Zeitschriftenartikel (31)
2016
Zeitschriftenartikel
Pinski, P.; Riplinger, C.; Neese, 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, 144109.
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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.; ; 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, 094111.
Zeitschriftenartikel
Atanasov, M.; ; ; ; Neese, F.; ; A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier. Nature Communications 2016, 7, 10467.
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Zeitschriftenartikel
Suturina, E. A.; ; ; ; Atanasov, M.; Neese, F.; ; Homoleptic Two‐Coordinate Silylamido Complexes of Chromium(I), Manganese(I), and Cobalt(I). Chemistry – A European Journal 2016, 22, 1668–1674.
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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, 034102.
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.; ; 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, 024109.
Zeitschriftenartikel
Retegan, M.; Krewald, V.; ; 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.