Publikationen

Zeitschriftenartikel (35)

2012
Zeitschriftenartikel
Weber, K.; Krämer, T.; Shafaat, H. S.; Weyhermüller, T.; Bill, E.; van Gastel, M.; Neese, F.; Lubitz, W. A Functional [NiFe]-Hydrogenase Model Compound That Undergoes Biologically Relevant Reversible Thiolate Protonation. Journal of the American Chemical Society 2012, 134, 20745–20755.
Zeitschriftenartikel
Petrenko, T.; Neese, F. Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator model. The Journal of Chemical Physics 2012, 137.
Zeitschriftenartikel
Dugan, T. R.; Bill, E.; MacLeod, K. C.; Christian, G. J.; Cowley, R. E.; Brennessel, W. W.; Ye, S.; Neese, F.; Holland, P. L. Reversible C–C Bond Formation between Redox-Active Pyridine Ligands in Iron Complexes. Journal of the American Chemical Society 2012, 134, 20352–20364.
Zeitschriftenartikel
McLaughlin, M. P.; Retegan, M.; Bill, E.; Payne, T. M.; Shafaat, H. S.; Peña, S.; Sudhamsu, J.; Ensign, A. A.; Crane, B. R.; Neese, F.; Holland, P. L. Azurin as a Protein Scaffold for a Low-coordinate Nonheme Iron Site with a Small-molecule Binding Pocket. Journal of the American Chemical Society 2012, 134, 19746–19757.
Zeitschriftenartikel
Kampa, M.; Lubitz, W.; van Gastel, M.; Neese, F. Computational study of the electronic structure and magnetic properties of the Ni–C state in [NiFe] hydrogenases including the second coordination sphere. Journal of Biological Inorganic Chemistry 2012, 17, 1269–1281.
Zeitschriftenartikel
Atanasov, M.; Comba, P.; Helmle, S.; Müller, D.; Neese, F. Zero-Field Splitting in a Series of Structurally Related Mononuclear NiII–Bispidine Complexes. Inorganic Chemistry 2012, 51, 12324–12335.
Zeitschriftenartikel
Shafaat, H. S.; Weber, K.; Petrenko, T.; Neese, F.; Lubitz, W. Key Hydride Vibrational Modes in [NiFe] Hydrogenase Model Compounds Studied by Resonance Raman Spectroscopy and Density Functional Calculations. Inorganic Chemistry 2012, 51, 11787–11797.
Zeitschriftenartikel
Pantazis, D. A.; Neese, F. All-electron scalar relativistic basis sets for the 6p elements. Theoretical Chemistry Accounts 2012, 131.
Zeitschriftenartikel
Argirević, T.; Riplinger, C.; Stubbe, J. A.; Neese, F.; Bennati, M. 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.
Zeitschriftenartikel
Rapatskiy, L.; Cox, N.; Savitsky, A.; Ames, W. M.; Sander, J.; Nowaczyk, M. M.; Rögner, M.; Boussac, A.; Neese, F.; Messinger, J.; 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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Domingo, A.; Àngels Carvajal, M.; de Graaf, C.; Sivalingam, K.; Neese, F.; Angeli, C. Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations. Theoretical Chemistry Accounts 2012, 131.
Zeitschriftenartikel
Maekawa, M.; Römelt, M.; Daniliuc, C. G.; Jones, P. G.; White, P. S.; Neese, F.; Walter, M. D. Reactivity studies on [Cp′MnX(thf)]2: manganese amide and polyhydride synthesis. Chemical Science 2012, 3, 2972–2979.
Zeitschriftenartikel
Albrecht, C.; Shi, L.; Marinas Pérez, J.; van Gastel, M.; Schwieger, S.; Neese, F.; Streubel, R. Deoxygenation of Coordinated Oxaphosphiranes: A New Route to P=C Double‐Bond Systems. Chemistry – A European Journal 2012, 18, 9780–9783.
Zeitschriftenartikel
Ye, S.; Neese, F. How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero-Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand-Field Analysis. Journal of Chemical Theory and Computation 2012, 8, 2344–2351.
Zeitschriftenartikel
Maganas, D.; Krzystek, J.; Ferentinos, E.; Whyte, A. M.; Robertson, N.; Psycharis, V.; Terzis, A.; Neese, F.; Kyritsis, P. 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
Nesterov, V.; Özbolat-Schön, A.; Schnakenburg, G.; Shi, L.; Cangönül, A.; van Gastel, M.; Neese, F.; Streubel, R. An Unusal Case of Facile Non‐Degenerate P-C Bond Making and Breaking. Chemistry – An Asian Journal 2012, 7, 1708–1712.
Zeitschriftenartikel
Bykov, D.; 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.
Zeitschriftenartikel
Westphal, A.; Broda, H.; Kurz, P.; Neese, F.; Tuczek, 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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