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.

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 2015, 54, 12002–12018.

Krewald, V.; Neese, F.; Pantazis, D. A. Resolving the Manganese Oxidation States in the Oxygen‐Evolving Catalyst of Natural Photosynthesis. Israel Journal of Chemistry 2015, 55, 1219–1232.

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.; 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 2015, 119, 13904–13921.

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 2015, 54, 9770–9776.

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 2015, 54, 9790–9801.

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 2015, 54, 9948–9961.

Beckwith, M. A.; Ames, W.; Vila, F. D.; Krewald, V.; Pantazis, D. A.; Mantel, C.; Pécaut, J.; Gennari, M.; Duboc, C.; Collomb, M.-N.; 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 2015, 137, 12815–12834.

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

Bykov, D.; Neese, F. Six-Electron Reduction of Nitrite to Ammonia by Cytochrome c Nitrite Reductase: Insights from Density Functional Theory Studies. Inorganic Chemistry 2015, 54, 9303–9316.

Thimm, W.; Gradert, C.; Broda, H.; Wennmohs, F.; Neese, F.; Tuczek, F. Free Reaction Enthalpy Profile of the Schrock Cycle Derived from Density Functional Theory Calculations on the Full [Mo^HIPTN₃N] Catalyst. Inorganic Chemistry 2015, 54, 9248–9255.

Liakos, D. G.; Neese, F. Is It Possible To Obtain Coupled Cluster Quality Energies at Near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster Vs Modern Density Functional Theory. Journal of Chemical Theory and Computation 2015, 11, 4054–4063.

Al-Afyouni, M. H.; Suturina, E.; Pathak, S.; Atanasov, M.; Bill, E.; DeRosha, D. E.; Brennessel, W. W.; Neese, F.; Holland, P. L. Spin Isomers and Ligand Isomerization in a Three-Coordinate Cobalt(I) Carbonyl Complex. Journal of the American Chemical Society 2015, 137, 10689–10699.

Ogata, H.; Krämer, T.; Wang, H.; Schilter, D.; Pelmenschikov, V.; van Gastel, M.; Neese, F.; Rauchfuss, T. B.; Gee, L. B.; Scott, A. D.; Yoda, Y.; Tanaka, Y.; Lubitz, W.; Cramer, S. P. Hydride Bridge in [NiFe]-Hydrogenase Observed by Nuclear Resonance Vibrational Spectroscopy. Nature Communications 2015, 6, 7890.