Natural and magnetic circular dichroism spectra of nucleosides: effect of the dynamics and environment

Electronic absorption, natural and magnetic circular dichroism spectra of several nucleosides are simulated to understand their dependence on molecular dynamics and environment, their sensitivity to nucleoside pairing and stacking in nucleic acids.

Investigation of Magnetic Circular Dichroism Spectra of Semiconductor Quantum Rods and Quantum Dot-in-Rods

Anisotropic quantum nanostructures have attracted a lot of attention due to their unique properties and a range of potential applications. Magnetic circular dichroism (MCD) spectra of semiconductor CdSe/ZnS Quantum Rods and CdSe/CdS Dot-in-Rods have been studied. Positions of four electronic transitions were determined by data fitting. MCD spectra were analyzed in the A and B terms, which characterize the splitting and mixing of states. Effective values of A and B terms were determined for each transition. A relatively high value of the B term is noted, which is most likely associated with the anisotropy of quantum rods.

Scientific instruments for soft X-ray photon-in/photon-out spectroscopy on the PAL-XFEL

An overview is given of the soft X-ray photon-in/photon-out instruments on the free-electron laser (FEL) beamline at the Pohang Accelerator Laboratory, and selected commissioning results are presented. The FEL beamline provides a photon energy of 270 to 1200 eV, with an energy bandwidth of 0.44%, an energy of 200 µJ per pulse and a pulse width of <50 fs (full width at half-maximum). The estimated total time resolution between optical laser and X-ray pulses is <100 fs. Instruments for X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) have been set up. X-ray magnetic circular dichroism spectra for a Co/Pt multilayer film and RIXS spectra for α-Fe2O3(100) have been obtained and the performance of the spectrometer has been evaluated.

Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions

Multiconfigurational restricted active space (RAS) self-consistent field (SCF) or configuration interaction (CI) approaches, augmented with a treatment of spin–orbit coupling by state interaction, were used to calculate the magnetic circular dichroism , , and/or for closed- and open-shell transition metal complexes.