Journal Article (29)
2010
Journal Article
Neese, F.; 3,4,5,6‐Tetrafluorophenylnitren‐2‐Yl: A Ground‐State Quartet Triradical. Chemistry – A European Journal 2010, 16, 4496–4506.
; ; ;
Journal Article
Neese, F. The Resolution of the Identity Approximation for Calculations of Spin-Spin Contribution to Zero-Field Splitting Parameters. The Journal of Chemical Physics 2010, 132, 144111.
; ; ; ;
Journal Article
Neese, F. Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-Ray Absorption Spectra. Inorganic Chemistry 2010, 49, 1849–1853.
;
Journal Article
Ye, S.; Neese, F.; ; ; ; ; ; ; ; ; ; ; Family of V(III)-Tristhiolato Complexes Relevant to Functional Models of Vanadium Nitrogenase: Synthesis and Electronic Structure Investigations by Means of High-Frequency and -Field Electron Paramagnetic Resonance Coupled to Quantum Chemical Computations. Inorganic Chemistry 2010, 49, 977–988.
Journal Article
Neese, F.; Spin Interaction in Octahedral Zinc Complexes of Mono- and Diradical Schiff and Mannich Bases. Inorganic Chemistry 2010, 49, 646–658.
; ; ;
Journal Article
Neese, F. Understanding the Zero-Field Splitting of Mononuclear Manganese(II) Complexes from Combined EPR Spectroscopy and Quantum Chemistry. Applied Magnetic Resonance 2010, 37, 229–245.
; ; Book Chapter (2)
2010
Book Chapter
Neese, F.; Calculation of Magnetic Tensor and EPR Spectra for Free Radicals in Different Environments. In Computational Spectroscopy: Methods, Experiments and Applications; , Ed.; , Series ed.; Wiley-VCH Verlag GmbH: Weinheim, 2010; pp 63–104.
;
Book Chapter
Neese, F.; ; ; ; ; Pantazis, D. A.; Roemelt, M.; ; Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties; , , Eds.; , , Series Eds.; Advances in Inorganic Chemistry; Elsevier: Amsterdam, 2010; Vol. 62, pp 301–349.