Journal Article (70)
2010
Journal Article
132 (11), pp. 3646 - 3647 (2010)
The Unusual Electronic Structure of Dinitrosyl Iron Complexes. Journal of the American Chemical Society
Journal Article
49 (3), pp. 772 - 774 (2010)
Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory. Inorganic Chemistry
Journal Article
49 (3), pp. 977 - 988 (2010)
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 2009
Journal Article
2009 (30), pp. 6021 - 6036 (2009)
Multireference ab initio studies of zero-field splitting and magnetic circular dichroism spectra of tetrahedral Co(II) complexes. Dalton Transactions
Journal Article
48 (3), pp. 784 - 785 (2009)
Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals. Inorganic Chemistry
Journal Article
13 (1), pp. 89 - 98 (2009)
Quantum chemical studies of C–H activation reactions by high-valent nonheme iron centers. Current Opinion in Chemical Biology 2008
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 2007
Journal Article
129 (19), pp. 6168 - 6179 (2007)
Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from Escherichia coli and Its His99Ala Ligand Variant. Journal of the American Chemical Society
Journal Article
11 (2), pp. 134 - 141 (2007)
Theoretical bioinorganic chemistry: the electronic structure makes a difference. Current Opinion in Chemical Biology 2006
Journal Article
19 (2), pp. 77 - 86 (2006)
Spectroscopic and quantum chemical studies on the electronic structures of transition-metal complexes with coordinated radicals. Chemtracts Book Chapter (2)
2012
Book Chapter
Schlögl, R.). Walter De Gruyter, Berlin (2012)
4.5 Challenges in Molecular Energy Research. In: Chemical Energy Storage (Ed. 2011
Book Chapter
Theoretical Spectroscopies of Iron-Containing Enzymes and Biomimetics. In: Iron-Containing Enzymes: Versatile Catalysts of Hydroxylation Reactions in Nature, pp. 119 - 147 (Ed. de Visser, S. P.). The Royal Society of Chemistry, London (2011)