activity
20092025
most citedDensity Functional Theory Calculations for Spin Crossover Complexes

111 citations · 319 across the 15 of their papers we have counts for

collaborators

15 papers

cond-mat.mtrl-sci2025

Impact of Cooperativity on the Spatial and Temporal Evolution of the Light-induced Spin-State Switching of the Fe(phen)(SCN) Spin-Crossover Complex

Chetana Badala Viswanatha, Johannes Stöckl, Benito Arnoldi +7

Spin crossover (SCO) complexes are highly flexible bistable molecular switches with two distinct spin states that can be switched into each other by external stimuli such as temper…

physics.chem-ph2012★ 10 cited

High-spin low-spin transition

H. Grünsteudel, H. Paulsen, H. Winkler +2

Temperature dependent nuclear inelastic-scattering (NIS) of synchrotron radiation was applied to investigate both spin states of the spin-crossover complex [Fe(tpa)(NCS)(2)] (tpa =…

physics.chem-ph2012★ 7 cited

Interpretation of Mössbauer spectra in the energy and time domain with neural networks

H. Paulsen, R. Linder, F. Wagner +3

An artificial neural network for extracting reasonable and fast estimates of hyperfine parameters from Mössbauer spectra in the energy or time domain is outlined. First promising r…

physics.chem-ph2012★ 7 cited

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…

physics.chem-ph2012★ 7 cited

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…

physics.chem-ph2012★ 1 cited

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…