Publications of the MPI für Kohlenforschung

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 2017, 82, 1396–1407.

Pathak, S.; Lang, L.; Neese, F. A Dynamic Correlation Dressed Complete Active Space Method: Theory, Implementation, and Preliminary Applications. The Journal of Chemical Physics 2017, 147, 234109.

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

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 2017, 46, 16216–16227.

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 2017, 139, 17890–17901.

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 2017, 19, 30316–30331.

Schünemann, S.; Schüth, F.; Tüysüz, H. Selective Glycerol Oxidation over Ordered Mesoporous Copper Aluminum Oxide Catalysts. Catalysis Science & Technology 2017, 7, 5614–5624.

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

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 2017, 89, 1686–1693.

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 2017, 47, 187–197.

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

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 2017, 548, 52–61.

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 2017, 9, 4238–4243.

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 2017, 50, 2822–2833.

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 2017, 82, 11669–11681.

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

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 2017, 147, 184109.

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

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 2017, 56, 14763–14769.

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 2017, 15, 9824–9829.