Publikationen des MPI für Kohlenforschung

Gui, X.; Auer, A. A. Electronic Structure Simulations of the Platinum/Support/Ionomer Interface in Proton Exchange Membrane Fuel Cells. Fuel Cells: from Fundamentals to Systems 2025, 25, e202400117.

Altun, A.; Leach, I. F.; Neese, F.; Bistoni, G. A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy. Angewandte Chemie International Edition 2025, 64, e202421922.

Baums, J. C.; Kappel, I.; Meise, A.; Heggen, M.; Weidenthaler, C.; Hausoul, P. J. C.; Palkovits, R. Additive-Free, Aqueous CO₂ Hydrogenation with Ru/Polyphosphine-Based Solid Molecular Catalysts. ChemCatChem 2025, e202402048.

Neese, F.; Colinet, P.; DeSouza, B.; Helmich-Paris, B.; Wennmohs, F.; Becker, U. The “Bubblepole” (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or without Density Fitting. The Journal of Physical Chemistry A 2025, 129, 2618–2637.

Frank, N.; Leutzsch, M.; List, B. Bro̷nsted Acid-Catalyzed Reduction of Furans. Journal of the American Chemical Society 2025, 147, 7932–7938.

Reinhard, D. L.; Iniutina, A.; Reese, S.; Shaw, T.; Merten, C.; List, B.; Huber, S. M. Asymmetric Counteranion-Directed Halogen Bonding Catalysis. Journal of the American Chemical Society 2025.

Sun, Q.; Belting, J.-N.; Hauda, J.; Tymann, D.; Antoni, P. W.; Goddard, R.; Hansmann, M. M. Spiro-C(sp³)-atom transfer: Creating rigid three-dimensional structures with Ph₂SCN₂. Science 2025, 387, 885–892.

Deplano, G.; Gerz, I.; Demirbas, D.; Centrella, B.; Bonomo, M.; DeBeer, S.; Bordiga, S.; Signorile, M.; Jannuzzi, S. A. V. Easing Intermediates Search by Combining Spectroscopy and Multivariate Curve Reconstruction: [Cu^I(6,6′-dimethyl-2,2′-bipyridyl)₂]PF₆ Oxidation as Case Study. The Journal of Physical Chemistry Letters 2025, 16, 1652–1659.

Bengsch, M.; Neumann, C. N. Metal-Organic Framework–Specific Catalysis. ChemCatChem 2025, e202402102.

Depenbrock, F.; Bill, E.; van Gastel, M.; SantaLucia, D. J.; Walleck, S.; Oldengott, J.; Stammler, A.; Glaser, T. Activation of Electrophilic Reactivity by Protonation and Oxidation of a Peroxo Co^IIICo^III Complex: Reactivity and Molecular Structures of Hydroperoxo, Superoxo, and Peroxo Co^IIICo^III Complexes. Journal of the American Chemical Society 2025, 147, 5775–5784.

Stamoulis, A.; Mato, M.; Bruzzese, P. C.; Leutzsch, M.; Cadranel, A.; Gil-Sepulcre, M.; Neese, F.; Cornella, J. Red-Light-Active N,C,N-Pincer Bismuthinidene: Excited State Dynamics and Mechanism of Oxidative Addition into Aryl Iodides. Journal of the American Chemical Society 2025, 147, 6037–6048.

Saputra, M. E.; Muldarisnur, M.; Marlow, F.; Dahlan, D. Microscopic and spectroscopic investigation of deposited thin opal films using an electric field assisted capillary deposition method. ScienceAsia 2025, 51, 2025004.

Kayal, R.; Baldinelli, L.; Harden, I.; Neese, F.; Bistoni, G. Understanding and quantifying the impact of solute–solvent van der Waals interactions on the selectivity of asymmetric catalytic transformations. Chemical Science 2025, 16, 2700–2709.

Feliciano, G. T.; Auer, A. A. Toward Explicit Solvation for Simulations of Electrocatalytic Reactions: AIMD for pKa and Redox Potentials of Transition Metal Compounds and Catalyst Models. The Journal of Physical Chemistry A 2025, 129, 1757–1768.

van der Worp, B. A.; Ritter, T. N-Protonated Acridinium Catalyst Enables Anti-Markovnikov Hydration of Unconjugated Tri- and Disubstituted Olefins. Journal of the American Chemical Society 2025, 147, 4736–4742.

Casanova-Páez, M.; Neese, F. Core-Excited States for Open-Shell Systems in Similarity-Transformed Equation-of-Motion Theory. Journal of Chemical Theory and Computation 2025, 21, 1306–1321.

Faber, T.; Engelhardt, S.; Cornella, J. Aryl Silicon Nucleophiles in Bismuth Catalysis. Angewandte Chemie International Edition 2025, e202424698.

Petersen, H.; Stegmann, N.; Schmidt, W.; Weidenthaler, C. Investigating the Reductive Phosphatization Reaction Pathway in the Synthesis of Transition Metal Phosphates: A Case Study on Titanium Phosphates. Inorganic Chemistry 2025, 64, 2425–2432.

Santra, G. Revisiting Boron Cluster Dihydrogen Bonding: Improved Reference Energies and Benchmark of Localized Coupled Cluster and DFT Methods. ChemRxiv: the Preprint Server for Chemistry 2025.

Marlow, F.; Koehler, T.; Schmeink, J.; Schleberger, M. A hidden chemical assembly mechanism: reconstruction-by-reconstruction cycle growth in HKUST-1 MOF layer synthesis. ChemPhysChem 2025, e202400968.