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.

Kampa, M.; Pandelia, M.-E.; Lubitz, W.; van Gastel, M.; Neese, F. A Metal–Metal Bond in the Light-Induced State of [NiFe] Hydrogenases with Relevance to Hydrogen Evolution. Journal of the American Chemical Society 2013, 135, 3915–3925.

Riplinger, C.; Neese, F. An Efficient and Near Linear Scaling Pair Natural Orbital Based Local Coupled Cluster Method. The Journal of Chemical Physics 2013, 138, 034106.

Gallo, E.; Bonino, F.; Swarbrick, J. C.; Petrenko, T.; Piovano, A.; Bordiga, S.; Gianolio, D.; Groppo, E.; Neese, F.; Lamberti, C.; Glatzel, P. Preference Towards Five‐Coordination in Ti Silicalite‐1 Upon Molecular Adsorption. ChemPhysChem 2013, 14, 79–83.

Pandelia, M.-E.; Bykov, D.; Izsak, R.; Infossi, P.; Giudici-Orticoni, M.-T.; Bill, E.; Neese, F.; Lubitz, W. Electronic Structure of the Unique [4Fe-3S] Cluster in O₂-Tolerant Hydrogenases Characterized by ⁵⁷Fe Mössbauer and EPR Spectroscopy. Proceedings of the National Academy of Sciences of the United States of America 2013, 110, 483–488.

Retegan, M.; Collomb, M.-N.; Neese, F.; Duboc, C. A Combined High-Field EPR and Quantum Chemical Study on a Weakly Ferromagnetically Coupled Dinuclear Mn(III) Complex. A Complete Analysis of the EPR Spectrum Beyond the Strong Coupling Limit. Physical Chemistry Chemical Physics 2013, 15, 223–234.

Atanasov, M.; Surawatanawong, P.; Wieghardt, K.; Neese, F. A Theoretical Study of Zero-Field Splitting in Fe(IV)S₆ (S = 1) and Fe(III)S₆ (S = 1/2) Core Complexes, [Fe^IV(Et₂Dtc)_3−n(Mnt)_n]⁽ⁿ⁻¹⁾⁻ and [Fe^III(Et₂Dtc)_3−n(Mnt)_n]ⁿ⁻ (n = 0, 1, 2, 3): The Origin of the Magnetic Anisotropy. Coordination Chemistry Reviews 2013, 257, 27–41.

Atanasov, M.; Zadrozny, J. M.; Long, J. R.; Neese, F. A Theoretical Analysis of Chemical Bonding, Vibronic Coupling, and Magnetic Anisotropy in Linear Iron(II) Complexes with Single-Molecule Magnet Behavior. Chemical Science 2013, 4, 139–156.

Zadrozny, J. M.; Atanasov, M.; Bryan, A. M.; Lin, C.-Y.; Rekken, B. D.; Power, P. P.; Neese, F.; Long, J. R. Slow Magnetization Dynamics in a Series of Two-Coordinate Iron(II) Complexes. Chemical Science 2013, 4, 125–138.

Neese, F. Introduction to Ligand Field Theory. In Practical Approaches to Biological Inorganic Chemistry; Crichton, R. R., Louro, R. O., Eds.; Crichton, R. R., Louro, R. O., Series Eds.; Elsevier: Amsterdam, 2013; pp 23–51.