Publikationen von Frank Neese
Alle Typen
Zeitschriftenartikel (623)
2013
Zeitschriftenartikel
Retegan, M.; ; Neese, F.; A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit. Physical Chemistry Chemical Physics 2013, 15, 223–234.
Zeitschriftenartikel
Atanasov, M.; ; Wieghardt, K.; Neese, F. A theoretical study of zero-field splitting in Fe(IV)S6 (S = 1) and Fe(III)S6 (S = 1/2) core complexes, [FeIV(Et2dtc)3−n(mnt)n](n−1)− and [FeIII(Et2dtc)3−n(mnt)n]n− (n = 0, 1, 2, 3): The origin of the magnetic anisotropy. Coordination Chemistry Reviews 2013, 257, 27–41.
Zeitschriftenartikel
Atanasov, M.; ; ; Neese, F. A theoretical analysis of chemical bonding, vibronic coupling, and magnetic anisotropy in linear iron(II) complexes with single-molecule magnet behavior. Chemical Science 2013, 4, 139–156.
Zeitschriftenartikel
Atanasov, M.; ; ; ; ; Neese, F.; Slow magnetization dynamics in a series of two-coordinate iron(II) complexes. Chemical Science 2013, 4, 125–138.
; 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, 234107.
Zeitschriftenartikel
Retegan, M.; Bill, E.; ; Shafaat, H. S.; ; ; ; ; Neese, F.; 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.
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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.; ; ; ; 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, 1292.
Zeitschriftenartikel
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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Zeitschriftenartikel
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.
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, 094102.
Zeitschriftenartikel
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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Zeitschriftenartikel
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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