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Schumacher, Optics Letters 45 (2020) 5700–5703."},"year":"2020","type":"journal_article","article_type":"letter_note","user_id":"16199","publication":"Optics Letters","author":[{"id":"59416","last_name":"Ma","full_name":"Ma, Xuekai","first_name":"Xuekai"},{"first_name":"YV","full_name":"Kartashov, YV","last_name":"Kartashov"},{"full_name":"Kavokin, A","first_name":"A","last_name":"Kavokin"},{"id":"27271","last_name":"Schumacher","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","first_name":"Stefan"}],"date_created":"2020-12-02T09:29:56Z","status":"public","volume":45},{"publication":"Physical Review B","author":[{"full_name":"von Bardeleben, H. J.","first_name":"H. J.","last_name":"von Bardeleben"},{"last_name":"Rauls","full_name":"Rauls, E.","first_name":"E."},{"last_name":"Gerstmann","id":"171","first_name":"Uwe","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe"}],"publisher":"American Physical Society (APS)","date_created":"2023-01-26T16:09:47Z","status":"public","volume":101,"user_id":"16199","citation":{"short":"H.J. von Bardeleben, E. Rauls, U. Gerstmann, Physical Review B 101 (2020).","ieee":"H. J. von Bardeleben, E. Rauls, and U. Gerstmann, “Carbon vacancy-related centers in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mi>U</mml:mi></mml:math> properties and structural transformation,” Physical Review B, vol. 101, no. 18, Art. no. 184108, 2020, doi: 10.1103/physrevb.101.184108.","ama":"von Bardeleben HJ, Rauls E, Gerstmann U. 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Rauls, and Uwe Gerstmann. “Carbon Vacancy-Related Centers in <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Mn>3</Mml:Mn><mml:Mi>C</Mml:Mi></Mml:Math>-Silicon Carbide: Negative-<mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Mi>U</Mml:Mi></Mml:Math> Properties and Structural Transformation.” Physical Review B 101, no. 18 (2020). https://doi.org/10.1103/physrevb.101.184108.","mla":"von Bardeleben, H. J., et al. “Carbon Vacancy-Related Centers in <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Mn>3</Mml:Mn><mml:Mi>C</Mml:Mi></Mml:Math>-Silicon Carbide: Negative-<mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Mi>U</Mml:Mi></Mml:Math> Properties and Structural Transformation.” Physical Review B, vol. 101, no. 18, 184108, American Physical Society (APS), 2020, doi:10.1103/physrevb.101.184108.","bibtex":"@article{von Bardeleben_Rauls_Gerstmann_2020, title={Carbon vacancy-related centers in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mi>U</mml:mi></mml:math> properties and structural transformation}, volume={101}, DOI={10.1103/physrevb.101.184108}, number={18184108}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={von Bardeleben, H. J. and Rauls, E. and Gerstmann, Uwe}, year={2020} }"},"year":"2020","type":"journal_article","intvolume":" 101","_id":"40444","issue":"18","article_number":"184108","department":[{"_id":"170"},{"_id":"295"},{"_id":"429"},{"_id":"15"},{"_id":"790"},{"_id":"35"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: TRR 142"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - B03: TRR 142 - Subproject B03","_id":"68"}],"publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"title":"Carbon vacancy-related centers in
EPR spectroscopy reveals the universality class and dynamic effects of the [NH4][Zn(HCOO)3] hybrid formate framework.
"}],"user_id":"16199","author":[{"last_name":"Navickas","full_name":"Navickas, Marius","first_name":"Marius"},{"first_name":"Laisvydas","full_name":"Giriūnas, Laisvydas","last_name":"Giriūnas"},{"last_name":"Kalendra","full_name":"Kalendra, Vidmantas","first_name":"Vidmantas"},{"full_name":"Biktagirov, Timur","first_name":"Timur","id":"65612","last_name":"Biktagirov"},{"id":"171","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"last_name":"Mączka","first_name":"Mirosław","full_name":"Mączka, Mirosław"},{"last_name":"Pöppl","first_name":"Andreas","full_name":"Pöppl, Andreas"},{"first_name":"Jūras","full_name":"Banys, Jūras","last_name":"Banys"},{"last_name":"Šimėnas","full_name":"Šimėnas, Mantas","first_name":"Mantas"}],"publication":"Physical Chemistry Chemical Physics","status":"public","date_created":"2020-05-29T09:59:15Z","volume":22,"intvolume":" 22","_id":"17070","year":"2020","type":"journal_article","citation":{"bibtex":"@article{Navickas_Giriūnas_Kalendra_Biktagirov_Gerstmann_Schmidt_Mączka_Pöppl_Banys_Šimėnas_2020, title={Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework}, volume={22}, DOI={10.1039/d0cp01612h}, journal={Physical Chemistry Chemical Physics}, author={Navickas, Marius and Giriūnas, Laisvydas and Kalendra, Vidmantas and Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero and Mączka, Mirosław and Pöppl, Andreas and Banys, Jūras and Šimėnas, Mantas}, year={2020}, pages={8513–8521} }","mla":"Navickas, Marius, et al. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics, vol. 22, 2020, pp. 8513–21, doi:10.1039/d0cp01612h.","chicago":"Navickas, Marius, Laisvydas Giriūnas, Vidmantas Kalendra, Timur Biktagirov, Uwe Gerstmann, Wolf Gero Schmidt, Mirosław Mączka, Andreas Pöppl, Jūras Banys, and Mantas Šimėnas. