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We report on the first successful high-resolution spectroscopic studies on isolated para-coumaric acid, the chromophore of the photoactive yellow protein which has become a model system for studying biological light induced signal transduction. Employing v ...
Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
In high-resolution resonant inelastic x-ray scattering at the Ti L edge of the charge-density-wave system 1T-TiSe2, we observe sharp low energy loss peaks from electron-hole pair excitations developing at low temperature. These excitations are strongly dis ...
At the surface of a solid, quantum mechanics allows the existence of two-dimensional Bloch waves as solutions of the Schrödinger equation. These "surface" states are interesting both for fundamental and practical reasons, and have been extensively explored ...
Inelastic x-ray scattering is used to investigate charge-density wave (CDW) formation and the low-energy lattice dynamics of the underdoped high-temperature superconductor ortho-II YBa2Cu3O6.54. We find that, for a temperature similar to 1/3 of the CDW ons ...
We present optical absorption spectra in the UV-visible range (1.5 eV < E < 6 eV) for mass selected neutral gold clusters Au-n (n = 1-5 and 7-9) embedded in solid Ne at 7 K. The experimental spectra are compared with time-dependent density functional calcu ...
We present a detailed study of optical absorption spectra of finite-size structures, using a method based on time-dependent density-functional theory (TDDFT), which involves a self-consistent field for the propagation of the Kohn-Sham wavefunctions in real ...
The experimental electron density obtained from a multipole refinement of the synchrotron X-ray data for the title complex, together with theoretical ab initio calculations of the electron density at the molecular geometry obtained from neutron diffraction ...
We have investigated the influence of potassium intercalation on the formation of the charge-density wave (CDW) instability in 2H-TaSe2 by means of electron energy-loss spectroscopy and density functional theory. Our observations are consistent with a fill ...
