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.

Ratzke, W.; Schmitt, L.; Matsuoka, H.; Bannwarth, C.; Retegan, M.; Bange, S.; Klemm, P.; Neese, F.; Grimme, S.; Schiemann, O.; Lupton, J. M.; Höger, S. Effect of Conjugation Pathway in Metal-Free Room-Temperature Dual Singlet–Triplet Emitters for Organic Light-Emitting Diodes. The Journal of Physical Chemistry Letters 2016, 7, 4802–4808.

Wang, C.-C.; Chang, H.-C.; Lai, Y.-C.; Fang, H.; Li, C.-C.; Hsu, H.-K.; Li, Z.-Y.; Lin, T.-S.; Kuo, T.-S.; Neese, F.; Ye, S.; Chiang, Y.-W.; Tsai, M.-L.; Liaw, W.-F.; Lee, W.-Z. A Structurally Characterized Nonheme Cobalt–Hydroperoxo Complex Derived from Its Superoxo Intermediate via Hydrogen Atom Abstraction. Journal of the American Chemical Society 2016, 138, 14186–14189.

Ye, S.; Kupper, C.; Meyer, S.; Andris, E.; Navrátil, R.; Krahe, O.; Mondal, B.; Atanasov, M.; Bill, E.; Roithová, J.; Meyer, F.; Neese, F. Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene–Oxoiron(IV) Complex. Journal of the American Chemical Society 2016, 138, 14312–14325.

Kubas, A.; Berger, D.; Oberhofer, H.; Maganas, D.; Reuter, K.; Neese, F. Surface Adsorption Energetics Studied with “Gold Standard” Wave-Function-Based Ab Initio Methods: Small-Molecule Binding to TiO₂(110). The Journal of Physical Chemistry Letters 2016, 7, 4207–4212.