All Stories

  1. Communication: Improving the density functional theory+U description of CeO2 by including the contribution of the O 2p electrons
  2. Coumarin derivatives for dye sensitized solar cells: a TD-DFT study
  3. Electronic structure and optical spectra of catechol on TiO2nanoparticles from real time TD-DFT simulations
  4. Charge transfer between ceria surfaces and gold atoms