Publications of Frank Neese

Casanova-Páez, M.; Neese, F.: Assessment of the similarity-transformed equation of motion (STEOM) for open-shell organic and transition metal molecules. The Journal of Chemical Physics 161 (14), 144120 (2024)

Santra, G.; Neese, F.; Pantazis, D. A.: Extensive reference set and refined computational protocol for calculations of ⁵⁷Fe Mössbauer parameters. Physical Chemistry Chemical Physics 26 (35), pp. 23322 - 23334 (2024)

Roemelt, C.; Peredkov, S.; Neese, F.; Roemelt, M.; DeBeer, S.: Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensities. Physical Chemistry Chemical Physics 26 (29), pp. 19960 - 19975 (2024)

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 10 (26), eado1603 (2024)

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 128 (25), pp. 5041 - 5053 (2024)

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 26 (21), pp. 15205 - 15220 (2024)

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 57 (9), pp. 1411 - 1420 (2024)

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 63 (18), pp. 8376 - 8389 (2024)

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 384 (6694), pp. 446 - 452 (2024)

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 16 (4), pp. 651 - 657 (2024)

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 63 (12), pp. 5652 - 5663 (2024)

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 26 (7), pp. 6277 - 6291 (2024)

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 145 (47), pp. 25579 - 25594 (2023)

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 19 (22), pp. 8076 - 8089 (2023)

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 19 (21), pp. 7695 - 7703 (2023)

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. et al.; 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 382 (6670), pp. 547 - 553 (2023)

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 62 (42), pp. 17499 - 17509 (2023)

Harden, I.; Neese, F.; Bistoni, G.: Dimerization of confined Brønsted acids in enantioselective organocatalytic reactions. Chemical Science 14 (38), pp. 10580 - 10590 (2023)

Bhattacharjee, S.; Neese, F.; Pantazis, D. A.: Triplet states in the reaction center of Photosystem II. Chemical Science 14 (35), pp. 9503 - 9516 (2023)

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. et al.; 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 145 (34), pp. 18888 - 18903 (2023)