Publications of F. Neese
All genres
Journal Article (632)
2009
Journal Article
11, 015001 (2009)
Optical absorption and emission properties of rubrene: insight from a combined experimental and theoretical study. New Journal of Physics
Journal Article
18 (4), pp. 10 - 14 (2009)
Density Functional Theory and EPR Spectroscopy: A Guided Tour. EPR News Letter 2008
Journal Article
112 (50), pp. 12904 - 12910 (2008)
Multireference Ab Initio Quantum Mechanics/Molecular Mechanics Study on Intermediates in the Catalytic Cycle of Cytochrome P450cam. The Journal of Physical Chemistry A
Journal Article
112 (50), pp. 12936 - 12943 (2008)
Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A
Journal Article
112 (50), pp. 12975 - 12979 (2008)
Ab Initio Study of Intriguing Coordination Complexes: A Metal Field Theory Picture. The Journal of Physical Chemistry A
Journal Article
14 (34), pp. 10839 - 10851 (2008)
The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study. Chemistry – A European Journal
Journal Article
4 (9), pp. 1449 - 1459 (2008)
Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory. Journal of Chemical Theory and Computation
Journal Article
10 (30), pp. 4361 - 4374 (2008)
Electronic structure and spectroscopy of “superoxidized” iron centers in model systems: theoretical and experimental trends. Physical Chemistry Chemical Physics
Journal Article
112 (34), pp. 7976 - 7983 (2008)
Ab Initio and Coupled-Perturbed Density Functional Theory Estimation of Zero-Field Splittings in MnII Transition Metal Complexes. The Journal of Physical Chemistry A
Journal Article
14 (21), pp. 6498 - 6509 (2008)
Definition of Magneto‐Structural Correlations for the MnII Ion. Chemistry – A European Journal
Journal Article
4 (6), pp. 908 - 919 (2008)
All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms. Journal of Chemical Theory and Computation
Journal Article
130 (13), pp. 4396 - 4403 (2008)
2,3,5,6-Tetrafluorophenylnitren-4-yl: Electron Paramagnetic Resonance Spectroscopic Characterization of a Quartet-Ground-State Nitreno Radical. Journal of the American Chemical Society
Journal Article
363 (1494), pp. 1167 - 1177 (2008)
Focusing the view on nature's water-splitting catalyst. Philosophical Transactions of the Royal Society of London, Series B: Biological Sciences
Journal Article
128 (11), 114117 (2008)
First-principles calculations of magnetic circular dichroism spectra. The Journal of Chemical Physics
Journal Article
361 (4), pp. 965 - 972 (2008)
Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra. Inorganica Chimica Acta
Journal Article
343 (2-3), pp. 217 - 230 (2008)
A comparative study of single reference correlation methods of the coupled-pair type. Chemical Physics
Journal Article
47 (2), pp. 439 - 447 (2008)
Spectroscopic and Theoretical Study of a Mononuclear Manganese(III) Complex Exhibiting a Tetragonally Compressed Geometry. Inorganic Chemistry
Journal Article
47 (1), pp. 134 - 142 (2008)
A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds. Inorganic Chemistry 2007
Journal Article
101 (11-12), pp. 1859 - 1864 (2007)
Insights into the nature of the hydrogen bonding of ·Tyr272 in apo-galactose oxidase. Journal of Inorganic Biochemistry
Journal Article
105 (19-22), pp. 2507 - 2514 (2007)
Analytic derivative calculation of electronic g-tensors based on multireference configuration interaction wavefunctions. Molecular Physics