Publications of Frank Neese

Christian, G. J.; Neese, F.; Ye, S.: Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases. Inorganic Chemistry 55 (8), pp. 3853 - 3864 (2016)

Pavošević, F.; Pinski, P.; Riplinger, C.; Neese, F.; Valeev, E. F.: SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals. The Journal of Chemical Physics 144 (14), 144109 (2016)

Ye, S.; Bill, E.; Neese, F.: Electronic Structures of the [Fe(N₂)(SiP^iPr₃)]^+1/0/–1 Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States. Inorganic Chemistry 55 (7), pp. 3468 - 3474 (2016)

Pérez-Navarro, M.; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N.: Recent developments in biological water oxidation. Current Opinion in Chemical Biology 31 (4), pp. 113 - 119 (2016)

Aravena, D.; Neese, F.; Pantazis, D. A.: Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation 12 (3), pp. 1148 - 1156 (2016)

Guo, Y.; Sivalingam, K.; Valeev, E. F.; Neese, F.: SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory. The Journal of Chemical Physics 144 (9), 094111 (2016)

Rechkemmer, Y.; Breitgoff, F. D.; van der Meer, M.; Atanasov, M.; Hakl, M.; Orlita, M.; Neugebauer, P.; Neese, F.; Sarkar, B.; van Slageren, J.: A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier. Nature Communications 7, 10467 (2016)

Werncke, G.; Suturina, E. A.; Bunting, P. C.; Vendier, L.; Long, J. R.; Atanasov, M.; Neese, F.; Sabo‐Etienne, S.; Bontemps, S.: Homoleptic Two‐Coordinate Silylamido Complexes of Chromium(I), Manganese(I), and Cobalt(I). Chemistry – A European Journal 22 (5), pp. 1668 - 1674 (2016)

Dutta, A. K.; Neese, F.; Izsák, R.: Speeding up equation of motion coupled cluster theory with the chain of spheres approximation. The Journal of Chemical Physics 144 (3), 034102 (2016)

Krewald, V.; Retegan, M.; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N.: Spin State as a Marker for the Structural Evolution of Nature’s Water-Splitting Catalyst. Inorganic Chemistry 55 (2), pp. 488 - 501 (2016)

Riplinger, C.; Pinski, P.; Becker, U.; Valeev, E. F.; Neese, F.: Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory. The Journal of Chemical Physics 144 (2), 024109 (2016)

Retegan, M.; Krewald, V.; Mamedov, F.; Neese, F.; Lubitz, W.; Cox, N.; Pantazis, D. A.: A five-coordinate Mn(IV) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding. Chemical Science 7 (1), pp. 72 - 84 (2016)

England, J.; Bill, E.; Weyhermüller, T.; Neese, F.; Atanasov, M.; Wieghardt, K.: Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2′:6′,2″-Terpyridine, 2,2′-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study. Inorganic Chemistry 54 (24), pp. 12002 - 12018 (2015)

Krewald, V.; Neese, F.; Pantazis, D. A.: Resolving the Manganese Oxidation States in the Oxygen‐evolving Catalyst of Natural Photosynthesis. Israel Journal of Chemistry 55 (11-12), pp. 1219 - 1232 (2015)

Rapatskiy, L.; Ames, W. M.; Pérez-Navarro, M.; Savitsky, A.; Griese, J. J.; Weyhermüller, T.; Shafaat, H. S.; Högbom, M.; Neese, F.; Pantazis, D. A. et al.; Cox, N.: Characterization of Oxygen Bridged Manganese Model Complexes Using Multifrequency ¹⁷O-Hyperfine EPR Spectroscopies and Density Functional Theory. The Journal of Physical Chemistry B 119 (43), pp. 13904 - 13921 (2015)

Meyer, S.; Krahe, O.; Kupper, C.; Klawitter, I.; Demeshko, S.; Bill, E.; Neese, F.; Meyer, F.: A trans-1,2 End-On Disulfide-Bridged Iron–Tetracarbene Dimer and Its Electronic Structure. Inorganic Chemistry 54 (20), pp. 9770 - 9776 (2015)

Stavretis, S. E.; Atanasov, M.; Podlesnyak, A. A.; Hunter, S. C.; Neese, F.; Xue, Z.-L.: Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings. Inorganic Chemistry 54 (20), pp. 9790 - 9801 (2015)

Suturina, E. A.; Maganas, D.; Bill, E.; Atanasov, M.; Neese, F.: Magneto-Structural Correlations in a Series of Pseudotetrahedral [Co^II(XR)₄]^2– Single Molecule Magnets: An ab Initio Ligand Field Study. Inorganic Chemistry 54 (20), pp. 9948 - 9961 (2015)

Beckwith, M. A.; Ames, W.; Vila, F. D.; Krewald, V.; Pantazis, D. A.; Mantel, C.; Pécaut, J.; Gennari, M.; Duboc, C.; Collomb, M.-N. et al.; Yano, J.; Rehr, J. J.; Neese, F.; DeBeer, S.: How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II. Journal of the American Chemical Society 137 (40), pp. 12815 - 12834 (2015)

Jiang, S.-D.; Maganas, D.; Levesanos, N.; Ferentinos, E.; Haas, S.; Thirunavukkuarasu, K.; Krzystek, J.; Dressel, M.; Bogani, L.; Neese, F. et al.; Kyritsis, P.: Direct Observation of Very Large Zero-Field Splitting in a Tetrahedral Ni^IISe₄ Coordination Complex. Journal of the American Chemical Society 137 (40), pp. 12923 - 12928 (2015)