111 citations · 241 across the 7 of their papers we have counts for
7 papers
Nuclear Resonance Vibrational Spectroscopy of Iron Sulfur Proteins
Alfred Xaver Trautwein, Patrick Wegner, Heiner Winkler +5
Nuclear inelastic scattering in conjunction with density functional theory (DFT) calculations has been applied for the identification of vibrational modes of the high-spin ferric a…
Dynamics of Metal Centers Monitored by Nuclear Inelastic Scattering
Hauke Paulsen, Patrick Wegner, Heiner Winkler +11
Nuclear inelastic scattering of synchrotron radiation has been used now since 10 years as a tool for vibrational spectroscopy. This method has turned out especially useful in case…
Density functional theory calculations and vibrational spectroscopy on iron spin-crossover compounds
J. A. Wolny, H. Paulsen, A. X. Trautwein +1
Iron complexes with a suitable ligand field undergo spin-crossover (SCO), which can be induced reversibly by temperature, pressure or even light. Therefore, these compounds are hig…
Mössbauer, nuclear inelastic scattering and density functional studies on the second metastable state of Na2[Fe(CN)5NO]2H2O
V. Rusanov, H. Paulsen, L. H. Böttger +6
The structure of the light-induced metastable state SII of Na2[Fe(CN)5NO]2H2O 14 was investigated by transmission Mössbauer spectroscopy (TMS) in the temperature range 15 be…
Density Functional Theory Calculations for Spin Crossover Complexes
Hauke Paulsen, Alfred Xaver Trautwein
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main feat…
Chemical Bonds and Spin State Splittings in Spin Crossover Complexes. A DFT and QTAIM Analysis
Hauke Paulsen, Juliusz Adam Wolny, Alfred Xaver Trautwein
Density functional theory (DFT) calculations have been performed for the high-spin (HS) and low-spin (LS) isomers of a series of iron(II) spin crossover complexes with nitrogen lig…