Publications of Frank Neese
All genres
Journal Article (631)
2025
Journal Article
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.
Journal Article
Neese, F. Orbital Optimization of Large Active Spaces Via AI-Accelerators. Journal of Chemical Theory and Computation 2025.
; ; ; ; ; ; ; ;
Journal Article
Maganas, D.; Neese, F.; Coupling Experiment and Theory to Push the State-of-the-Art in X-Ray Spectroscopy. Nature Reviews Chemistry 2025.
;
Journal Article
Neese, F. Software Update: The ORCA Program System—Version 6.0. Wiley Interdisciplinary Reviews: Computational Molecular Science 2025, 15, e70019.
Journal Article
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.
Journal Article
Sivalingam, K.; ; 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.
;
Journal Article
Qiu, Z.; ; Wang, Z.; Deng, H.; Leutzsch, M.; Farès, C.; ; Neese, F.; ; 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.
Journal Article
Altun, A.; ; 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.
Journal Article
Neese, F.; Colinet, P.; ; 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.
Journal Article
Stamoulis, A.; Mato, M.; ; Leutzsch, 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.
Journal Article
Kayal, R.; ; 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.
Journal Article
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.
Journal Article
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.
Journal Article
Shafei, R.; ; ; Maganas, D.; ; 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.
Journal Article
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.
Journal Article
Spinnato, D.; ; Neese, F.; Cornella, J.; 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.
;
Journal Article
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.
2024
Journal Article
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.
Journal Article
Stoychev, G. L.; ; ; Neese, F.; ; Auer, A. A.; ; ; Parahydrogen-Enhanced Magnetic Resonance Identification of Intermediates in [Fe]-Hydrogenase Catalysis. Nature Catalysis 2024, 7, 1417–1429.
; ; ; ;
Journal Article
Neese, F. A Perspective on the Future of Quantum Chemical Software: the Example of the ORCA Program Package. Faraday Discussions 2024, 254, 295–314.