Publications of Frank Neese

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 21 (8), pp. 3953 - 3967 (2025)

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 162 (14), 144110 (2025)

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 147 (14), pp. 12024 - 12039 (2025)

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 64 (12), e202421922 (2025)

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 129 (10), pp. 2618 - 2637 (2025)

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 147 (7), pp. 6037 - 6048 (2025)

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 16 (6), pp. 2700 - 2709 (2025)

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 21 (3), pp. 1306 - 1321 (2025)

Spinnato, D.; Nöthling, N.; Leutzsch, M.; van Gastel, M.; Wagner, L.; Neese, F.; Cornella, J.: A trimetallic bismuth(I)-based allyl cation. Nature Chemistry 17, pp. 265 - 270 (2025)

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 129 (2), pp. 1495 - 1505 (2025)

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 129 (1), pp. 330 - 345 (2025)

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 147 (1), pp. 84 - 87 (2025)

Colinet, P.; Neese, F.; Helmich-Paris, B.: Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method. Journal of Computational Chemistry 46 (1), e27532 (2025)

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 63 (52), pp. 24672 - 24684 (2024)

Kaltschnee, L.; Pravdivtsev, A. N.; Gehl, M.; Huang, G.; Stoychev, G. L.; Riplinger, C.; Keitel, M.; Neese, F.; Hövener, J.-B.; Auer, A. A. et al.; Griesinger, C.; Shima, S.; Glöggler, S.: Parahydrogen-enhanced magnetic resonance identification of intermediates in [Fe]-hydrogenase catalysis. Nature Catalysis 7, pp. 1417 - 1429 (2024)

Neese, F.: A perspective on the future of quantum chemical software: the example of the ORCA program package. Faraday Discussions 254, pp. 295 - 314 (2024)

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 26 (38), pp. 25005 - 25020 (2024)

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 161 (14), 144120 (2024)

Santra, G.; Neese, F.; Pantazis, D. A.: Extensive reference set and refined computational protocol for calculations of ⁵⁷Fe Mössbauer parameters. Physical Chemistry Chemical Physics 26 (35), pp. 23322 - 23334 (2024)

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 26 (29), pp. 19960 - 19975 (2024)