[{"_id":"29748","date_updated":"2023-04-20T16:04:22Z","publisher":"American Chemical Society (ACS)","date_created":"2022-02-03T15:37:32Z","status":"public","publication_identifier":{"issn":["1932-7447","1932-7455"]},"year":"2021","language":[{"iso":"eng"}],"publication_status":"published","citation":{"apa":"Slawig, D., Gruschwitz, M., Gerstmann, U., Rauls, E., &#38; Tegenkamp, C. (2021). Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. <i>The Journal of Physical Chemistry C</i>, <i>125</i>(36), 20087–20093. <a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">https://doi.org/10.1021/acs.jpcc.1c06320</a>","ama":"Slawig D, Gruschwitz M, Gerstmann U, Rauls E, Tegenkamp C. Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene. <i>The Journal of Physical Chemistry C</i>. 2021;125(36):20087-20093. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">10.1021/acs.jpcc.1c06320</a>","ieee":"D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, and C. Tegenkamp, “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene,” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 36, pp. 20087–20093, 2021, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">10.1021/acs.jpcc.1c06320</a>.","chicago":"Slawig, Diana, Markus Gruschwitz, Uwe Gerstmann, Eva Rauls, and Christoph Tegenkamp. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” <i>The Journal of Physical Chemistry C</i> 125, no. 36 (2021): 20087–93. <a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">https://doi.org/10.1021/acs.jpcc.1c06320</a>.","bibtex":"@article{Slawig_Gruschwitz_Gerstmann_Rauls_Tegenkamp_2021, title={Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene}, volume={125}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">10.1021/acs.jpcc.1c06320</a>}, number={36}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Slawig, Diana and Gruschwitz, Markus and Gerstmann, Uwe and Rauls, Eva and Tegenkamp, Christoph}, year={2021}, pages={20087–20093} }","mla":"Slawig, Diana, et al. “Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene.” <i>The Journal of Physical Chemistry C</i>, vol. 125, no. 36, American Chemical Society (ACS), 2021, pp. 20087–93, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.1c06320\">10.1021/acs.jpcc.1c06320</a>.","short":"D. Slawig, M. Gruschwitz, U. Gerstmann, E. Rauls, C. Tegenkamp, The Journal of Physical Chemistry C 125 (2021) 20087–20093."},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"author":[{"first_name":"Diana","full_name":"Slawig, Diana","last_name":"Slawig"},{"last_name":"Gruschwitz","first_name":"Markus","full_name":"Gruschwitz, Markus"},{"orcid":"0000-0002-4476-223X","first_name":"Uwe","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","id":"171"},{"full_name":"Rauls, Eva","first_name":"Eva","last_name":"Rauls"},{"last_name":"Tegenkamp","first_name":"Christoph","full_name":"Tegenkamp, Christoph"}],"intvolume":"       125","volume":125,"page":"20087-20093","issue":"36","publication":"The Journal of Physical Chemistry C","type":"journal_article","user_id":"16199","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"title":"Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene","doi":"10.1021/acs.jpcc.1c06320","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142","_id":"53"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"external_id":{"isi":["000653822700001"]},"oa":"1","user_id":"171","doi":"10.3390/cryst11050542","abstract":[{"lang":"eng","text":"Lithium niobate (LiNbO3), a material frequently used in optical applications, hosts different kinds of polarons that significantly affect many of its physical properties. In this study, a variety of electron polarons, namely free, bound, and bipolarons, are analyzed using first-principles calculations. We perform a full structural optimization based on