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, 144109.

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 2016, 55, 3468–3474.

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.

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.

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, 094111.

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, 10467.

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.

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.

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.

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, 024109.

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.