Publications of Frank Neese
All genres
Journal Article (631)
2012
Journal Article
Riplinger, C.; ; Neese, F.; 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.
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Journal Article
Rapatskiy, L.; Cox, N.; Savitsky, A.; Ames, W. M.; ; ; ; ; Neese, F.; ; 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.
Journal Article
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.
Journal Article
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.
Journal Article
Sivalingam, K.; Neese, F.; Metal-to-Metal Charge-Transfer Transitions: Reliable Excitation Energies from Ab Initio Calculations. Theoretical Chemistry Accounts 2012, 131, 1264.
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Römelt, M.; ; ; ; Neese, F.; Reactivity Studies on [Cp′MnX(Thf)]2: Manganese Amide and Polyhydride Synthesis. Chemical Science 2012, 3, 2972–2979.
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Journal Article
Shi, L.; ; van Gastel, M.; ; Neese, F.; Deoxygenation of Coordinated Oxaphosphiranes: A New Route to P=C Double‐Bond Systems. Chemistry – A European Journal 2012, 18, 9780–9783.
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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.
Journal Article
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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Journal Article
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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Journal Article
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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Journal Article
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.
Journal Article
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.
Journal Article
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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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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