--- _id: '43829' author: - first_name: Sabuhi full_name: Badalov, Sabuhi id: '78800' last_name: Badalov orcid: 0000-0002-8481-4161 citation: ama: Badalov S. Modelling Electron Exchange and Correlation for Catalyst Electronic Structure Simulations.; 2023. doi:10.17619/UNIPB/1-1680 apa: Badalov, S. (2023). Modelling electron exchange and correlation for catalyst electronic structure simulations. https://doi.org/10.17619/UNIPB/1-1680 bibtex: '@book{Badalov_2023, title={Modelling electron exchange and correlation for catalyst electronic structure simulations}, DOI={10.17619/UNIPB/1-1680}, author={Badalov, Sabuhi}, year={2023} }' chicago: Badalov, Sabuhi. Modelling Electron Exchange and Correlation for Catalyst Electronic Structure Simulations, 2023. https://doi.org/10.17619/UNIPB/1-1680. ieee: S. Badalov, Modelling electron exchange and correlation for catalyst electronic structure simulations. 2023. mla: Badalov, Sabuhi. Modelling Electron Exchange and Correlation for Catalyst Electronic Structure Simulations. 2023, doi:10.17619/UNIPB/1-1680. short: S. Badalov, Modelling Electron Exchange and Correlation for Catalyst Electronic Structure Simulations, 2023. date_created: 2023-04-16T18:18:12Z date_updated: 2023-04-20T12:33:12Z doi: 10.17619/UNIPB/1-1680 language: - iso: eng main_file_link: - url: https://digital.ub.uni-paderborn.de/hs/download/pdf/7005727?originalFilename=true status: public supervisor: - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 title: Modelling electron exchange and correlation for catalyst electronic structure simulations type: dissertation user_id: '78800' year: '2023' ... --- _id: '43827' abstract: - lang: eng text: 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. article_type: original author: - first_name: Armin full_name: Meier, Armin last_name: Meier - first_name: Sabuhi full_name: Badalov, Sabuhi id: '78800' last_name: Badalov orcid: 0000-0002-8481-4161 - first_name: Timur full_name: Biktagirov, Timur id: '65612' last_name: Biktagirov - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 - first_name: René full_name: Wilhelm, René last_name: Wilhelm citation: ama: 'Meier A, Badalov S, Biktagirov T, Schmidt WG, Wilhelm R. Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation. Chemistry – A European Journal. 2023;29(22):e202203541. doi:10.1002/chem.202203541' apa: 'Meier, A., Badalov, S., Biktagirov, T., Schmidt, W. G., & Wilhelm, R. (2023). Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation. Chemistry – A European Journal, 29(22), e202203541. https://doi.org/10.1002/chem.202203541' bibtex: '@article{Meier_Badalov_Biktagirov_Schmidt_Wilhelm_2023, title={Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation}, volume={29}, DOI={10.1002/chem.202203541}, number={22}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Meier, Armin and Badalov, Sabuhi and Biktagirov, Timur and Schmidt, Wolf Gero and Wilhelm, René}, year={2023}, pages={e202203541} }' chicago: 'Meier, Armin, Sabuhi Badalov, Timur Biktagirov, Wolf Gero Schmidt, and René Wilhelm. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.” Chemistry – A European Journal 29, no. 22 (2023): e202203541. https://doi.org/10.1002/chem.202203541.' ieee: 'A. Meier, S. Badalov, T. Biktagirov, W. G. Schmidt, and R. Wilhelm, “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation,” Chemistry – A European Journal, vol. 29, no. 22, p. e202203541, 2023, doi: 10.1002/chem.202203541.' mla: 'Meier, Armin, et al. “Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation.” Chemistry – A European Journal, vol. 29, no. 22, Wiley, 2023, p. e202203541, doi:10.1002/chem.202203541.' short: A. Meier, S. Badalov, T. Biktagirov, W.G. Schmidt, R. Wilhelm, Chemistry – A European Journal 29 (2023) e202203541. date_created: 2023-04-16T18:14:24Z date_updated: 2023-06-26T02:29:15Z department: - _id: '35' - _id: '15' - _id: '170' - _id: '295' - _id: '230' doi: 10.1002/chem.202203541 extern: '1' issue: '22' keyword: - General Chemistry - Catalysis - Organic Chemistry language: - iso: eng main_file_link: - open_access: '1' url: https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202203541 oa: '1' page: ' e202203541' project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Chemistry – A European Journal publication_identifier: issn: - 0947-6539 - 1521-3765 publication_status: published publisher: Wiley related_material: link: - relation: supplementary_material url: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fchem.202203541&file=chem202203541-sup-0001-misc_information.pdf status: public title: 'Diquat Based Dyes: A New Class of Photoredox Catalysts and Their Use in Aerobic Thiocyanation' type: journal_article user_id: '78800' volume: ' 29' year: '2023' ... --- _id: '45764' abstract: - lang: eng text: 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. article_type: original author: - first_name: Sabuhi full_name: Badalov, Sabuhi id: '78800' last_name: Badalov orcid: 0000-0002-8481-4161 - first_name: Adriana full_name: Bocchini, Adriana id: '58349' last_name: Bocchini orcid: 0000-0002-2134-3075 - first_name: Rene full_name: Wilhelm, Rene last_name: Wilhelm - first_name: A. L. full_name: Kozub, A. L. last_name: Kozub - first_name: Uwe full_name: Gerstmann, Uwe id: '171' last_name: Gerstmann orcid: 0000-0002-4476-223X - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Badalov S, Bocchini A, Wilhelm R, Kozub AL, Gerstmann U, Schmidt WG. Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. Materials Research Express. doi:10.1088/2053-1591/ace0fa apa: Badalov, S., Bocchini, A., Wilhelm, R., Kozub, A. L., Gerstmann, U., & Schmidt, W. G. (n.d.). Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT. Materials Research Express. https://doi.org/10.1088/2053-1591/ace0fa bibtex: '@article{Badalov_Bocchini_Wilhelm_Kozub_Gerstmann_Schmidt, title={Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT}, DOI={10.1088/2053-1591/ace0fa}, journal={Materials Research Express}, publisher={IOP Publishing}, author={Badalov, Sabuhi and Bocchini, Adriana and Wilhelm, Rene and Kozub, A. L. and Gerstmann, Uwe and Schmidt, Wolf Gero} }' chicago: Badalov, Sabuhi, Adriana Bocchini, Rene Wilhelm, A. L. Kozub, Uwe Gerstmann, and Wolf Gero Schmidt. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, n.d. https://doi.org/10.1088/2053-1591/ace0fa. ieee: 'S. Badalov, A. Bocchini, R. Wilhelm, A. L. Kozub, U. Gerstmann, and W. G. Schmidt, “Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT,” Materials Research Express, doi: 10.1088/2053-1591/ace0fa.' mla: Badalov, Sabuhi, et al. “Rutile, Anatase, Brookite and Titania Thin Film from Hubbard Corrected and Hybrid DFT.” Materials Research Express, IOP Publishing, doi:10.1088/2053-1591/ace0fa. short: S. Badalov, A. Bocchini, R. Wilhelm, A.L. Kozub, U. Gerstmann, W.G. Schmidt, Materials Research Express (n.d.). date_created: 2023-06-26T02:18:11Z date_updated: 2023-06-26T09:34:06Z doi: 10.1088/2053-1591/ace0fa extern: '1' language: - iso: eng main_file_link: - open_access: '1' url: https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa/pdf oa: '1' publication: Materials Research Express publication_status: accepted publisher: IOP Publishing related_material: link: - relation: confirmation url: https://iopscience.iop.org/article/10.1088/2053-1591/ace0fa status: public title: Rutile, anatase, brookite and titania thin film from Hubbard corrected and hybrid DFT type: journal_article user_id: '78800' year: '2023' ... --- _id: '19189' abstract: - lang: eng text: 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. article_type: original author: - first_name: Sabuhi full_name: Badalov, Sabuhi id: '78800' last_name: Badalov orcid: 0000-0002-8481-4161 - first_name: René full_name: Wilhelm, René last_name: Wilhelm - first_name: Wolf Gero full_name: Schmidt, Wolf Gero id: '468' last_name: Schmidt orcid: 0000-0002-2717-5076 citation: ama: Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. Journal of Computational Chemistry. Published online 2020:1921-1930. doi:10.1002/jcc.26363 apa: Badalov, S., Wilhelm, R., & Schmidt, W. G. (2020). Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. Journal of Computational Chemistry, 1921–1930. https://doi.org/10.1002/jcc.26363 bibtex: '@article{Badalov_Wilhelm_Schmidt_2020, title={Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory}, DOI={10.1002/jcc.26363}, journal={Journal of Computational Chemistry}, publisher={Willey}, author={Badalov, Sabuhi and Wilhelm, René and Schmidt, Wolf Gero}, year={2020}, pages={1921–1930} }' chicago: Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” Journal of Computational Chemistry, 2020, 1921–30. https://doi.org/10.1002/jcc.26363. ieee: 'S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020, doi: 10.1002/jcc.26363.' mla: Badalov, Sabuhi, et al. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” Journal of Computational Chemistry, Willey, 2020, pp. 1921–30, doi:10.1002/jcc.26363. short: S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930. date_created: 2020-09-09T09:16:17Z date_updated: 2023-04-21T09:47:30Z department: - _id: '15' - _id: '170' - _id: '295' - _id: '230' - _id: '35' doi: 10.1002/jcc.26363 language: - iso: eng main_file_link: - open_access: '1' url: https://onlinelibrary.wiley.com/doi/10.1002/jcc.26363 oa: '1' page: 1921-1930 project: - _id: '52' name: Computing Resources Provided by the Paderborn Center for Parallel Computing - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Journal of Computational Chemistry publication_identifier: issn: - 0192-8651 - 1096-987X publication_status: published publisher: Willey related_material: link: - relation: supplementary_material url: https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjcc.26363&file=jcc26363-sup-0002-Supinfo.pdf status: public title: Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory type: journal_article user_id: '16199' year: '2020' ...