Publikationen

Leyser da Costa Gouveia, T.; Maganas, D.; Neese, F. General Spin-Restricted Open-Shell Configuration Interaction Approach: Application to Metal K-Edge X-ray Absorption Spectra of Ferro- and Antiferromagnetically Coupled Dimers. The Journal of Physical Chemistry A 2025, 129, 330–345.

Al Said, T.; Spinnato, D.; Holldack, K.; Neese, F.; Cornella, J.; Schnegg, A. Direct Determination of a Giant Zero-Field Splitting of 5422 cm^–1 in a Triplet Organobismuthinidene by Infrared Electron Paramagnetic Resonance. Journal of the American Chemical Society 2025, 147, 84–87.

Spinnato, D.; Nöthling, N.; Leutzsch, M.; van Gastel, M.; Wagner, L.; Neese, F.; Cornella, J. A trimetallic bismuth(I)-based allyl cation. Nature Chemistry 2025.

Colinet, P.; Neese, F.; Helmich-Paris, B. Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method. Journal of Computational Chemistry 2025, 46, e27532.

Rao, S. V.; Manganas, D.; Sivalingam, K.; Atanasov, M.; Neese, F. Extended Active Space Ab Initio Ligand Field Theory: Applications to Transition-Metal Ions. Inorganic Chemistry 2024, 63, 24672–24684.

Kaltschnee, L.; Pravdivtsev, A. N.; Gehl, M.; Huang, G.; Stoychev, G. L.; Riplinger, C.; Keitel, M.; Neese, F.; Hövener, J.-B.; Auer, A. A.; Griesinger, C.; Shima, S.; Glöggler, S. Parahydrogen-enhanced magnetic resonance identification of intermediates in [Fe]-hydrogenase catalysis. Nature Catalysis 2024, 7, 1417–1429.

Stamoulis, A.; Mato, M.; Bruzzese, P. C.; Leutzsch, M.; Cadranel, A.; Gil-Sepulcre, M.; Neese, F.; Cornella, J. Red-light Active N,C,N-Pincer Bismuthinidene: Excited State Dynamics and Mechanism of Oxidative Addition into Aryl Iodides. ChemRxiv: the Preprint Server for Chemistry 2024.

Neese, F. A perspective on the future of quantum chemical software: the example of the ORCA program package. Faraday Discussions 2024, 254, 295–314.

Franz, M.; Neese, F.; Richert, S. Elucidation of the exchange interaction in photoexcited three-spin systems – a second-order perturbational approach. Physical Chemistry Chemical Physics 2024, 26, 25005–25020.

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.

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.

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 2024, 26, 19960–19975.

Altun, A.; Leach, I. F.; 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.

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.

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.