Publikationen von Frank Neese
Alle Typen
Zeitschriftenartikel (623)
2012
Zeitschriftenartikel
Maganas, D.; ; ; ; ; ; ; Neese, F.; Investigating Magnetostructural Correlations in the Pseudooctahedral trans-[NiII{(OPPh2)(EPPh2)N}2(sol)2] Complexes (E = S, Se; sol = DMF, THF) by Magnetometry, HFEPR, and ab Initio Quantum Chemistry. Inorganic Chemistry 2012, 51, 7218–7231.
Zeitschriftenartikel
Shi, L.; Cangönül, A.; van Gastel, M.; Neese, F.; An Unusal Case of Facile Non‐Degenerate P-C Bond Making and Breaking. Chemistry – An Asian Journal 2012, 7, 1708–1712.
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Zeitschriftenartikel
Neese, F. Reductive activation of the heme iron–nitrosyl intermediate in the reaction mechanism of cytochrome c nitrite reductase: a theoretical study. Journal of Biological Inorganic Chemistry 2012, 17, 741–760.
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Zeitschriftenartikel
Neese, F.; Magnetic Circular Dichroism Spectrum of the Molybdenum(V) Complex [Mo(O)Cl3dppe]: C-Term Signs and Intensities for Multideterminant Excited Doublet States. Inorganic Chemistry 2012, 51, 5748–5763.
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Zeitschriftenartikel
Ye, S.; Riplinger, C.; Hansen, A.; ; ; Neese, F. Electronic Structure Analysis of the Oxygen‐Activation Mechanism by FeII‐ and α‐Ketoglutarate (αKG)‐Dependent Dioxygenases. Chemistry – A European Journal 2012, 18, 6555–6567.
Zeitschriftenartikel
Liakos, D. G.; Neese, F. Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods. The Journal of Physical Chemistry A 2012, 116, 4801–4816.
Zeitschriftenartikel
DeBeer, S.; ; ; Neese, F.; Outer-Sphere Contributions to the Electronic Structure of Type Zero Copper Proteins. Journal of the American Chemical Society 2012, 134, 8241–8253.
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Zeitschriftenartikel
Neese, F.; Ultrafast primary processes of an iron-(III) azido complex in solution induced with 266 nm light. Physical Chemistry Chemical Physics 2012, 14, 6165–6172.
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Neese, F.; Synthesis, Chiral Resolution, and Absolute Configuration of Functionalized Tröger’s Base Derivatives: Part II. ChemPlusChem 2012, 77, 396–403.
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Zeitschriftenartikel
Hansen, A.; Neese, F.; Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems. The Journal of Chemical Physics 2012, 136, 064101.
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Zeitschriftenartikel
Neese, F. Detailed QM/MM study of the Electron Paramagnetic Resonance Parameters of Nitrosyl Myoglobin. Journal of Chemical Theory and Computation 2012, 8, 563–574.
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Zeitschriftenartikel
Neese, F. The ORCA program system. Wiley Interdisciplinary Reviews: Computational Molecular Science 2012, 2, 73–78.
Zeitschriftenartikel
Roemelt, M.; Beckwith, M. A.; ; ; Neese, F.; DeBeer, S. Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds. Inorganic Chemistry 2012, 51, 680–687.
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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