Mondal, B.; Neese, F.; Ye, S. Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO₂ Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory Study. Inorganic Chemistry 2015, 54, 7192–7198.

Sundararajan, M.; Neese, F. Distal Histidine Modulates the Unusual O-Binding of Nitrite to Myoglobin: Evidence from the Quantum Chemical Analysis of EPR Parameters. Inorganic Chemistry 2015, 54, 7209–7217.

Gerey, B.; Gennari, M.; Gouré, E.; Pécaut, J.; Blackman, A.; Pantazis, D. A.; Neese, F.; Molton, F.; Fortage, J.; Duboc, C.; Collomb, M.-N. Calcium and heterometallic manganese–calcium complexes supported by tripodal pyridine-carboxylate ligands: structural, EPR and theoretical investigations. Dalton Transactions 2015, 44, 12757–12770.

Pinski, P.; Riplinger, C.; Vallev, E. F.; Neese, F. Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals. The Journal of Physical Chemistry 2015, 143, 034108.

Bykov, D.; Petrenko, T.; Izsák, R.; Kossmann, S.; Becker, U.; Valeev, E.; Neese, F. Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations. Molecular Physics 2015, 113, 1961–1977.

Demel, O.; Pittner, J.; Neese, F. A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method. Journal of Chemical Theory and Computation 2015, 11, 3104–3114.

Gennari, M.; Brazzolotto, D.; Pécaut, J.; Cherrier, M. V.; Pollock, C. J.; DeBeer, S.; Retegan, M.; Pantazis, D. A.; Neese, F.; Rouzières, M.; Clérac, R.; Duboc, C. Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol. Journal of the American Chemical Society 2015, 137, 8644–8653.

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.