Krämer, T.; Kampa, M.; Lubitz, W.; van Gastel, M.; Neese, F. Theoretical Spectroscopy of the Ni^II Intermediate States in the Catalytic Cycle and the Activation of [NiFe] Hydrogenases. ChemBioChem: A European Journal of Chemical Biology 2013, 14, 1898–1905.

Izsák, R.; Neese, F.; Klopper, W. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space. The Journal of Chemical Physics 2013, 139, 094111.

Krahe, O.; Neese, F.; Engeser, M. Iron Azides with Cyclam-Derived Ligands: Are They Precursors for High-Valent Iron Nitrides in the Gas Phase? ChemPlusChem 2013, 78, 1053–1057.

Liakos, D. G.; Izsák, R.; Valeev, E. F.; Neese, F. What is the most efficient way to reach the canonical MP2 basis set limit? Molecular Physics 2013, 111, 2653–2662.

Retegan, M.; Neese, F.; Pantazis, D. A. Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II. Journal of Chemical Theory and Computation 2013, 9, 3832–3842.

Schapiro, I.; Sivalingam, K.; Neese, F. Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies. Journal of Chemical Theory and Computation 2013, 9, 3567–3580.

Cox, N.; Pantazis, D. A.; Neese, F.; Lubitz, W. Biological Water Oxidation. Accounts of Chemical Research 2013, 46, 1588–1596.

Pandelia, M.-E.; Bykov, D.; Izsak, R.; Infossi, P.; Giudici-Orticoni, M.-T.; Bill, E.; Neese, F.; Lubitz, W. Reply to Mouesca et al.: Electronic structure of the proximal [4Fe-3S] cluster of O₂-tolerant [NiFe] hydrogenases. Proceedings of the National Academy of Sciences of the United States of America 2013, 110, E2539.

Izsák, R.; Neese, F. Speeding up spin-component-scaled third-order pertubation theory with the chain of spheres approximation: the COSX-SCS-MP3 method. Molecular Physics 2013, 111, 1190–1195.

Zadrozny, J. M.; Xiao, D. J.; Atanasov, M.; Long, G. J.; Grandjean, F.; Neese, F.; Long, J. R. Magnetic blocking in a linear iron(I) complex. Nature Chemistry 2013, 5, 577–581.

Schweinfurth, D.; Krzystek, J.; Schapiro, I.; Demeshko, S.; Klein, J.; Telser, J.; Ozarowski, A.; Su, C.-Y.; Meyer, F.; Atanasov, M.; Neese, F.; Sarkar, B. Electronic Structures of Octahedral Ni(II) Complexes with “Click” Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study. Inorganic Chemistry 2013, 52, 6880–6892.

Ye, S.; Geng, C.; Shaik, S.; Neese, F. Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C–H bond activation by non-heme iron(IV)–oxo cores. Physical Chemistry Chemical Physics 2013, 15, 8017–8030.

Roemelt, M.; Maganas, D.; DeBeer, S.; Neese, F. A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy. The Journal of Chemical Physics 2013, 138, 204101.

Manganas, D.; Roemelt, M.; Hävecker, M.; Trunschke, A.; Knop-Gericke, A.; Schlögl, R.; Neese, F. First principles calculations of the structure and V L-edge X-ray absorption spectra of V₂O₅ using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches. Physical Chemistry Chemical Physics 2013, 15, 7260–7276.

Krewald, V.; Neese, F.; Pantazis, D. A. On the Magnetic and Spectroscopic Properties of High-Valent Mn₃CaO₄ Cubanes as Structural Units of Natural and Artificial Water-Oxidizing Catalysts. Journal of the American Chemical Society 2013, 135, 5726–5739.

Roemelt, M.; Neese, F. Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function. The Journal of Physical Chemistry A 2013, 117, 3069–3083.

Danovich, D.; Shaik, S.; Neese, F.; Echeverría, J.; Aullón, G.; Alvarez, S. Understanding the Nature of the CH···HC Interactions in Alkanes. Journal of Chemical Theory and Computation 2013, 9, 1977–1991.

Xue, G.; Geng, C.; Ye, S.; Fiedler, A. T.; Neese, F.; Que Jr., L. Hydrogen-Bonding Effects on the Reactivity of [X–Fe^III–O–Fe^IV═O] (X = OH, F) Complexes toward C–H Bond Cleavage. Inorganic Chemistry 2013, 52, 3976–3984.

Ganyushin, D.; Neese, F. A fully variational spin-orbit coupled complete active space self-consistent field approach: Application to electron paramagnetic resonance g-tensors. The Journal of Chemical Physics 2013, 138, 104113.

Sandhoefer, B.; Kossmann, S.; Neese, F. Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller–Plesset perturbation theory and the second-order Douglas–Kroll–Hess transformation. The Journal of Chemical Physics 2013, 138, 104102.