Publikationen des MPI für Kohlenforschung

Izsák, R.; Riplinger, C.; Blunt, N. S.; de Souza, B.; Holzmann, N.; Crawford, O.; Camps, J.; Neese, F.; Schopf, P. Quantum computing in pharma: A multilayer embedding approach for near future applications. Journal of Computational Chemistry 2023, 44, 406–421.

Koh, E. S.; Geiger, S.; Gunnarson, A.; Imhof, T.; Meyer, G. M.; Paciok, P.; Etzold, B. J. M.; Rose, M.; Schüth, F.; Ledendecker, M. Influence of Support Material on the Structural Evolution of Copper during Electrochemical CO₂ Reduction. ChemElectroChem 2023, 9, e202200924.

Lubitz, W.; Pantazis, D. A.; Cox, N. Water oxidation in oxygenic photosynthesis studied by magnetic resonance techniques. FEBS Letters 2023, 597, 6–29.

Falk, T.; Budiyanto, E.; Dreyer, M.; Büker, J.; Weidenthaler, C.; Behrens, M.; Tüysüz, H.; Muhler, M.; Peng, B. Doping of Nanostructured Co₃O₄ with Cr, Mn, Fe, Ni, and Cu for the Selective Oxidation of 2-Propanol. ACS Applied Nano Materials 2022, 5, 17783–17794.

Teale, A. M.; Helgaker, T.; Savin, A.; Adamo, C.; Aradi, B.; Arbuznikov, A. V.; Ayers, P. W.; Baerends, E. J.; Barone, V.; Calaminici, P.; Cancès, E.; Carter, E. A.; Chattaraj, P. K.; Chermette, H.; Ciofini, I.; Crawford, T. D.; De Proft, F.; Dobson, J. F.; Draxl, C.; Frauenheim, T.; Fromager, E.; Fuentealba, P.; Gagliardi, L.; Galli, G.; Gao, J.; Geerlings, P.; Gidopoulos, N.; Gill, P. M. W.; Gori-Giorgi, P.; Görling, A.; Gould, T.; Grimme, S.; Gritsenko, O.; Jensen, H. J. A.; Johnson, E. R.; Jones, R. O.; Kaupp, M.; Köster, A. M.; Kronik, L.; Krylov, A. I.; Kvaal, S.; Laestadius, A.; Levy, M.; Lewin, M.; Liu, S.; Loos, P.-F.; Maitra, N. T.; Neese, F.; Perdew, J. P.; Pernal, K.; Pernot, P.; Piecuch, P.; Rebolini, E.; Reining, L.; Romaniello, P.; Ruzsinszky, A.; Salahub, D. R.; Scheffler, M.; Schwerdtfeger, P.; Staroverov, V. N.; Sun, J.; Tellgren, E.; Tozer, D. J.; Trickey, S. B.; Ullrich, C. A.; Vela, A.; Vignale, G.; Wesolowski, T. A.; Xu, X.; Yang, W. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics 2022, 24, 28700–28781.

Kalsi, D.; Anandaraj, S. J. L.; Durai, M.; Weidenthaler, C.; Emondts, M.; Nolan, S. P.; Bordet, A.; Leitner, W. One-Pot Multicomponent Synthesis of Allyl and Alkylamines Using a Catalytic System Composed of Ruthenium Nanoparticles on Copper N-Heterocyclic Carbene-Modified Silica. ACS Catalysis 2022, 12, 14902–14910.

Saiegh, T. J.; Biberger, T.; Zachmann, R. J.; Fürstner, A. Light-Driven Alkyne gem-Hydrogenation: An Intramolecular Approach to Hoveyda–Grubbs Catalysts. Helvetica Chimica Acta 2022, 105, e202200133.

Ulucan, T. H.; Akhade, S. A.; Ambalakatte, A.; Autrey, T.; Cairns, A.; Chen, P.; Cho, Y. W.; Gallucci, F.; Gao, W.; Grinderslev, J. B.; Grubel, K.; Jensen, T. R.; de Jongh, P. E.; Kothandaraman, J.; Lamb, K. E.; Lee, Y.-S.; Makhloufi, C.; Ngene, P.; Olivier, P.; Webb, C. J.; Wegman, B.; Wood, B. C.; Weidenthaler, C. Hydrogen storage in liquid hydrogen carriers: recent activities and new trends. Progress in Energy 2022.

