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.

Schmerwitz, Y. L. A.; Thirion, L.; Levi, G.; Jónsson, E. Ö.; Bilous, P.; Jónsson, H.; Hansmann, P. Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure. Journal of Chemical Theory and Computation 2025, 21, 2301–2310.

Mermigki, M. A.; Drosou, M.; Pantazis, D. A. On the nature of high-spin forms in the S₂ state of the oxygen-evolving complex. Chemical Science 2025, 16, 4023–4047.

Fiorucci, L.; Ravera, E. Not Just Another Crystal Field Software. Journal of Computational Chemistry 2025, 46, e70063.

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

Birkelbach, K. V. A.; Hartmann, H.; Besmehn, A.; Meledin, A.; Kappel, I.; Hausoul, P. J. C.; Palkovits, R. Enabling the terpyridine ligand motif for Ir-based solid molecular catalysts. EES Catalysis 2025.

Kutin, Y.; Koike, T.; Drosou, M.; Schnegg, A.; Pantazis, D. A.; Kasanmascheff, M.; Hansmann, M. M. Ph₃PC – A Monosubstituted C(0) Atom in Its Triplet State. Angewandte Chemie International Edition 2025, 64, e202424166.

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.

Souilah, C.; Jannuzzi, S. A. V.; Becker, F. J.; Demirbas, D.; Jenisch, D.; Ivlev, S.; Xie, X.; Peredkov, S.; Lichtenberg, C.; DeBeer, S.; Casitas, A. Synthesis of Iron(IV) Alkynylide Complexes and Their Reactivity to Form 1,3-Diynes. Angewandte Chemie International Edition 2025, 64, e202421222.

Schmidt, W.; Losch, P.; Petersen, H.; Etter, M.; Baum, F.; Ternieden, J.; Weidenthaler, C. Pressure as the driving force for mechanochemical reactions on the example of ion metathesis of alkali halides upon ball milling. RSC Mechanochemistry 2025, 2, 273–284.

Schöbel, J.-H.; Winkelmann, F.; Bicker, J.; Felderhoff, M. Mechanochemical kilogram-scale synthesis of rac-ibuprofen:nicotinamide co-crystals using a drum mill. RSC Mechanochemistry 2025, 2, 224–229.

Seidel, R. W.; Goddard, R.; Schlegel, T. U.; Richter, A.; Rudolph, I.; Imming, P. Polymorphism and Whole-Molecule Disorder of an Antitubercular 8-Nitrobenzothiazinone. Journal of Chemical Crystallography 2025, 55, 56–65.

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.