Publikationen
Zeitschriftenartikel (613)
2024
Zeitschriftenartikel
Neese, F.; Elucidation of the exchange interaction in photoexcited three-spin systems – a second-order perturbational approach. Physical Chemistry Chemical Physics 2024, 26, 25005–25020.
;
Zeitschriftenartikel
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 2024, 161, 144120.
Zeitschriftenartikel
Santra, G.; Neese, F.; Pantazis, D. A. Extensive reference set and refined computational protocol for calculations of 57Fe Mössbauer parameters. Physical Chemistry Chemical Physics 2024, 26, 23322–23334.
Zeitschriftenartikel
Neese, F.; ; Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensities. Physical Chemistry Chemical Physics 2024, 26, 19960–19975.
; ;
Zeitschriftenartikel
Altun, A.; ; Neese, F.; Bistoni, G. A universally applicable method for disentangling the effect of individual noncovalent interactions on the binding energy. ChemRxiv: the Preprint Server for Chemistry 2024.
Zeitschriftenartikel
Neese, F.; The spin-forbidden transition in iron(IV)-oxo catalysts relevant to two-state reactivity. Science Advances 2024, 10, eado1603.
; ; ;
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Rütter, D.; van Gastel, M.; Leutzsch, M.; Nöthling, N.; ; 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.
Zeitschriftenartikel
Mateos, J.; Schulte, T.; Behera, D.; Leutzsch, M.; Altun, A.; ; Waldbach, F.; ; Neese, F.; Ritter, T. Nitrate reduction enables safer aryldiazonium chemistry. Science 2024, 384, 446–452.
Zeitschriftenartikel
Spinnato, D.; Nöthling, N.; Leutzsch, M.; van Gastel, M.; Wagner, L.; Neese, F.; Cornella, J. A trimetallic bismuth-based allyl cation. ChemRxiv: the Preprint Server for Chemistry 2024.
Zeitschriftenartikel
SantaLucia, D. J.; Neese, F.; ; Structural characterization and reactivity of a room-temperature-stable, antiaromatic cyclopentadienyl cation salt. Nature Chemistry 2024, 16, 651–657.
; ; ; ;
Zeitschriftenartikel
Atanasov, M.; Neese, 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.
; ; ; ; ;
Zeitschriftenartikel
Shafei, R.; ; ; Maganas, D.; ; 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.
2023
Zeitschriftenartikel
Drosou, M.; ; ; Neese, F.; ; Pantazis, D. A.; 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.
;
Zeitschriftenartikel
Neese, F.; ; ; Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules. Journal of Chemical Theory and Computation 2023, 19, 8076–8089.
; ;
Zeitschriftenartikel
Neese, F.; Bursch, M. Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT. Journal of Chemical Theory and Computation 2023, 19, 7695–7703.
; ; ;
Zeitschriftenartikel
SantaLucia, D. J.; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; Pantazis, D. A.; ; ; ; ; ; ; ; ; Neese, F.; ; Reactive high-spin iron(IV)-oxo sites through dioxygen activation in a metal–organic framework. Science 2023, 382, 547–553.
; ; ;
Zeitschriftenartikel
Atanasov, M.; Neese, F.; Theoretical Magnetic Relaxation and Spin–Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues. Inorganic Chemistry 2023, 62, 17499–17509.
;