Publications

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.

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.

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.

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 2024, 16, 651–657.

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 2024, 63, 5652–5663.

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 2024, 26, 6277–6291.