Publications

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.

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.

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 2023, 145, 25579–25594.

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 2023, 19, 8076–8089.

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 2023, 19, 7695–7703.

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.; 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 2023, 382, 547–553.