Chakraborty, U.; Demeshko, S.; Meyer, F.; Rebreyend, C.; de Bruin, B.; Atanasov, M.; Neese, F.; Mühldorf, B.; Wolf, R. Electronic Structure and Magnetic Anisotropy of an Unsaturated Cyclopentadienyl Iron(I) Complex with 15 Valence Electrons. Angewandte Chemie International Edition 2017, 56, 7995–7999.

Sharma, A.; Roemelt, M.; Reithofer, M.; Schrock, R. R.; Hoffmann, B. M.; Neese, F. EPR/ENDOR and Theoretical Study of the Jahn–Teller-Active [HIPTN₃N]Mo^VL Complexes (L = N^–, NH). Inorganic Chemistry 2017, 56, 6906–6919.

Dutta, A. K.; Neese, F.; Izsák, R. A Simple Scheme for Calculating Approximate Transition Moments Within the Equation of Motion Expectation Value Formalism. The Journal of Chemical Physics 2017, 146, 214111.

Paul, S.; Neese, F.; Pantazis, D. A. Structural Models of the Biological Oxygen-Evolving Complex: Achievements, Insights, and Challenges for Biomimicry. Green Chemistry 2017, 19, 2309–2325.

Pavošević, F.; Peng, C.; Pinski, P.; Riplinger, C.; Neese, F.; Valeev, E. F. SparseMaps-A Systematic Infrastructure for Reduced Scaling Electronic Structure Methods. V. Linear Scaling Explicitly Correlated Coupled-Cluster Method with Pair Natural Orbitals. The Journal of Chemical Physics 2017, 146, 174108.

Schweinfurth, D.; Krzystek, J.; Atanasov, M.; Klein, J.; Hohloch, S.; Telser, J.; Demeshko, S.; Meyer, F.; Neese, F. Tuning Magnetic Anisotropy Through Ligand Substitution in Five-Coordinate Co(II) Complexes. Inorganic Chemistry 2017, 56, 5253–5265.

Saitow, M.; Becker, U.; Riplinger, C.; Valeev, E. F.; Neese, F. A New Near-Linear Scaling, Efficient and Accurate, Open-Shell Domain-Based Local Pair Natural Orbital Coupled Cluster Singles and Doubles Theory. The Journal of Chemical Physics 2017, 146, 164105.

Bergner, M.; Roy, L.; Dechert, S.; Neese, F.; Ye, S.; Meyer, F. Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe‐2S] Cluster. Angewandte Chemie International Edition 2017, 56, 4882–4886.

Römelt, C.; Song, J.; Tarrago, M.; Rees, J. A.; van Gastel, M.; Weyhermüller, T.; DeBeer, S.; Bill, E.; Neese, F.; Ye, S. Electronic Structure of a Formal Iron(0) Porphyrin Complex Relevant to CO₂ Reduction. Inorganic Chemistry 2017, 56, 4745–4750.

Minenkov, Y.; Bistoni, G.; Riplinger, C.; Auer, A. A.; Neese, F.; Cavallo, L. Pair Natural Orbital and Canonical Coupled Cluster Reaction Enthalpies Involving Light to Heavy Alkali and Alkaline Earth Metals: the Importance of Sub-Valence Correlation. Physical Chemistry Chemical Physics 2017, 19, 9374–9391.

Suturina, E. A.; Nehrkorn, J.; Zadrozny, J. M.; Liu, J.; Atanasov, M.; Weyhermüller, T.; Maganas, D.; Hill, S.; Schnegg, A.; Bill, E.; Long, J. R.; Neese, F. Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)₄]^2– Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and Ab Initio Electronic Structure Calculations. Inorganic Chemistry 2017, 56, 3102–3118.

Dutta, A. K.; Nooijen, M.; Neese, F.; Izsák, R. Automatic Active Space Selection for the Similarity Transformed Equations of Motion Coupled Cluster Method. The Journal of Chemical Physics 2017, 146, 074103.

Stoychev, G. L.; Auer, A. A.; Neese, F. Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation 2017, 13, 554–562.

Bjornsson, R.; Neese, F.; DeBeer, S. Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge. Inorganic Chemistry 2017, 56, 1470–1477.

Bistoni, G.; Auer, A. A.; Neese, F. Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain‐Based Local Pair Natural Orbital Coupled Cluster Study. Chemistry – A European Journal 2017, 23, 865–873.

Veis, L.; Antalik, A.; Brabec, J.; Neese, F.; Legeza, Ö.; Pittner, J. Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions. The Journal of Physical Chemistry Letters 2017, 8, 291–291.

Caldararu, O.; Olsson, M. A.; Riplinger, C.; Neese, F.; Ryde, U. Binding Free Energies in the SAMPL5 Octa-Acid Host–Guest Challenge Calculated with DFT-D3 and CCSD(T). Journal of Computer-Aided Molecular Design 2017, 31, 87–106.

Neese, F. Quantum Chemistry and EPR Parameters. emagres, The Ultimate Online Resource for NMR, EPR and MRI. John Wiley & Sons: Hoboken March 19, 2017.