Publications

Mao, W.; Zhang, Z.; Keilwerth, M.; Chen, H.; Heinemann, F. W.; Scheurer, A.; DeBeer, S.; Neese, F.; Meyer, K. A Structurally Authenticated Closed-Shell Iron(IV) Oxo Ferryl Complex: Synthesis, Properties, and Reactivity. Journal of the American Chemical Society 2026, 148, 12553–12564.

Zhang, Z.; Mao, W.; Chen, H.; Heinemann, F. W.; Scheurer, A.; Neese, F.; Meyer, K. Revisiting NHC–Metal Bonding: π-Donation in Mid- to High-Valent Iron Nitrido Complexes Stabilizes the Fe(VI) Oxidation State. Journal of the American Chemical Society 2026, 148, 12535–12552.

Euringer, L.; Franz, M.; Holzapfel, M.; Krummenacher, I.; Neubert, C.; Braunschweig, H.; Neese, F.; Richert, S.; Lambert, C. Electron Transfer and Exchange Interactions in Mixed-Valence Radical Anions, Radical Cations, and Neutral Diradicals Derived from Bridged Bis-Triarylmethyl Systems. The Journal of Physical Chemistry B 2026.

Pikulová, P.; Neese, F. Efficient Implementation of Analytical Raman Intensitie. The Journal of Chemical Physics 2026, 164, 124114.

Chen, H.; van Gastel, M.; Schnegg, A.; Neese, F. Bridging Vibrations and Spins: Mode-Resolved Spin–Phonon Coupling Revealed through THz EPR/Magnetic IR Simulation. The Journal of Physical Chemistry A 2026, 130, 1486–1500.

Szenes, K.; Kayal, R.; Sivalingam, K.; Feldmann, R.; Neese, F.; Reiher, M. Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory. The Journal of Physical Chemistry A 2026, 130, 1417–1432.

Szabó, B.; Zaby, P.; Dick, L.; Drysch, K.; Dawer, Y.; Reckien, W.; Udvardy, A.; Neese, F.; Kirchner, B.; Hollóczki, O. Building Nanoplastic Models for Molecular Calculations. The Journal of Physical Chemistry B 2026, 130, 881–893.

Zhu, C.; Das, S.; Sterling, M. S.; Tsuji, N.; Léger, S. J.; Neese, F.; De, C. K.; List, B. The Asymmetric Synthesis of an Acyclic N-Stereogenic Amine. Nature 2026, 649, 621–625.

Baldinelli, L.; Lerda, S.; Kayal, R.; Neese, F.; De Angelis, F.; Bistoni, G. Deciphering Asymmetric Induction in Photoredox Catalysis by Chiral Counteranions. ACS Catalysis 2026, 16, 766–774.

Grigorash, D.; Müller, S.; Heid, E.; Neese, F.; Liakos, D. G.; Riplinger, C.; Garcia-Ratés, M.; Paricaud, P.; Stenby, E. H.; Smirnova, I.; Yan, W. A Comprehensive Approach to Incorporating Intermolecular Dispersion into the OpenCOSMO-RS Model. Part 2: Atomic Polarizabilities. Chemical Engineering Science 2026, 319, 122170.

Kempfer, E. M.; Sivalingam, K.; Neese, F. Evaluation of Approximate Fourth-Order N-Electron Valence Perturbation Theory (NEVPT4(SD)) for the Excited States of Organic Molecules. Journal of Chemical Theory and Computation 2025, 21, 12185–12196.

Neese, F. Quantum Chemistry and Large Systems – a Personal Perspective. Pure and Applied Chemistry 2025, 97, 1547–1562.

Atanasov, M.; Rao, S. V.; Neese, F. A Reflection on Modelling and Examination of Paramagnetic Molecules for Magnetic Storage and Molecular Spintronics. Chemical Science 2025, 16, 18985–18989.

Neese, F. Response of a General Restricted Open-Shell Hartree–Fock Wave Function. I: Formalism, Analytic Gradients, and Electric and Magnetic Response Properties. The Journal of Physical Chemistry A 2025, 129, 9810–9828.

Leyser da Costa Gouveia, T.; Lang, L.; Maganas, D.; Neese, F. General Spin Restricted Open-Shell Configuration Interaction Singles (GS-ROCIS): Implementation of Spin–Orbit Coupling and Zeeman Operators for Calculation of Optical and X-Ray Absorption and Magnetic Circular Dichroism Spectra of Magnetically Coupled Transition Metal Systems. The Journal of Physical Chemistry A 2025, 129, 9486–9503.

Franz, M.; Neese, F.; Richert, S. Computation of Exchange Couplings by Means of an Exchange-Dedicated Perturbation Theory. Journal of Chemical Theory and Computation 2025, 21, 8982–8993.

Altun, A.; Neese, F.; Bistoni, G. LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular Interactions. Journal of Chemical Information and Modeling 2025, 65, 8917–8923.

Dittmer, A.; Leyser da Costa Gouveia, T.; Sivalingam, K.; DeBeer, S.; Neese, F.; Maganas, D. Revisiting the Band Gap Problem in Bulk Co₃O₄ and its Isostructural Zn and Al Derivatives through the Lens of Theoretical Spectroscopy. Physical Chemistry Chemical Physics 2025, 27, 17225–17244.

Cárdenas Sabando, R.; Riplinger, C.; Wennmohs, F.; Neese, F.; Bistoni, G. Broadening the Scope of the ETS-NOCV Scheme: A Versatile Implementation in ORCA. Journal of Chemical Theory and Computation 2025, 21, 7920–7934.

Behera, D.; Schulte, T.; Altun, A.; Leutzsch, M.; Neese, F.; Ritter, T. Deaminative Cyanation of Anilines by Oxylanion Radical Transfer. Organic Letters 2025, 27, 8921–8926.