Schneider, W. B.; Bistoni, G.; Sparta, M.; Saitow, M.; Riplinger, C.; Auer, A. A.; Neese, F. Decomposition of Intermolecular Interaction Energies Within the Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation 2016, 12, 4778–4792.

Mondal, B.; Roy, L.; Neese, F.; Ye, S. High‐Valent Iron‐Oxo and ‐Nitrido Complexes: Bonding and Reactivity. Israel Journal of Chemistry 2016, 56, 763–777.

Das, R.; Neese, F.; van Gastel, M. Hydrogen Evolution in [NiFe] Hydrogenases and Related Biomimetic Systems: Similarities and Differences. Physical Chemistry Chemical Physics 2016, 18, 24681–24692.

Datta, D.; Kossmann, S.; Neese, F. Analytic Energy Derivatives for the Calculation of the First-Order Molecular Properties Using the Domain-Based Local Pair-Natural Orbital Coupled-Cluster Theory. The Journal of Chemical Physics 2016, 145, 114101.

Chu, W.-Y.; Gilbert-Wilson, R.; Rauchfuss, T. B.; van Gastel, M.; Neese, F. Cobalt Phosphino-α-Iminopyridine-Catalyzed Hydrofunctionalization of Alkenes: Catalyst Development and Mechanistic Analysis. Organometallics 2016, 35, 2900–2914.

Sivalingam, K.; Krupicka, M.; Auer, A. A.; Neese, F. Comparison of Fully Internally and Strongly Contracted Multireference Configuration Interaction Procedures. The Journal of Chemical Physics 2016, 145, 054104.

Dutta, A. K.; Neese, F.; Izsák, R. Towards a Pair Natural Orbital Coupled Cluster Method for Excited States. The Journal of Chemical Physics 2016, 145, 034102.

Tamanaha, E.; Zhang, B.; Guo, Y.; Chang, W.-chen; Barr, E. W.; Xing, G.; St. Clair, J.; Ye, S.; Neese, F.; Bollinger Jr., J. M.; Krebs, C. Spectroscopic Evidence for the Two C–H-Cleaving Intermediates of Aspergillus Nidulans Isopenicillin N Synthase. Journal of the American Chemical Society 2016, 138, 8862–8874.

Maganas, D.; Trunschke, A.; Schlögl, R.; Neese, F. A Unified View on Heterogeneous and Homogeneous Catalysts through a Combination of Spectroscopy and Quantum Chemistry. Faraday Discussions 2016, 188, 181–197.

Rokhsana, D.; Large, T. A. G.; Dienst, M. C.; Retegan, M.; Neese, F. A Realistic in Silico Model for Structure/Function Studies of Molybdenum–Copper CO Dehydrogenase. Journal of Biological Inorganic Chemistry 2016, 21, 491–499.

Mondal, B.; Neese, F.; Ye, S. Toward Rational Design of 3d Transition Metal Catalysts for CO₂ Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining Steps. Inorganic Chemistry 2016, 55, 5438–5444.

Isegawa, M.; Neese, F.; Pantazis, D. A. Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated Ab Initio Theory and Pair Natural Orbital Approaches. Journal of Chemical Theory and Computation 2016, 12, 2272–2284.

Aravena, D.; Atanasov, M.; Neese, F. Periodic Trends in Lanthanide Compounds through the Eyes of Multireference Ab Initio Theory. Inorganic Chemistry 2016, 55, 4457–4469.

Hugenbruch, S.; Shafaat, H. S.; Krämer, T.; Delgado-Jaime, M. U.; Weber, K.; Neese, F.; Lubitz, W.; DeBeer, S. In Search of Metal Hydrides: an X-Ray Absorption and Emission Study of [NiFe] Hydrogenase Model Complexes. Physical Chemistry Chemical Physics 2016, 18, 10688–10699.

Krewald, V.; Neese, F.; Pantazis, D. A. Redox Potential Tuning by Redox-Inactive Cations in Nature's Water Oxidizing Catalyst and Synthetic Analogues. Physical Chemistry Chemical Physics 2016, 18, 10739–10750.

Christian, G. J.; Neese, F.; Ye, S. Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol Dioxygenases. Inorganic Chemistry 2016, 55, 3853–3864.

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.