Zeitschriftenartikel (32)

2016
Zeitschriftenartikel
Christian, G. J.; Neese, F.; Ye, S. Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases. Inorganic Chemistry 2016, 55, 3853–3864.
Zeitschriftenartikel
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 2016, 144.
Zeitschriftenartikel
Ye, S.; Bill, E.; Neese, F. Electronic Structures of the [Fe(N2)(SiPiPr3)]+1/0/–1 Electron Transfer Series: A Counterintuitive Correlation between Isomer Shifts and Oxidation States. Inorganic Chemistry 2016, 55, 3468–3474.
Zeitschriftenartikel
Pérez-Navarro, M.; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N. Recent developments in biological water oxidation. Current Opinion in Chemical Biology 2016, 31, 113–119.
Zeitschriftenartikel
Aravena, D.; Neese, F.; Pantazis, D. A. Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides. Journal of Chemical Theory and Computation 2016, 12, 1148–1156.
Zeitschriftenartikel
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 2016, 144.
Zeitschriftenartikel
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 2016, 7.
Zeitschriftenartikel
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 2016, 22, 1668–1674.
Zeitschriftenartikel
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 2016, 144.
Zeitschriftenartikel
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 2016, 55, 488–501.
Zeitschriftenartikel
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 2016, 144.
Zeitschriftenartikel
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 2016, 7, 72–84.
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