We present a comprehensive experimental and theoretical characterization of the electronic structure of four 1,1-diaryl-2,3,4,5-tetraphenylsiloles (aryl = phenyl, 2-(9,9-dimethylfluorenyl), 2-thienyl, pentafluorophenyl). Solid-state electron affinities and ionization potentials of these siloles were measured using inverse-photoelectron spectroscopy (IPES) and photoelectron spectroscopy (PES), r...

Double, Rydberg, and charge transfer (CT) excitations have been great challenges for time-dependent density functional theory (TDDFT). Starting from an (N ± 2)-electron single-determinant reference, we investigate excitations for the N-electron system through the pairing matrix fluctuation, which contains information on two-electron addition/removal processes. We adopt the particle-particle ran...

      The complex formed as a consequence of the interaction between the electron-acceptor P-chloranilic acid and an electron donor tamoxifen citrate was employed in the assay of the drug in pure powder and tablets. Chloranilic acid was found to form a charge-transfer complex in a 1:1 stoichiometric ratio, with tamoxifen citrate. The wavelength of maximum absorption for the complex was found to...

Anion photoelectron spectroscopy (PES) and electron energy-loss spectroscopy (EELS) probe different regions of the anionic potential energy surface. These complementary techniques provided information about anionic states of acetoacetic acid (AA). Electronic structure calculations facilitated the identification of the most stable tautomers and conformers for both neutral and anionic AA and dete...

background: the purpose of this study was to evaluate the dependency of magica polymer gel dosimeter response (r2) on different electron energies as well as on different mean dose rate for a standard clinically used linear accelerator. materials and methods: the sensitivity of the dosimeter was represented by the slope of calibration curve in the linear region measured for each modality. a cali...

Penning ionization of iodomethane (CH3I) and diiodomethane (CH2I2) upon collision with metastable He(2S) atoms was studied by collision-energy/electron-energy resolved two-dimensional Penning ionization electron spectroscopy (2D-PIES) over a wide range of collision energies (20 – 350 meV). Collision energy dependence of partial ionization cross sections (CEDPICS) indicates that the interaction ...

We consider an optical quantum dot where an electron level and a hole level are coupled to respective superconducting leads. We find that electrons and holes recombine producing photons at discrete energies as well as a continuous tail. Further, the spectral lines directly probe the induced superconducting correlations on the dot. At energies close to the applied bias voltage eV(sd), a paramete...

To improve drug selectivity toward target cells, one interesting approach for drug delivery is to use polymer nanoparticles. A two-layered ONIOM Becke3- LYP: UFF calculation was carried out to study the structural and thermodynamic properties of the interaction between acetamide derivatives and the PCA-PEG-PCA copolymers. The Interaction enthalpies and the Gibbs free energies between acetamide ...