@article{Titov2021,
  author    = {Titov, Evgenii},
  title     = {On the low-lying electronically excited states of azobenzene dimers},
  series = {Molecules : a journal of synthetic chemistry and natural product chemistry / Molecular Diversity Preservation International},
  volume    = {26},
  journal   = {Molecules : a journal of synthetic chemistry and natural product chemistry / Molecular Diversity Preservation International},
  number    = {14},
  publisher = {MDPI},
  address   = {Basel},
  issn      = {1420-3049},
  doi       = {10.3390/molecules26144245},
  pages     = {24},
  year      = {2021},
  abstract  = {Azobenzene-containing molecules may associate with each other in systems such as self-assembled monolayers or micelles. The interaction between azobenzene units leads to a formation of exciton states in these molecular assemblies. Apart from local excitations of monomers, the electronic transitions to the exciton states may involve charge transfer excitations. Here, we perform quantum chemical calculations and apply transition density matrix analysis to quantify local and charge transfer contributions to the lowest electronic transitions in azobenzene dimers of various arrangements. We find that the transitions to the lowest exciton states of the considered dimers are dominated by local excitations, but charge transfer contributions become sizable for some of the lowest pi pi* electronic transitions in stacked and slip-stacked dimers at short intermolecular distances. In addition, we assess different ways to partition the transition density matrix between fragments. In particular, we find that the inclusion of the atomic orbital overlap has a pronounced effect on quantifying charge transfer contributions if a large basis set is used.},
  language  = {en}
}
@article{MayerPicconiRobinsonetal.2022,
  author    = {Mayer, Dennis and Picconi, David and Robinson, Matthew S. and G{\"u}hr, Markus},
  title     = {Experimental and theoretical gas-phase absorption spectra of thionated uracils},
  series = {Chemical physics : a journal devoted to experimental and theoretical research involving problems of both a chemical and physical nature},
  volume    = {558},
  journal   = {Chemical physics : a journal devoted to experimental and theoretical research involving problems of both a chemical and physical nature},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0301-0104},
  doi       = {10.1016/j.chemphys.2022.111500},
  pages     = {9},
  year      = {2022},
  abstract  = {We present a comparative study of the gas-phase UV spectra of uracil and its thionated counterparts (2-thiouracil, 4-thiouracil and 2,4-dithiouracil), closely supported by time-dependent density functional theory calculations to assign the transitions observed. We systematically discuss pure gas-phase spectra for the (thio)uracils in the range of 200-400 nm (similar to 3.2-6.4 eV), and examine the spectra of all four species with a single theoretical approach. We note that specific vibrational modelling is needed to accurately determine the spectra across the examined wavelength range, and systematically model the transitions that appear at wavelengths shorter than 250 nm. Additionally, we find in the cases of 2-thiouracil and 2,4-dithiouracil, that the gas-phase spectra deviate significantly from some previously published solution-phase spectra, especially those collected in basic environments.},
  language  = {en}
}