Iodine. The Journal of Organic Chemistry 82 (22), pp. 11669 - 11681 (2017)

Bier, D.; Mittal, S.; Bravo-Rodriguez, K.; Sowislok, A.; Guillory, X.; Briels, J.; Heid, C.; Bartel, M.; Wettig, B.; Brunsveld, L. et al.; Sanchez-Garcia, E.; Schrader, T.; Ottmann, C.: The Molecular Tweezer CLR01 Stabilizes a Disordered Protein–Protein Interface. Journal of the American Chemical Society 139 (45), pp. 16256 - 16263 (2017)

Mai, S.; Plasser, F.; Pabst, M.; Neese, F.; Köhn, A.; González, L.: Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method. The Journal of Chemical Physics 147 (18), 184109 (2017)

De, C. K.; Mitra, R.; List, B.: Design and Synthesis of Enantiopure Tetrakis(pentafluorophenyl) Borate Analogues for Asymmetric Counteranion Directed Catalysis. Synlett 28 (18), pp. 2435 - 2438 (2017)

Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F.: Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra. Angewandte Chemie International Edition 56 (46), pp. 14763 - 14769 (2017)

Li, G.; Fürst, M. J. L. J.; Mansouri, H. R.; Ressmann, A. K.; Ilie, A.; Rudroff, F.; Mihovilovic, M. D.; Fraaije, M. W.; Reetz, M. T.: Manipulating the stereoselectivity of the thermostable Baeyer–Villiger monooxygenase TmCHMO by directed evolution. Organic & Biomolecular Chemistry 15 (46), pp. 9824 - 9829 (2017)