density-functional theory for selected intrinsic defects with special attention to the role of symmetry-breaking distortions that lower the total energy. The cations hosting the various polarons relax to a different degree, with a larger relaxation corresponding to a larger gap between the defect level and the conduction-band edge. The projected density of states reveals that the polaron states are formerly empty Nb 4d states lowered into the band gap. Optical absorption spectra are derived within the independent-particle approximation, corrected by the GW approximation that yields a wider band gap and by including excitonic effects within the Bethe-Salpeter equation. Comparing the calculated spectra with the density of states, we find that the defect peak observed in the optical absorption stems from transitions between the defect level and a continuum of empty Nb 4d states. Signatures of polarons are further analyzed in the reflectivity and other experimentally measurable optical coefficients."}],"has_accepted_license":"1","project":[{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_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"}],"file":[{"content_type":"application/pdf","file_id":"22163","date_created":"2021-05-13T16:47:11Z","file_name":"crystals-11-00542.pdf","relation":"main_file","date_updated":"2021-05-13T16:51:41Z","access_level":"open_access","title":"Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","creator":"schindlm","file_size":3042827}],"title":"Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response","volume":11,"page":"542","type":"journal_article","quality_controlled":"1","publication":"Crystals","ddc":["530"],"department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"publication_status":"published","citation":{"chicago":"Schmidt, Falko, Agnieszka L. Kozub, Uwe Gerstmann, Wolf Gero Schmidt, and Arno Schindlmayr. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” <i>Crystals</i> 11 (2021): 542. <a href=\"https://doi.org/10.3390/cryst11050542\">https://doi.org/10.3390/cryst11050542</a>.","ieee":"F. Schmidt, A. L. Kozub, U. Gerstmann, W. G. Schmidt, and A. Schindlmayr, “Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response,” <i>Crystals</i>, vol. 11, p. 542, 2021, doi: <a href=\"https://doi.org/10.3390/cryst11050542\">10.3390/cryst11050542</a>.","ama":"Schmidt F, Kozub AL, Gerstmann U, Schmidt WG, Schindlmayr A. Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. <i>Crystals</i>. 2021;11:542. doi:<a href=\"https://doi.org/10.3390/cryst11050542\">10.3390/cryst11050542</a>","apa":"Schmidt, F., Kozub, A. L., Gerstmann, U., Schmidt, W. G., &#38; Schindlmayr, A. (2021). Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response. <i>Crystals</i>, <i>11</i>, 542. <a href=\"https://doi.org/10.3390/cryst11050542\">https://doi.org/10.3390/cryst11050542</a>","short":"F. Schmidt, A.L. Kozub, U. Gerstmann, W.G. Schmidt, A. Schindlmayr, Crystals 11 (2021) 542.","mla":"Schmidt, Falko, et al. “Electron Polarons in Lithium Niobate: Charge Localization, Lattice Deformation, and Optical Response.” <i>Crystals</i>, vol. 11, MDPI, 2021, p. 542, doi:<a href=\"https://doi.org/10.3390/cryst11050542\">10.3390/cryst11050542</a>.","bibtex":"@article{Schmidt_Kozub_Gerstmann_Schmidt_Schindlmayr_2021, title={Electron polarons in lithium niobate: Charge localization, lattice deformation, and optical response}, volume={11}, DOI={<a href=\"https://doi.org/10.3390/cryst11050542\">10.3390/cryst11050542</a>}, journal={Crystals}, publisher={MDPI}, author={Schmidt, Falko and Kozub, Agnieszka L. and Gerstmann, Uwe and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2021}, pages={542} }"},"intvolume":"        11","author":[{"first_name":"Falko","full_name":"Schmidt, Falko","last_name":"Schmidt","id":"35251","orcid":"0000-0002-5071-5528"},{"id":"77566","last_name":"Kozub","full_name":"Kozub, Agnieszka