Publikationen

Rice, D. B.; Wong, D.; Weyhermüller, T.; Neese, F.; DeBeer, S. The spin-forbidden transition in iron(IV)-oxo catalysts relevant to two-state reactivity. Science Advances 2024, 10, eado1603.

Leyser da Costa Gouveia, T.; Maganas, D.; Neese, F. Restricted Open-Shell Hartree–Fock Method for a General Configuration State Function Featuring Arbitrarily Complex Spin-Couplings. The Journal of Physical Chemistry A 2024, 128, 5041–5053.

Lechner, M. H.; Papadopoulos, A.; Sivalingam, K.; Auer, A. A.; Koslowski, A.; Becker, U.; Wennmohs, F.; Neese, F. Code generation in ORCA: progress, efficiency and tight integration. Physical Chemistry Chemical Physics 2024, 26, 15205–15220.

Bistoni, G.; Altun, A.; Wang, Z.; Neese, F. Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies. Accounts of Chemical Research 2024, 57, 1411–1420.

Rütter, D.; van Gastel, M.; Leutzsch, M.; Nöthling, N.; SantaLucia, D.; Neese, F.; Fürstner, A. Molybdenum(VI) Nitrido Complexes with Tripodal Silanolate Ligands. Structure and Electronic Character of an Unsymmetrical Dimolybdenum μ-Nitrido Complex Formed by Incomplete Nitrogen Atom Transfer. Inorganic Chemistry 2024, 63, 8376–8389.

Mateos, J.; Schulte, T.; Behera, D.; Leutzsch, M.; Altun, A.; Sato, T.; Waldbach, F.; Schnegg, A.; Neese, F.; Ritter, T. Nitrate reduction enables safer aryldiazonium chemistry. Science 2024, 384, 446–452.

Schulte, Y.; Wölper, C.; Rupf, S. M.; Malischewski, M.; SantaLucia, D. J.; Neese, F.; Haberhauer, G.; Schulz, S. Structural characterization and reactivity of a room-temperature-stable, antiaromatic cyclopentadienyl cation salt. Nature Chemistry 2024, 16, 651–657.

Lococciolo, G.; Guptka, S. K.; Dechert, S.; Demeshko, S.; Duboc, C.; Atanasov, M.; Neese, F.; Meyer, F. Oxygen-Donor Metalloligands Induce Slow Magnetization Relaxation in Zero Field for a Cobalt(II) Complex with {CoO4} Motif. Inorganic Chemistry 2024, 63, 5652–5663.

Shafei, R.; Strobel, P. J.; Schmidt, P. J.; Maganas, D.; Schnick, W.; Neese, F. A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu²⁺-doped phosphors containing multiple candidate doping centers. Prediction of an unprecedented narrow band red phosphor. Physical Chemistry Chemical Physics 2024, 26, 6277–6291.

Chrysina, M.; Drosou, M.; Castillo, R. G.; Reus, M.; Neese, F.; Krewald, V.; Pantazis, D. A.; DeBeer, S. Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy. Journal of the American Chemical Society 2023, 145, 25579–25594.

Wang, Y.; Guo, Y.; Neese, F.; Valeev, E. F.; Li, W.; Li, S. Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules. Journal of Chemical Theory and Computation 2023, 19, 8076–8089.

Neugebauer, H.; Pinski, P.; Grimme, S.; Neese, F.; Bursch, M. Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT. Journal of Chemical Theory and Computation 2023, 19, 7695–7703.

Hou, K.; Börgel, J.; Jiang, H. Z. H.; SantaLucia, D. J.; Kwon, H.; Zhuang, H.; Chakrawet, K.; Rohde, R. C.; Taylor, J. W.; Dun, C.; Paley, M. V.; Turkiewicz, A. B.; Park, J. G.; Mao, H.; Zhu, Z.; Alp, E. E.; Zhao, J.; Hu, M. Y.; Lavina, B.; Peredkov, S.; Lv, X.; Oktawiec, J.; Meihaus, K. R.; Pantazis, D. A.; Vandone, M.; Colombo, V.; Bill, E.; Urban, J. J.; Britt, R. D.; Grandjean, F.; Long, G. J.; DeBeer, S.; Neese, F.; Reimer, J. A.; Long, J. R. Reactive high-spin iron(IV)-oxo sites through dioxygen activation in a metal–organic framework. Science 2023, 382, 547–553.

Kotrle, K.; Atanasov, M.; Neese, F.; Herchel, R. Theoretical Magnetic Relaxation and Spin–Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues. Inorganic Chemistry 2023, 62, 17499–17509.

Harden, I.; Neese, F.; Bistoni, G. Dimerization of confined Brønsted acids in enantioselective organocatalytic reactions. Chemical Science 2023, 14, 10580–10590.

Bhattacharjee, S.; Neese, F.; Pantazis, D. A. Triplet states in the reaction center of Photosystem II. Chemical Science 2023, 14, 9503–9516.

Hall, K. R.; Joseph, C.; Ayuso-Fernández, I.; Tamhankar, A.; Rieder, L.; Skaali, R.; Golten, O.; Neese, F.; Røhr, Å. K.; Jannuzzi, S. A. V.; DeBeer, S.; Eijsink, V. G. H.; Sørlie, M. A Conserved Second Sphere Residue Tunes Copper Site Reactivity in Lytic Polysaccharide Monooxygenases. Journal of the American Chemical Society 2023, 145, 18888–18903.

Shafei, R.; Hamano, A.; Gourlaouen, C.; Maganas, D.; Takano, K.; Daniel, C.; Neese, F. Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes. The Journal of Chemical Physics 2023, 159, 084102.

Tran, V. A.; Teucher, M.; Galazzo, L.; Sharma, B.; Pongratz, T.; Kast, S. M.; Marx, D.; Bordignon, E.; Schnegg, A.; Neese, F. Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory. The Journal of Physical Chemistry A 2023, 127, 6447–6466.

Gupkta, S. K.; Rao, S. V.; Demeshko, S.; Dechert, S.; Bill, E.; Atanasov, M.; Neese, F.; Meyer, F. Air-stable four-coordinate cobalt(II) single-ion magnets: experimental and ab initio ligand field analyses of correlations between dihedral angles and magnetic anisotropy. Chemical Science 2023, 14, 6355–6374.