69 citations · 165 across the 12 of their papers we have counts for
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Pressure-induced changes of the vibrational modes of spin-crossover complexes studied by nuclear resonance scattering of synchrotron radiation
A. X. Trautwein, H. Paulsen, H. Winkler +6
Nuclear inelastic scattering (NIS) spectra were recorded for the spin-crossover complexes STP and ETP (STP = [Fe(1,1,1-trisf[N-(2-pyridylmethyl)-N-methylamino]methylg- ethane)](ClO…
DFT Calculations as a Tool to Analyse Quadrupole Splittings of Spin Crossover Fe(II) complexes
Juliusz Adam Wolny, Hauke Paulsen, Heiner Winkler +2
Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes. Experimental and calculated values are in reaso…
Tin-DNA Complexes Investigated by Nuclear Inelastic Scattering of Synchrotron Radiation
Giampaolo Barone, Lars H. Böttger, Juliusz Adam Wolny +5
Nuclear inelastic scattering (NIS) of synchrotron radiation has been used to investigate the dynamics of tin ions chelated by DNA. Theoretical NIS spectra have been simulated with…
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…
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…
Importance of correlation effects in hcp iron revealed by a pressure-induced electronic topological transition
K. Glazyrin, L. V. Pourovskii, L. Dubrovinsky +17
We discover that hcp phases of Fe and Fe0.9Ni0.1 undergo an electronic topological transition at pressures of about 40 GPa. This topological change of the Fermi surface manifests i…