In this Density Functional Theory study, it became apparent that astaxanthin (ASTA) may form metal ion complexes with metal cations such as Ca⁺², Cu⁺², Pb⁺², Zn⁺², Cd⁺² and Hg⁺². The presence of metal cations induces changes in the maximum absorption bands which are red shifted in all cases. Therefore, in the case of compounds where metal ions are interacting with ASTA, they are redder in color...

Incorporation of dibenzothiophene-S,S-dioxide units into conjugated fluorene oligomers changes the frontier orbital energy levels and presents an effective way to increase the electron affinity of these materials, which are highly fluorescent with bright blue emission in both solution and the solid state.

Detailed statistical rate calculations combined with electron capture theory and kinetic modeling for the electron attachment to SF(6) and detachment from SF(6)(-) [Troe et al., J. Chem. Phys. 127, 244303 (2007)] are used to test thermionic electron emission models. A new method to calculate the specific detachment rate constants k(det)(E) and the electron energy distributions f(E,epsilon) as f...

The energy-dependent uptake of calcium by inverted membrane vesicles of Escherichia coli was investigated. Methods for preparation and storage of the vesicles were devised to allow for the maximal activity and stability of the calcium transport system. The pH and temperature optima for the reaction were observed to occur at pH 8.0 AND 30 DEGREES, RESPECTIVELY. The eft was found that the extent ...

Background: Understanding of the incident electron energy and angular distributions from clinical electron accelerators (linacs) is important for dosimetry and treatment planning. The most important goals of this study were to evaluate the energy fluence and angular distributions of electron beams from a Neptun 10PC linac using the Monte Carlo (MC) code. Materials and Methods: The lina...

A semiempirical molecular-orbital method (CAChe) was applied to delineate the relationship between the cytotoxicity (evaluated by 50% cytotoxic concentration, CC50) of 11 3-formylchromone derivatives and 15 chemical parameters (descriptors). The most stable conformation of all these compounds was exhibited by the planar structure. Compounds [2], [3], [4] and [9] had additionally protruding bran...

We investigate the accuracy of first-principles many-body theories at the nanoscale by comparing the low-energy excitations of the carbon fullerenes C(20), C(24), C(50), C(60), C(70), and C(80) with experiment. Properties are calculated via the GW-Bethe-Salpeter equation and diffusion quantum Monte Carlo methods. We critically compare these theories and assess their accuracy against available p...

Density functional theory calculations were carried out to investigate the electronic structures of representative ambipolar hosts for blue electroluminescence, based on two carbazole end groups and meta-terphenyl (mTP)-like bridges. The bridge molecular segments include mTP, 2,6-bisphenylpyridine, 3,5-bisphenylpyridine, and 2,6-bisphenylpyrimidine. While the ionization potentials and electron ...

Several improvements are added to the MicroElec extension of Geant4 in order track very low energy electrons, protons and ions different materials. The interaction processes for extended down 1 keV/nucleon, a few eVs corresponding electron affinity or work-function selected material. Surface electrons added, along with electron–phonon interactions SiO2. models validated silicon several new mate...