Publications

Ames, W.; Pantazis, D. A.; Krewald, V.; Cox, N.; Messinger, J.; Lubitz, W.; Neese, F. Theoretical Evaluation of Structural Models of the S₂ State in the Oxygen Evolving Complex of Photosystem II: Protonation States and Magnetic Interactions. Journal of the American Chemical Society 2011, 133, 19743–19757.

Riplinger, C.; Neese, F. The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study. ChemPhysChem 2011, 12, 3192–3203.

Hansen, A.; Liakos, D. G.; Neese, F. Efficient and Accurate Local Single Reference Correlation Methods for High-Spin Open-Shell Molecules Using Pair Natural Orbitals. The Journal of Chemical Physics 2011, 135, 214102.

Surawatanawong, P.; Sproules, S.; Neese, F.; Wieghardt, K. Electronic Structures and Spectroscopy of the Electron Transfer Series [Fe(NO)L₂]^z (z = 1+, 0, 1–, 2–,3–; L = Dithiolene). Inorganic Chemistry 2011, 50, 12064–12074.

Lancaster, K. M.; Roemelt, M.; Ettenhuber, P.; Hu, Y.; Ribbe, M. W.; Neese, F.; Bergmann, U.; DeBeer, S. X-Ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor. Science 2011, 334, 974–977.

Chandrasekaran, P.; Stieber, S. C. E.; Collins, T. J.; Que, Jr., L.; Neese, F.; DeBeer, S. Prediction of High-Valent Iron K-Edge Absorption Spectra by Time-Dependent Density Functional Theory. Dalton Transactions 2011, 40, 11070–11079.

Antony, J.; Grimme, S.; Liakos, D. G.; Neese, F. Protein–Ligand Interaction Energies with Dispersion Corrected Density Functional Theory and High-Level Wave Function Based Methods. The Journal of Physical Chemistry A 2011, 115, 11210–11220.

Gennari, M.; Retegan, M.; DeBeer, S.; Pécaut, J.; Neese, F.; Collomb, M.-N.; Duboc, C. Experimental and Computational Investigation of Thiolate Alkylation in Ni^II and Zn^II Complexes: Role of the Metal on the Sulfur Nucleophilicity. Inorganic Chemistry 2011, 50, 10047–10055.

Izsák, R.; Neese, F. An Overlap Fitted Chain of Spheres Exchange Method. The Journal of Chemical Physics 2011, 135, 144105.

Rota, J.-B.; Knecht, S.; Fleig, T.; Ganyushin, D.; Saue, T.; Neese, F.; Bolvin, H. Zero Field Splitting of the Chalcogen Diatomics Using Relativistic Correlated Wave-Function Methods. The Journal of Chemical Physics 2011, 135, 114106.

Maganas, D.; Sottini, S.; Kyritsis, P.; Groenen, E. J. J.; Neese, F. Theoretical Analysis of the Spin Hamiltonian Parameters in Co^(II)S₄ Complexes, Using Density Functional Theory and Correlated Ab Initio Methods. Inorganic Chemistry 2011, 50, 8741–8754.

Beckwith, M. A.; Roemelt, M.; Collomb, M.-N.; DuBoc, C.; Weng, T.-C.; Bergmann, U.; Glatzel, P.; Neese, F.; DeBeer, S. Manganese Kβ X-Ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions. Inorganic Chemistry 2011, 50, 8397–8409.

Cox, N.; Ames, W.; Epel, B.; Kulik, L. V.; Rapatskiy, L.; Neese, F.; Messinger, J.; Wieghardt, K.; Lubitz, W. Electronic Structure of a Weakly Antiferromagnetically Coupled Mn^IIMn^III Model Relevant to Manganese Proteins: A Combined EPR, ⁵⁵Mn-ENDOR, and DFT Study. Inorganic Chemistry 2011, 50, 8238–8251.

Kollmar, C.; Neese, F. An Orbital-Invariant and Strictly Size Extensive Post-Hartree-Fock Correlation Functional. The Journal of Chemical Physics 2011, 135, 084102.

Atanasov, M.; Ganyushin, D.; Pantazis, D. A.; Sivalingam, K.; Neese, F. Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes. Inorganic Chemistry 2011, 50, 7460–7477.

Kollmar, C.; Neese, F. The Relationship between Double Excitation Amplitudes and Z Vector Components in some Post-Hartree-Fock Correlation Methods. The Journal of Chemical Physics 2011, 135, 064103.

Neese, F.; Liakos, D. G.; Ye, S. Correlated Wavefunction Methods in Bioinorganic Chemistry. Journal of Biological Inorganic Chemistry 2011, 16, 821–829.

Maurice, R.; Sivalingam, K.; Ganyushin, D.; Guihéry, N.; de Graaf, C.; Neese, F. Theoretical Determination of the Zero-Field Splitting in Copper Acetate Monohydrate. Inorganic Chemistry 2011, 50, 6229–6236.

Su, J.-H.; Cox, N.; Ames, W.; Pantazis, D. A.; Rapatskiy, L.; Lohmiller, T.; Kulik, L. V.; Dorlet, P.; Rutherford, A. W.; Neese, F.; Boussac, A.; Lubitz, W.; Messinger, J. The Electronic Structures of the S₂ States of the Oxygen-Evolving Complexes of Photosystem II in Plants and Cyanobacteria in the Presence and Absence of Methanol. Biochimica et Biophysica Acta, Bioenergetics 2011, 1807, 829–840.

Gennari, M.; Pécaut, J.; DeBeer, S.; Neese, F.; Collomb, M.-N.; Duboc, C. A Fully Delocalized Mixed‐Valence Bis‐μ(Thiolato) Dicopper Complex: A Structural and Functional Model of the Biological Cu_A Center. Angewandte Chemie International Edition 2011, 50, 5662–5666.