Publications of Frank Neese

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.

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.

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.

Qiu, Z.; Bruzzese, P. C.; Wang, Z.; Deng, H.; Leutzsch, M.; Farès, C.; Chabbra, S.; Neese, F.; Schnegg, A.; Neumann, C. N. 3-Center-3-Electron σ-Adduct Enables Silyl Radical Transfer below the Minimum Barrier for Silyl Radical Formation. Journal of the American Chemical Society 2025, 147, 12024–12039.

Altun, A.; Leach, I. F.; Neese, F.; Bistoni, G. A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding Energy. Angewandte Chemie International Edition 2025, 64, e202421922.

Neese, F.; Colinet, P.; DeSouza, B.; Helmich-Paris, B.; Wennmohs, F.; Becker, U. The “Bubblepole” (BUPO) Method for Linear-Scaling Coulomb Matrix Construction with or Without Density Fitting. The Journal of Physical Chemistry A 2025, 129, 2618–2637.

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. Journal of the American Chemical Society 2025, 147, 6037–6048.

Kayal, R.; Baldinelli, L.; Harden, I.; Neese, F.; Bistoni, G. Understanding and Quantifying the Impact of Solute–Solvent Van der Waals Interactions on the Selectivity of Asymmetric Catalytic Transformations. Chemical Science 2025, 16, 2700–2709.

Casanova-Páez, M.; Neese, F. Core-Excited States for Open-Shell Systems in Similarity-Transformed Equation-of-Motion Theory. Journal of Chemical Theory and Computation 2025, 21, 1306–1321.

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, 17, 265–270.

Shafei, R.; Strobel, P. J.; Schmidt, P. J.; Maganas, D.; Schnick, W.; Neese, F. A Combined Experimental and Computational Study on the Broadening Mechanism of the Luminescence in Narrow-Band Eu²⁺-Doped Phosphors. The Journal of Physical Chemistry C 2025, 129, 1495–1505.

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.

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.; Maganas, 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.