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics 22 (2020): 8513–21. https://doi.org/10.1039/d0cp01612h.","ama":"Navickas M, Giriūnas L, Kalendra V, et al. Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics. 2020;22:8513-8521. doi:10.1039/d0cp01612h","apa":"Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mączka, M., Pöppl, A., Banys, J., & Šimėnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics, 22, 8513–8521. https://doi.org/10.1039/d0cp01612h","ieee":"M. Navickas et al., “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework,” Physical Chemistry Chemical Physics, vol. 22, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h.","short":"M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521."},"page":"8513-8521"},{"date_updated":"2023-04-20T16:09:49Z","doi":"10.1103/physrevresearch.2.023071","language":[{"iso":"eng"}],"title":"Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"publication_identifier":{"issn":["2643-1564"]},"publication_status":"published","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"29745","intvolume":" 2","article_number":"023071","issue":"2","type":"journal_article","year":"2020","citation":{"bibtex":"@article{Biktagirov_Gerstmann_2020, title={Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids}, volume={2}, DOI={10.1103/physrevresearch.2.023071}, number={2023071}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Biktagirov, Timur and Gerstmann, Uwe}, year={2020} }","mla":"Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research, vol. 2, no. 2, 023071, American Physical Society (APS), 2020, doi:10.1103/physrevresearch.2.023071.","apa":"Biktagirov, T., & Gerstmann, U. (2020). Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research, 2(2), Article 023071. https://doi.org/10.1103/physrevresearch.2.023071","ama":"Biktagirov T, Gerstmann U. Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.023071","chicago":"Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.023071.","ieee":"T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,” Physical Review Research, vol. 2, no. 2, Art. no. 023071, 2020, doi: 10.1103/physrevresearch.2.023071.","short":"T. Biktagirov, U. Gerstmann, Physical Review Research 2 (2020)."},"user_id":"16199","publication":"Physical Review Research","keyword":["General Engineering"],"publisher":"American Physical Society (APS)","author":[{"id":"65612","last_name":"Biktagirov","full_name":"Biktagirov, Timur","first_name":"Timur"},{"id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","first_name":"Uwe"}],"volume":2,"date_created":"2022-02-03T15:19:32Z","status":"public"},{"_id":"19189","main_file_link":[{"url":"https://onlinelibrary.wiley.com/doi/10.1002/jcc.26363","open_access":"1"}],"page":"1921-1930","type":"journal_article","year":"2020","citation":{"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.","short":"S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.","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} }","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.","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","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."},"abstract":[{"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.","lang":"eng"}],"article_type":"original","user_id":"16199","publication":"Journal of Computational Chemistry","author":[{"orcid":"0000-0002-8481-4161","full_name":"Badalov, Sabuhi","first_name":"Sabuhi","id":"78800","last_name":"Badalov"},{"last_name":"Wilhelm","first_name":"René","full_name":"Wilhelm, René"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","id":"468","last_name":"Schmidt"}],"publisher":"Willey","date_created":"2020-09-09T09:16:17Z","status":"public","date_updated":"2023-04-21T09:47:30Z","doi":"10.1002/jcc.26363","oa":"1","language":[{"iso":"eng"}],"title":"Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory","related_material":{"link":[{"url":"https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjcc.26363&file=jcc26363-sup-0002-Supinfo.pdf","relation":"supplementary_material"}]},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"publication_status":"published","publication_identifier":{"issn":["0192-8651","1096-987X"]},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"publication":"Communications Physics","author":[{"full_name":"Kosarev, Alexander N.","first_name":"Alexander N.","last_name":"Kosarev"},{"first_name":"Hendrik","full_name":"Rose, Hendrik","orcid":"0000-0002-3079-5428","last_name":"Rose","id":"55958"},{"first_name":"Sergey V.","full_name":"Poltavtsev, Sergey V.","last_name":"Poltavtsev"},{"last_name":"Reichelt","id":"138","first_name":"Matthias","full_name":"Reichelt, Matthias"},{"full_name":"Schneider, Christian","first_name":"Christian","last_name":"Schneider"},{"last_name":"Kamp","first_name":"Martin","full_name":"Kamp, Martin"},{"last_name":"Höfling","full_name":"Höfling, Sven","first_name":"Sven"},{"last_name":"Bayer","first_name":"Manfred","full_name":"Bayer, Manfred"},{"full_name":"Meier, Torsten","orcid":"0000-0001-8864-2072","first_name":"Torsten","id":"344","last_name":"Meier"},{"last_name":"Akimov","first_name":"Ilya A.","full_name":"Akimov, Ilya A."}],"volume":3,"date_created":"2020-12-16T14:30:57Z","status":"public","abstract":[{"lang":"eng","text":"