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.

Weber, K.; Krämer, T.; Shafaat, H. S.; Weyhermüller, T.; Bill, E.; van Gastel, M.; Neese, F.; Lubitz, W. A Functional [NiFe]-Hydrogenase Model Compound That Undergoes Biologically Relevant Reversible Thiolate Protonation. Journal of the American Chemical Society 2012, 134, 20745–20755.

Petrenko, T.; Neese, F. Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model. The Journal of Chemical Physics 2012, 137, 234107.

Dugan, T. R.; Bill, E.; MacLeod, K. C.; Christian, G. J.; Cowley, R. E.; Brennessel, W. W.; Ye, S.; Neese, F.; Holland, P. L. Reversible C–C Bond Formation between Redox-Active Pyridine Ligands in Iron Complexes. Journal of the American Chemical Society 2012, 134, 20352–20364.

McLaughlin, M. P.; Retegan, M.; Bill, E.; Payne, T. M.; Shafaat, H. S.; Peña, S.; Sudhamsu, J.; Ensign, A. A.; Crane, B. R.; Neese, F.; Holland, P. L. Azurin as a Protein Scaffold for a Low-coordinate Nonheme Iron Site with a Small-molecule Binding Pocket. Journal of the American Chemical Society 2012, 134, 19746–19757.

Kampa, M.; Lubitz, W.; van Gastel, M.; Neese, F. Computational study of the electronic structure and magnetic properties of the Ni–C state in [NiFe] hydrogenases including the second coordination sphere. Journal of Biological Inorganic Chemistry 2012, 17, 1269–1281.

Atanasov, M.; Comba, P.; Helmle, S.; Müller, D.; Neese, F. Zero-Field Splitting in a Series of Structurally Related Mononuclear Ni^II–Bispidine Complexes. Inorganic Chemistry 2012, 51, 12324–12335.

Shafaat, H. S.; Weber, K.; Petrenko, T.; Neese, F.; Lubitz, W. Key Hydride Vibrational Modes in [NiFe] Hydrogenase Model Compounds Studied by Resonance Raman Spectroscopy and Density Functional Calculations. Inorganic Chemistry 2012, 51, 11787–11797.

Pantazis, D. A.; Neese, F. All-electron scalar relativistic basis sets for the 6p elements. Theoretical Chemistry Accounts 2012, 131, 1292.

Argirević, T.; Riplinger, C.; Stubbe, J. A.; Neese, F.; Bennati, M. ENDOR Spectroscopy and DFT Calculations: Evidence for the Hydrogen-Bond Network Within α2 in the PCET of E. coli Ribonucleotide Reductase. Journal of the American Chemical Society 2012, 134, 17661–17670.

Rapatskiy, L.; Cox, N.; Savitsky, A.; Ames, W. M.; Sander, J.; Nowaczyk, M. M.; Rögner, M.; Boussac, A.; Neese, F.; Messinger, J.; Lubitz, W. Detection of the Water-Binding Sites of the Oxygen-Evolving Complex of Photosystem II Using W-Band ¹⁷O Electron–Electron Double Resonance-Detected NMR Spectroscopy. Journal of the American Chemical Society 2012, 134, 16619–16634.

Pantazis, D. A.; Ames, W.; Cox, N.; Lubitz, W.; Neese, F. Two Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen‐Evolving Complex of Photosystem II in the S₂ State. Angewandte Chemie International Edition 2012, 51, 9935–9940.

Sandhoefer, B.; Neese, F. One-electron contributions to the g-tensor for second-order Douglas–Kroll–Hess theory. The Journal of Chemical Physics 2012, 137, 094102.