Pang, Y.; Nöthling, N.; Leutzsch, M.; Kang, L.; Bill, E.; van Gastel, M.; Reijerse, E.; Goddard, R.; Wagner, L.; SantaLucia, D.; DeBeer, S.; Neese, F.; Cornella, J. A “non-magnetic” triplet bismuthinidene enabled by relativity. ChemRxiv: the Preprint Server for Chemistry 2022.

Bowker, M.; DeBeer, S.; Dummer, N. F.; Hutchings, G. J.; Scheffler, M.; Schüth, F.; Taylor, S. H.; Tüysüz, H. Advancing Critical Chemical Processes for a Sustainable Future: Challenges for Industry and the Max Planck–Cardiff Centre on the Fundamentals of Heterogeneous Catalysis (FUNCAT). Angewandte Chemie International Edition 2022, 61, e202209016.

Sirohiwal, A.; Pantazis, D. A. Functional Water Networks in Fully Hydrated Photosystem II. Journal of the American Chemical Society 2022, 144, 22035–22050.

Xu, P.; Su, W.; Ritter, T. Decarboxylative sulfoximination of benzoic acids enabled by photoinduced ligand-to-copper charge transfer. Chemical Science 2022, 13, 13611–13616.

Antico, E.; Leutzsch, M.; Wessel, N.; Weyhermüller, T.; Werlé, C.; Leitner, W. Selective oxidation of silanes into silanols with water using [MnBr(CO)₅] as a precatalyst. Chemical Science 2022.

Richter, A.; Goddard, R.; Schönefeld, R.; Imming, P.; Seidel, R. W. Structural characterization and antimycobacterial evaluation of a benzimidazole analogue of the antituberculosis clinical drug candidate TBA-7371. Acta Crystallographica Section E: Structure Reports Online 2022, 78, 1184–1188.

Kooji, B.; Varava, P.; Fadaei-Tirani, F.; Scopelliti, R.; Pantazis, D. A.; Van Trieste III, G. P.; Powers, D. C.; Severin, K. Copper Complexes with Diazoolefin Ligands and their Photochemical Conversion into Alkenylidene Complexes. Angewandte Chemie International Edition 2022, e202214899.

Wang, C.; Wu, Y.; Bodach, A.; Krebs, M. L.; Schuhmann, W.; Schüth, F. A Novel Electrode for Value-Generating Anode Reactions in Water Electrolyzers at Industrial Current Densities. Angewandte Chemie International Edition 2022, e202215804.

Kraemer, Y.; Ghiazza, C.; Ragan, A. N.; Ni, S.; Lutz, S.; Neumann, E. K.; Fettinger, J. C.; Nöthling, N.; Goddard, R.; Cornella, J.; Pitts, C. R. Strain-Release Pentafluorosulfanylation and Tetrafluoro(aryl)sulfanylation of [1.1.1]Propellane: Reactivity and Structural Insight. Angewandte Chemie, International Edition 2022, 61, e202211892.

Kley, K. S.; de Bellis, J.; Schüth, F. Selective hydrogenation of highly concentrated acetylene streams over mechanochemically synthesized PdAg supported catalysts. Catalysis Science & Technology 2022, 13, 119–131.

Belthle, K. S.; Beyazay, T.; Ochoa-Hernández, C.; Miyazaki, R.; Foppa, L.; Martin, W. F.; Tüysüz, H. Effects of Silica Modification (Mg, Al, Ca, Ti, and Zr) on Supported Cobalt Catalysts for H₂-Dependent CO₂ Reduction to Metabolic Intermediates. Journal of the American Chemical Society 2022, 144, 21232–21243.

Ghiazza, C.; Wagner, L.; Fernández, S.; Leutzsch, M.; Cornella, J. Bio-Inspired Deaminative Hydroxylation of Aminoheterocycles and Electron-Deficient Anilines. Angewandte Chemie International Edition 2022, e202212219.