Publikationen von Frank Neese

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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 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), S. 17499 - 17509 (2023)

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

Bhattacharjee, S.; Neese, F.; Pantazis, D. A.: Triplet states in the reaction center of Photosystem II. Chemical Science 14 (35), S. 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), S. 18888 - 18903 (2023)

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 159 (8), 084102 (2023)

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 127 (31), S. 6447 - 6466 (2023)

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 14 (23), S. 6355 - 6374 (2023)