Publikationen

Bhattacharjee, S.; Neese, F.; Pantazis, D. A. Triplet states in the reaction center of Photosystem II. Chemical Science 2023, 14, 9503–9516.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

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.

Izsák, R.; Riplinger, C.; Blunt, N. S.; de Souza, B.; Holzmann, N.; Crawford, O.; Camps, J.; Neese, F.; Schopf, P. Quantum computing in pharma: A multilayer embedding approach for near future applications. Journal of Computational Chemistry 2023, 44, 406–421.

Neese, F. The SHARK integral generation and digestion system. Journal of Computational Chemistry 2023, 44, 381–396.

Teale, A. M.; Helgaker, T.; Savin, A.; Adamo, C.; Aradi, B.; Arbuznikov, A. V.; Ayers, P. W.; Baerends, E. J.; Barone, V.; Calaminici, P.; Cancès, E.; Carter, E. A.; Chattaraj, P. K.; Chermette, H.; Ciofini, I.; Crawford, T. D.; De Proft, F.; Dobson, J. F.; Draxl, C.; Frauenheim, T.; Fromager, E.; Fuentealba, P.; Gagliardi, L.; Galli, G.; Gao, J.; Geerlings, P.; Gidopoulos, N.; Gill, P. M. W.; Gori-Giorgi, P.; Görling, A.; Gould, T.; Grimme, S.; Gritsenko, O.; Jensen, H. J. A.; Johnson, E. R.; Jones, R. O.; Kaupp, M.; Köster, A. M.; Kronik, L.; Krylov, A. I.; Kvaal, S.; Laestadius, A.; Levy, M.; Lewin, M.; Liu, S.; Loos, P.-F.; Maitra, N. T.; Neese, F.; Perdew, J. P.; Pernal, K.; Pernot, P.; Piecuch, P.; Rebolini, E.; Reining, L.; Romaniello, P.; Ruzsinszky, A.; Salahub, D. R.; Scheffler, M.; Schwerdtfeger, P.; Staroverov, V. N.; Sun, J.; Tellgren, E.; Tozer, D. J.; Trickey, S. B.; Ullrich, C. A.; Vela, A.; Vignale, G.; Wesolowski, T. A.; Xu, X.; Yang, W. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics 2022, 24, 28700–28781.

Pang, Y.; Nöthling, N.; Leutzsch, M.; Kang, L.; Bill, E.; van Gastel, M.; Reijerse, E.; Goddard, R.; Wagner, L.; SantaLucia, D.; DeBeer, S.; Neese, F.; Cornella, J. A “non-magnetic” triplet bismuthinidene enabled by relativity. ChemRxiv: the Preprint Server for Chemistry 2022.

Franz, M.; Neese, F.; Richert, S. Calculation of exchange couplings in the electronically excited state of molecular three-spin systems. Chemical Science 2022, 13, 12358–12366.

Wang, Y.; Ni, Z.; Neese, F.; Li, W.; Guo, Y.; Li, S. Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems. Journal of Chemical Theory and Computation 2022, 18, 6510–6521.