Publikationen von Frank Neese
Alle Typen
Zeitschriftenartikel (601)
2024
Zeitschriftenartikel
16 (4), S. 651 - 657 (2024)
Structural characterization and reactivity of a room-temperature-stable, antiaromatic cyclopentadienyl cation salt. Nature Chemistry
Zeitschriftenartikel
63 (12), S. 5652 - 5663 (2024)
Oxygen-Donor Metalloligands Induce Slow Magnetization Relaxation in Zero Field for a Cobalt(II) Complex with {CoO4} Motif. Inorganic Chemistry
Zeitschriftenartikel
26 (7), S. 6277 - 6291 (2024)
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 2023
Zeitschriftenartikel
145 (47), S. 25579 - 25594 (2023)
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
Zeitschriftenartikel
19 (22), S. 8076 - 8089 (2023)
Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules. Journal of Chemical Theory and Computation
Zeitschriftenartikel
19 (21), S. 7695 - 7703 (2023)
Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT. Journal of Chemical Theory and Computation
Zeitschriftenartikel
382 (6670), S. 547 - 553 (2023)
Reactive high-spin iron(IV)-oxo sites through dioxygen activation in a metal–organic framework. Science
Zeitschriftenartikel
62 (42), S. 17499 - 17509 (2023)
Theoretical Magnetic Relaxation and Spin–Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues. Inorganic Chemistry
Zeitschriftenartikel
14 (38), S. 10580 - 10590 (2023)
Dimerization of confined Brønsted acids in enantioselective organocatalytic reactions. Chemical Science
Zeitschriftenartikel
14 (35), S. 9503 - 9516 (2023)
Triplet states in the reaction center of Photosystem II. Chemical Science
Zeitschriftenartikel
145 (34), S. 18888 - 18903 (2023)
A Conserved Second Sphere Residue Tunes Copper Site Reactivity in Lytic Polysaccharide Monooxygenases. Journal of the American Chemical Society
Zeitschriftenartikel
159 (8), 084102 (2023)
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
Zeitschriftenartikel
127 (31), S. 6447 - 6466 (2023)
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
Zeitschriftenartikel
14 (23), S. 6355 - 6374 (2023)
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
Zeitschriftenartikel
380 (6649), S. 1043 - 1048 (2023)
Synthesis and isolation of a triplet bismuthinidene with a quenched magnetic response. Science
Zeitschriftenartikel
29 (30), e202203449 (2023)
Exchange Interactions and Magnetic Properties of a Molecular Mn18-Ring Complex. Chemistry – A European Journal
Zeitschriftenartikel
19 (10), S. 2703 - 2720 (2023)
Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. Journal of Chemical Theory and Computation
Zeitschriftenartikel
145 (19), S. 10604 - 10621 (2023)
Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex? Journal of the American Chemical Society
Zeitschriftenartikel
158 (18), 184102 (2023)
Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic molecules. The Journal of Chemical Physics
Zeitschriftenartikel
158 (15), 154108 (2023)
Including vibrational effects in magnetic circular dichroism spectrum calculations in the framework of excited state dynamics. The Journal of Chemical Physics