Cox, N.; Pantazis, D. A.; Neese, F.; Lubitz, W. Artificial Photosynthesis: Understanding Water Splitting in Nature. Interface Focus 2015, 5, 20150009.

Liakos, D. G.; Neese, F. Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains. Journal of Chemical Theory and Computation 2015, 11, 2137–2143.

Ye, S.; Xue, G.; Krivokapic, I.; Petrenko, T.; Bill, E.; Que, Jr., L.; Neese, F. Magnetic Circular Dichroism and Computational Study of Mononuclear and Dinuclear Iron(IV) Complexes. Chemical Science 2015, 6, 2909–2921.

Atanasov, M.; Aravena, D.; Suturina, E.; Bill, E.; Maganas, D.; Neese, F. First Principles Approach to the Electronic Structure, Magnetic Anisotropy and Spin Relaxation in Mononuclear 3d-Transition Metal Single Molecule Magnets. Coordination Chemistry Reviews 2015, 289-290, 177–214.

Liakos, D. G.; Sparta, M.; Kesharwani, M. K.; Martin, J. M. L.; Neese, F. Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory. Journal of Chemical Theory and Computation 2015, 11, 1525–1539.

Mondal, B.; Song, J.; Neese, F.; Ye, S. Bio-Inspired Mechanistic Insights into CO₂ Reduction. Current Opinion in Chemical Biology 2015, 25, 103–109.

Kochem, A.; Weyhermüller, T.; Neese, F.; van Gastel, M. EPR and Quantum Chemical Investigation of a Bioinspired Hydrogenase Model with a Redox-Active Ligand in the First Coordination Sphere. Organometallics 2015, 34, 995–1000.

Bjornsson, R.; Neese, F.; Schrock, R. R.; Einsle, O.; DeBeer, S. The Discovery of Mo(III) in FeMoco: Reuniting Enzyme and Model Chemistry. Journal of Biological Inorganic Chemistry 2015, 20, 447–460.

Krewald, V.; Retegan, M.; Cox, N.; Messinger, J.; Lubitz, W.; DeBeer, S.; Neese, F.; Pantazis, D. A. Metal Oxidation States in Biological Water Splitting. Chemical Science 2015, 6, 1676–1695.

Schweinfurth, D.; Sommer, M. G.; Atanasov, M.; Demeshko, S.; Hohloch, S.; Meyer, F.; Neese, F.; Sarkar, B. The Ligand Field of the Azido Ligand: Insights into Bonding Parameters and Magnetic Anisotropy in a Co(II)–Azido Complex. Journal of the American Chemical Society 2015, 137, 1993–2005.

Kochem, A.; Bill, E.; Neese, F.; van Gastel, M. Mössbauer and Computational Investigation of a Functional [NiFe] Hydrogenase Model Complex. Chemical Communications 2015, 51, 2099–2102.

Barilone, J. L.; Neese, F.; van Gastel, M. Finding the Reactive Electron in Paramagnetic Systems: A Critical Evaluation of Accuracies for EPR Spectroscopy and Density Functional Theory Using 1,3,5-Triphenyl Verdazyl Radical as a Testcase. Applied Magnetic Resonance 2015, 46, 117–139.

Nick, T. U.; Lee, W.; Koßmann, S.; Neese, F.; Stubbe, J. A.; Bennati, M. Hydrogen Bond Network between Amino Acid Radical Intermediates on the Proton-Coupled Electron Transfer Pathway of E. Coli α2 Ribonucleotide Reductase. Journal of the American Chemical Society 2015, 137, 289–298.

Bjornsson, R.; Delgado-Jaime, M. U.; Lima, F. A.; Sippel, D.; Schlesier, J.; Weyhermüller, T.; Einsle, O.; Neese, F.; DeBeer, S. Molybdenum L‐Edge XAS Spectra of MoFe Nitrogenase. Zeitschrift für anorganische und allgemeine Chemie 2015, 641, 65–71.

Kirchner, B.; Neese, F. Theoretical Chemistry Developments: from Electronic Structure to Simulations. Physical Chemistry Chemical Physics. Royal Society of Chemistry: Cambridge, England June 14, 2015, pp 14268–14269.