Zeitschriftenartikel (607)
2012
Zeitschriftenartikel
Neese, F.; A Reduced (β‐Diketiminato)iron Complex with End‐On and Side‐On Nitriles: Strong Backbonding or Ligand Non‐Innocence? European Journal of Inorganic Chemistry 2012, 2012, 479–483.
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Zeitschriftenartikel
Izsák, R.; Hansen, A.; Neese, F. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term. Molecular Physics 2012, 110, 2413–2417.
Zeitschriftenartikel
Neese, F.; ; Control of electronic properties of triphenylene by substitution. Organic Electronics 2012, 13, 71–83.
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Zeitschriftenartikel
Pantazis, D. A.; ; ; ; 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.
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Zeitschriftenartikel
Riplinger, C.; Neese, F. The Reaction Mechanism of Cytochrome P450 NO Reductase: A Detailed Quantum Mechanics/Molecular Mechanics Study. ChemPhysChem 2011, 12, 3192–3203.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Roemelt, M.; ; ; ; Neese, F.; ; DeBeer, S. X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor. Science 2011, 334, 974–977.
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Zeitschriftenartikel
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.
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Zeitschriftenartikel
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.
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Zeitschriftenartikel
Neese, F.; ; Experimental and Computational Investigation of Thiolate Alkylation in NiII and ZnII Complexes: Role of the Metal on the Sulfur Nucleophilicity. Inorganic Chemistry 2011, 50, 10047–10055.
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Neese, F.; Zero field splitting of the chalcogen diatomics using relativistic correlated wave-function methods. The Journal of Chemical Physics 2011, 135, 114106.
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Zeitschriftenartikel
Maganas, D.; ; ; ; 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.
Zeitschriftenartikel
Beckwith, M. A.; Roemelt, M.; ; ; ; ; ; Neese, F.; DeBeer, S. Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions. Inorganic Chemistry 2011, 50, 8397–8409.
Zeitschriftenartikel
Cox, N.; Ames, W.; Epel, B.; ; Rapatskiy, L.; Neese, F.; ; Wieghardt, K.; Lubitz, W. Electronic Structure of a Weakly Antiferromagnetically Coupled MnIIMnIII Model Relevant to Manganese Proteins: A Combined EPR, 55Mn-ENDOR, and DFT Study. Inorganic Chemistry 2011, 50, 8238–8251.
Zeitschriftenartikel
Kollmar, C.; Neese, F. An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional. The Journal of Chemical Physics 2011, 135, 084102.
Zeitschriftenartikel
Atanasov, M.; ; 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.
Zeitschriftenartikel
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.