Publications of Frank Neese

Journal Article (598)

2023
Journal Article
Chrysina, M.; Drosou, M.; Castillo, R. G.; Reus, M.; Neese, F.; Krewald, V.; Pantazis, D. A.; DeBeer, S. Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-Ray Absorption Spectroscopy. Journal of the American Chemical Society 2023, 145, 25579–25594.
Journal Article
Wang, Y.; Guo, Y.; Neese, F.; Valeev, E. F.; Li, W.; Li, S. Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules. Journal of Chemical Theory and Computation 2023, 19, 8076–8089.
Journal Article
Neugebauer, H.; Pinski, P.; Grimme, S.; Neese, F.; Bursch, M. Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT. Journal of Chemical Theory and Computation 2023, 19, 7695–7703.
Journal Article
Hou, K.; Börgel, J.; Jiang, H. Z. H.; SantaLucia, D. J.; Kwon, H.; Zhuang, H.; Chakrawet, K.; Rohde, R. C.; Taylor, J. W.; Dun, C.; Paley, M. V.; Turkiewicz, A. B.; Park, J. G.; Mao, H.; Zhu, Z.; Alp, E. E.; Zhao, J.; Hu, M. Y.; Lavina, B.; Peredkov, S.; Lv, X.; Oktawiec, J.; Meihaus, K. R.; Pantazis, D. A.; Vandone, M.; Colombo, V.; Bill, E.; Urban, J. J.; Britt, R. D.; Grandjean, F.; Long, G. J.; DeBeer, S.; Neese, F.; Reimer, J. A.; Long, J. R. Reactive High-Spin Iron(IV)-Oxo Sites through Dioxygen Activation in a Metal–Organic Framework. Science 2023, 382, 547–553.
Journal Article
Kotrle, K.; Atanasov, M.; Neese, F.; Herchel, R. Theoretical Magnetic Relaxation and Spin–Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues. Inorganic Chemistry 2023, 62, 17499–17509.
Journal Article
Harden, I.; Neese, F.; Bistoni, G. Dimerization of Confined Brønsted Acids in Enantioselective Organocatalytic Reactions. Chemical Science 2023, 14, 10580–10590.
Journal Article
Bhattacharjee, S.; Neese, F.; Pantazis, D. A. Triplet States in the Reaction Center of Photosystem II. Chemical Science 2023, 14, 9503–9516.
Journal Article
Hall, K. R.; Joseph, C.; Ayuso-Fernández, I.; Tamhankar, A.; Rieder, L.; Skaali, R.; Golten, O.; Neese, F.; Røhr, Å. K.; Jannuzzi, S. A. V.; DeBeer, S.; Eijsink, V. G. H.; Sørlie, M. A Conserved Second Sphere Residue Tunes Copper Site Reactivity in Lytic Polysaccharide Monooxygenases. Journal of the American Chemical Society 2023, 145, 18888–18903.
Journal Article
Shafei, R.; Hamano, A.; Gourlaouen, C.; Maganas, D.; Takano, K.; Daniel, C.; Neese, F. Theoretical Spectroscopy for Unraveling the Intensity Mechanism of the Optical and Photoluminescent Spectra of Chiral Re(I) Transition Metal Complexes. The Journal of Chemical Physics 2023, 159, 084102.
Journal Article
Tran, V. A.; Teucher, M.; Galazzo, L.; Sharma, B.; Pongratz, T.; Kast, S. M.; Marx, D.; Bordignon, E.; Schnegg, A.; Neese, F. Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment Versus Theory. The Journal of Physical Chemistry A 2023, 127, 6447–6466.
Journal Article
Gupkta, S. K.; Rao, S. V.; Demeshko, S.; Dechert, S.; Bill, E.; Atanasov, M.; Neese, F.; Meyer, F. Air-Stable Four-Coordinate Cobalt(II) Single-Ion Magnets: Experimental and Ab Initio Ligand Field Analyses of Correlations between Dihedral Angles and Magnetic Anisotropy. Chemical Science 2023, 14, 6355–6374.
Journal Article
Pang, Y.; Nöthling, N.; Leutzsch, M.; Kang, L.; Bill, E.; van Gastel, M.; Reijerse, E.; Goddard, R.; Wagner, L.; SantaLucia, D. J.; DeBeer, S.; Neese, F.; Cornellà, J. Synthesis and Isolation of a Triplet Bismuthinidene with a Quenched Magnetic Response. Science 2023, 380, 1043–1048.
Journal Article
Bandemehr, J.; Atanasov, M.; Rao, S. V.; Neese, F.; Pietzonka, C.; Ivlev, S. I.; Kraus, F. Exchange Interactions and Magnetic Properties of a Molecular Mn18-Ring Complex. Chemistry – A European Journal 2023, 29, e202203449.
Journal Article
Izsák, R.; Ivanov, A. V.; Blunt, N. S.; Holzmann, N.; Neese, F. Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. Journal of Chemical Theory and Computation 2023, 19, 2703–2720.
Journal Article
Drosou, M.; Comas-Vilà, G.; Neese, F.; Salvador, P.; Pantazis, D. A. Does Serial Femtosecond Crystallography Depict State-Specific Catalytic Intermediates of the Oxygen-Evolving Complex? Journal of the American Chemical Society 2023, 145, 10604–10621.
Journal Article
Wang, Z.; Neese, F. Development of NOTCH, an all-Electron, Beyond-NDDO Semiempirical Method: Application to Diatomic Molecules. The Journal of Chemical Physics 2023, 158, 184102.
Journal Article
Foglia, N.; De Souza, B.; Maganas, D.; Neese, F. Including Vibrational Effects in Magnetic Circular Dichroism Spectrum Calculations in the Framework of Excited State Dynamics. The Journal of Chemical Physics 2023, 158, 154108.
Journal Article
Altun, A.; Riplinger, C.; Neese, F.; Bistoni, G. Exploring the Accuracy Limits of PNO-Based Local Coupled-Cluster Calculations for Transition-Metal Complexes. Journal of Chemical Theory and Computation 2023, 19, 2039–2047.
Journal Article
Guo, Y.; Pavošević, F.; Sivalingam, K.; Becker, U.; Valeev, E. F.; Neese, F. SparseMaps—A Systematic Infrastructure for Reduced-Scaling Electronic Structure Methods. VI. Linear-Scaling Explicitly Correlated N-Electron Valence State Perturbation Theory with Pair Natural Orbital. The Journal of Chemical Physics 2023, 158, 124120.
Journal Article
Weller, R.; Atanasov, M.; Demeshko, S.; Chen, T.-Y.; Mohelsky, I.; Bill, E.; Orlita, M.; Meyer, F.; Neese, F.; Werncke, C. G. On the Single-Molecule Magnetic Behavior of Linear Iron(I) Arylsilylamides. Inorganic Chemistry 2023, 62, 3153–3161.
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