@phdthesis{43829,
  author       = {{Badalov, Sabuhi}},
  title        = {{{Modelling electron exchange and correlation for catalyst electronic structure simulations}}},
  doi          = {{10.17619/UNIPB/1-1680}},
  year         = {{2023}},
}

@article{43827,
  abstract     = {{A series of new organic donor–π–acceptor dyes incorporating a diquat moiety as a novel electron-acceptor unit have been synthesized and characterized. The analytical data were supported by DFT calculations. These dyes were explored in the aerobic thiocyanation of indoles and pyrroles. Here they showed a high photocatalytic activity under visible light, giving isolated yields of up to 97 %. In addition, the photocatalytic activity of standalone diquat and methyl viologen through formation of an electron donor acceptor complex is presented.}},
  author       = {{Meier, Armin and Badalov, Sabuhi and Biktagirov, Timur and Schmidt, Wolf Gero and Wilhelm, René}},
  issn         = {{0947-6539}},
  journal      = {{Chemistry – A European Journal}},
  keywords     = {{General Chemistry, Catalysis, Organic Chemistry}},
  number       = {{22}},
  pages        = {{ e202203541}},
  publisher    = {{Wiley}},
  title        = {{{Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation}}},
  doi          = {{10.1002/chem.202203541}},
  volume       = {{ 29}},
  year         = {{2023}},
}

@article{45764,
  abstract     = {{As a benchmark, the structural, electronic and optical properties of the three main phases of TiO$\rm{_2}$ crystals have been calculated using Hubbard U correction and hybrid functional methods in density-functional theory. These calculations are compared concerning the available experimental observations on pristine TiO$\rm{_2}$ crystals. Modified hybrid functionals, particularly the PBE0 functional with 11.4% fraction of exact exchange, are shown to provide highly accurate atomic structures and also accurate electronic structure data, including optical excitation energies. With $\rm{DFT+U}$, accurate optical spectra are also possible, but only if the Hubbard U is applied on the O $\rm2p$ electrons exclusively. Furthermore, both methods, the 11.4%-PBE0 hybrid functional and the $\rm{DFT+U_p}$ scheme have been used to study TiO$\rm{_2}$ amorphous ultra-thin films, confirming the agreement of the two methods even with respect to small details of the optical spectra. Our results show that the proposed $\rm{DFT+U_p}$ methodology is computationally efficient, but still accurate. It can be applied to well-ordered TiO$\rm{_2}$ polymorphs as well as to amorphous TiO$\rm{_2}$ and will allow for the calculations of complex titania-based structures.}},
  author       = {{Badalov, Sabuhi and Bocchini, Adriana and Wilhelm, Rene and Kozub, A. L. and Gerstmann, Uwe and Schmidt, Wolf Gero}},
  journal      = {{Materials Research Express}},
  publisher    = {{IOP Publishing}},
  title        = {{{Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT}}},
  doi          = {{10.1088/2053-1591/ace0fa}},
  year         = {{2023}},
}

@article{19189,
  abstract     = {{Density-functional theory calculations of (TiO2)n clusters (n = 1–5) in the gas phase and adsorbed on pristine graphene as well as graphene quantum dots are presented. The cluster adsorption is found to be dominated by van der Waals forces. The electronic structure and in particular the excitation energies of the bare clusters and the TiO2/graphene composites are found to vary largely in dependence on the size of the respective constituents. This holds in particular for the energy and the spatial localization of the highest occupied and lowest unoccupied molecular orbitals. In addition to a substantial gap narrowing, a pronounced separation of photoexcited electrons and holes is predicted in some instances. This is expected to prolong the lifetime of photoexcited carriers. Altogether, TiO2/graphene composites are predicted to be promising photocatalysts with improved electronic and photocatalytic properties compared to bulk TiO2.}},
  author       = {{Badalov, Sabuhi and Wilhelm, René and Schmidt, Wolf Gero}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  pages        = {{1921--1930}},
  publisher    = {{Willey}},
  title        = {{{Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory}}},
  doi          = {{10.1002/jcc.26363}},
  year         = {{2020}},
}