L.","first_name":"Agnieszka L.","orcid":"https://orcid.org/0000-0001-6584-0201"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","id":"171","orcid":"0000-0002-4476-223X"},{"orcid":"0000-0002-2717-5076","id":"468","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"full_name":"Schindlmayr, Arno","first_name":"Arno","last_name":"Schindlmayr","id":"458","orcid":"0000-0002-4855-071X"}],"article_type":"original","date_updated":"2023-04-21T11:20:15Z","_id":"21946","file_date_updated":"2021-05-13T16:51:41Z","isi":"1","status":"public","language":[{"iso":"eng"}],"publication_identifier":{"eissn":["2073-4352"]},"year":"2021","publisher":"MDPI","funded_apc":"1","date_created":"2021-05-03T09:36:13Z"},{"volume":103,"_id":"22881","page":"L201408","date_updated":"2023-04-21T11:24:45Z","publication":"Physical Review B","date_created":"2021-07-29T07:09:50Z","status":"public","type":"journal_article","publication_identifier":{"issn":["2469-9950","2469-9969"]},"year":"2021","language":[{"iso":"eng"}],"user_id":"171","publication_status":"published","citation":{"mla":"Nguyen, T. T. Nhung, et al. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.” <i>Physical Review B</i>, vol. 103, 2021, p. L201408, doi:<a href=\"https://doi.org/10.1103/physrevb.103.l201408\">10.1103/physrevb.103.l201408</a>.","ama":"Nguyen TTN, Sollfrank T, Tegenkamp C, Rauls E, Gerstmann U. Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. <i>Physical Review B</i>. 2021;103:L201408. doi:<a href=\"https://doi.org/10.1103/physrevb.103.l201408\">10.1103/physrevb.103.l201408</a>","bibtex":"@article{Nguyen_Sollfrank_Tegenkamp_Rauls_Gerstmann_2021, title={Impact of screening and relaxation on weakly coupled two-dimensional heterostructures}, volume={103}, DOI={<a href=\"https://doi.org/10.1103/physrevb.103.l201408\">10.1103/physrevb.103.l201408</a>}, journal={Physical Review B}, author={Nguyen, T. T. Nhung and Sollfrank, T. and Tegenkamp, C. and Rauls, E. and Gerstmann, Uwe}, year={2021}, pages={L201408} }","apa":"Nguyen, T. T. N., Sollfrank, T., Tegenkamp, C., Rauls, E., &#38; Gerstmann, U. (2021). Impact of screening and relaxation on weakly coupled two-dimensional heterostructures. <i>Physical Review B</i>, <i>103</i>, L201408. <a href=\"https://doi.org/10.1103/physrevb.103.l201408\">https://doi.org/10.1103/physrevb.103.l201408</a>","short":"T.T.N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, U. Gerstmann, Physical Review B 103 (2021) L201408.","chicago":"Nguyen, T. T. Nhung, T. Sollfrank, C. Tegenkamp, E. Rauls, and Uwe Gerstmann. “Impact of Screening and Relaxation on Weakly Coupled Two-Dimensional Heterostructures.” <i>Physical Review B</i> 103 (2021): L201408. <a href=\"https://doi.org/10.1103/physrevb.103.l201408\">https://doi.org/10.1103/physrevb.103.l201408</a>.","ieee":"T. T. N. Nguyen, T. Sollfrank, C. Tegenkamp, E. Rauls, and U. Gerstmann, “Impact of screening and relaxation on weakly coupled two-dimensional heterostructures,” <i>Physical Review B</i>, vol. 103, p. L201408, 2021, doi: <a href=\"https://doi.org/10.1103/physrevb.103.l201408\">10.1103/physrevb.103.l201408</a>."},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"author":[{"first_name":"T. T. Nhung","full_name":"Nguyen, T. T. Nhung","last_name":"Nguyen"},{"first_name":"T.","full_name":"Sollfrank, T.","last_name":"Sollfrank"},{"last_name":"Tegenkamp","full_name":"Tegenkamp, C.","first_name":"C."},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe","orcid":"0000-0002-4476-223X"}],"title":"Impact of screening and relaxation on weakly coupled two-dimensional heterostructures","intvolume":"       103","doi":"10.1103/physrevb.103.l201408","project":[{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"citation":{"ama":"Franz M, Chandola S, