Loading publications…
The last 5 uploaded publications
Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands
Kallol Ray, Taras Petrenko, Karl Wieghardt, Frank Neese (2007). Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligands. Dalton Transactions, pp. 1552-1552, DOI: 10.1039/b700096k.
Article174 days agoPrediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory
Serena DeBeer, Taras Petrenko, Frank Neese (2008). Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory. The Journal of Physical Chemistry A, 112(50), pp. 12936-12943, DOI: 10.1021/jp803174m.
Article174 days agoProbing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy
Nicole Lee, Taras Petrenko, Uwe Bergmann, Frank Neese, Serena DeBeer (2010). Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy. Journal of the American Chemical Society, 132(28), pp. 9715-9727, DOI: 10.1021/ja101281e.
Article169 days agoAdvanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
Frank Neese, Taras Petrenko, Dmitry Ganyushin, Gottfried Olbrich (2006). Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities. Coordination Chemistry Reviews, 251(3-4), pp. 288-327, DOI: 10.1016/j.ccr.2006.05.019.
Article169 days agoAnalysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy
Taras Petrenko, Frank Neese (2007). Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy. The Journal of Chemical Physics, 127(16), DOI: 10.1063/1.2770706.
Article169 days ago