Publications

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.

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 2025.

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.

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

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.

Galazzo, L.; Maste, S.; Sharma, B.; Tran, V. A.; Pongratz, T.; Teucher, M.; Marx, D.; Neese, F.; Kast, S. M.; Bordignon, E. Origin of the PH Dependency of EPR Parameters: The Case of a Protonatable Nitroxide in Aqueous Solution. The Journal of Physical Chemistry Letters 2025, 16, 8141–8149.

Zheng, T.; Wang, Z.; Mitschke, B.; Nöthling, N.; Leutzsch, M.; Neese, F.; List, B. Pericyclic Umpolung in a Catalytic Asymmetric Diels–Alder Reaction of Tropone with Enol Ethers. Journal of the American Chemical Society 2025, 147, 25489–25497.

Lang, L.; Chilkuri, V. G.; Neese, F. Treating Spin–Orbit Coupling and Spin–Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CI. Journal of Chemical Theory and Computation 2025, 21, 6482–6504.

Legeza, Ö.; Menczer, A.; Ganyecz, Á.; Werner, M. A.; Kapás, K.; Hammond, J.; Xantheas, S. S.; Ganahl, M.; Neese, F. Orbital Optimization of Large Active Spaces Via AI-Accelerators. Journal of Chemical Theory and Computation 2025, 21, 6545–6558.

Mathe, Z.; Maganas, D.; Neese, F.; DeBeer, S. Coupling Experiment and Theory to Push the State-of-the-Art in X-Ray Spectroscopy. Nature Reviews Chemistry 2025, 9, 436–453.

Neese, F. Software Update: The ORCA Program System—Version 6.0. Wiley Interdisciplinary Reviews: Computational Molecular Science 2025, 15, e70019.

Kempfer, E. M.; Sivalingam, K.; Neese, F. Efficient Implementation of Approximate Fourth Order N-Electron Valence State Perturbation Theory. Journal of Chemical Theory and Computation 2025, 21, 3953–3967.

Guo, Y.; Sivalingam, K.; Chilkuri, V. G.; Neese, F. Approximations of Density Matrices in N-Electron Valence State Second-Order Perturbation Theory (NEVPT2). III. Large Active Space Calculations with Selected Configuration Interaction Reference. The Journal of Chemical Physics 2025, 162, 144110.