Publications of F. Neese
All genres
Journal Article (630)
2015
Journal Article
Kochem, A.; Bill, E.; Neese, F.; van Gastel, M. Mössbauer and Computational Investigation of a Functional [NiFe] Hydrogenase Model Complex. Chemical Communications 2015, 51, 2099–2102.
Journal Article
Barilone, J. L.; Neese, F.; van Gastel, M. Finding the Reactive Electron in Paramagnetic Systems: A Critical Evaluation of Accuracies for EPR Spectroscopy and Density Functional Theory Using 1,3,5-Triphenyl Verdazyl Radical as a Testcase. Applied Magnetic Resonance 2015, 46, 117–139.
Journal Article
Koßmann, S.; Neese, F.; ; Hydrogen Bond Network between Amino Acid Radical Intermediates on the Proton-Coupled Electron Transfer Pathway of E. Coli α2 Ribonucleotide Reductase. Journal of the American Chemical Society 2015, 137, 289–298.
; ;
Journal Article
Bjornsson, R.; Delgado-Jaime, M. U.; Lima, F. A.; ; ; Weyhermüller, T.; ; Neese, F.; DeBeer, S. Molybdenum L‐Edge XAS Spectra of MoFe Nitrogenase. Zeitschrift für anorganische und allgemeine Chemie 2015, 641, 65–71.
2014
Journal Article
Retegan, M.; Neese, F.; ; The Iron–Sulfur Core in Rieske Proteins is not Symmetric. Journal of Biological Inorganic Chemistry 2014, 19, 1287–1293.
; ;
Journal Article
Atanasov, M.; ; ; Bill, E.; Neese, F.; ; A Well-Defined Terminal Vanadium(III) Oxo Complex. Inorganic Chemistry 2014, 53, 11388–11395.
; ;
Journal Article
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.
Journal Article
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.
Journal Article
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.
; ; ;
Journal Article
Sivalingam, K.; Neese, F.; Low-Energy Spectrum of Iron–Sulfur Clusters Directly from Many-Particle Quantum Mechanics. Nature Chemistry 2014, 6, 927–933.
;
Journal Article
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.
Journal Article
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.
;
Journal Article
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.
Journal Article
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.
; ; ; ; ;
Journal Article
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.
Journal Article
Pantazis, D. A.; Neese, F. All‐Electron Basis Sets for Heavy Elements. Wiley Interdisciplinary Reviews: Computational Molecular Science 2014, 4, 363–374.
Journal Article
Neese, F.; Geminal-Spanning Orbitals Make Explicitly Correlated Reduced-Scaling Coupled-Cluster Methods Robust, Yet Simple. The Journal of Chemical Physics 2014, 141, 054106.
;
Journal Article
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.