Publikationen
Zeitschriftenartikel (32)
2014
Zeitschriftenartikel
Retegan, M.; Neese, F.; ; The iron–sulfur core in Rieske proteins is not symmetric. Journal of Biological Inorganic Chemistry 2014, 19, 1287–1293.
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Zeitschriftenartikel
Atanasov, M.; ; ; Bill, E.; Neese, F.; ; A Well-Defined Terminal Vanadium(III) Oxo Complex. Inorganic Chemistry 2014, 53, 11388–11395.
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Zeitschriftenartikel
Retegan, M.; Cox, N.; Pantazis, D. A.; Neese, F. A First-Principles Approach to the Calculation of the on-Site Zero-Field Splitting in Polynuclear Transition Metal Complexes. Inorganic Chemistry 2014, 53, 11785–11793.
Zeitschriftenartikel
Kollmar, C.; Neese, F. The static response function in Kohn-Sham theory: An appropriate basis for its matrix representation in case of finite AO basis sets. The Journal of Chemical Physics 2014, 141, 134106.
Zeitschriftenartikel
Liakos, D. G.; Neese, F. On the Reaction Mechanism of the Complete Intermolecular O2 Transfer between Mononuclear Nickel and Manganese Complexes with Macrocyclic Ligands. Chemistry – A European Journal 2014, 20, 13296–13304.
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Zeitschriftenartikel
Sivalingam, K.; Neese, F.; Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics. Nature Chemistry 2014, 6, 927–933.
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Zeitschriftenartikel
Shafaat, H. S.; ; Pantazis, D. A.; ; ; ; ; ; Neese, F.; Lubitz, W.; ; Cox, N. Electronic Structural Flexibility of Heterobimetallic Mn/Fe Cofactors: R2lox and R2c Proteins. Journal of the American Chemical Society 2014, 136, 13399–13409.
Zeitschriftenartikel
Breidung, J.; Neese, F.; Thiel, W. Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO+. Journal of Chemical Theory and Computation 2014, 10, 3807–3820.
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Zeitschriftenartikel
Maganas, D.; ; ; ; DeBeer, S.; Schlögl, R.; Neese, F. Combined Experimental and Ab Initio Multireference Configuration Interaction Study of the Resonant Inelastic X-ray Scattering Spectrum of CO2. The Journal of Physical Chemistry C 2014, 118, 20163–20175.
Zeitschriftenartikel
Atanasov, M.; Neese, F.; ; Synthesis, Detailed Characterization, and Theoretical Understanding of Mononuclear Chromium(III)-Containing Polyoxotungstates [CrIII(HXVW7O28)2]13– (X = P, As) with Exceptionally Large Magnetic Anisotropy. Inorganic Chemistry 2014, 53, 9274–9283.
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Zeitschriftenartikel
Cox, N.; Retegan, M.; Neese, F.; Pantazis, D. A.; ; Lubitz, W. Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation. Science 2014, 345, 804–808.
Zeitschriftenartikel
Pantazis, D. A.; Neese, F. All‐electron basis sets for heavy elements. Wiley Interdisciplinary Reviews: Computational Molecular Science 2014, 4, 363–374.
Zeitschriftenartikel
Neese, F.; Geminal-spanning orbitals make explicitly correlated reduced-scaling coupled-cluster methods robust, yet simple. The Journal of Chemical Physics 2014, 141, 054106.
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Zeitschriftenartikel
Bjornsson, R.; Lima, F. A.; ; Weyhermüller, T.; ; Bill, E.; ; Neese, F.; DeBeer, S. Identification of a spin-coupled Mo(III) in the nitrogenase iron–molybdenum cofactor. Chemical Science 2014, 5, 3096–3103.
Zeitschriftenartikel
Song, J.; Klein, E. L.; Neese, F.; Ye, S. The Mechanism of Homogeneous CO2 Reduction by Ni(cyclam): Product Selectivity, Concerted Proton–Electron Transfer and C–O Bond Cleavage. Inorganic Chemistry 2014, 53, 7500–7507.
Zeitschriftenartikel
Sparta, M.; Neese, F. Chemical applications carried out by local pair natural orbital based coupled-cluster methods. Chemical Society Reviews 2014, 43, 5032–5041.
Zeitschriftenartikel
Schapiro, I.; Neese, F. SORCI for photochemical and thermal reaction paths: A benchmark study. Computational & Theoretical Chemistry 2014, 1040-1041, 84–98.
Zeitschriftenartikel
Maganas, D.; DeBeer, S.; Neese, F. Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-ray Absorption Study of TiO2 and CaF2 Solids. Inorganic Chemistry 2014, 53, 6374–6385.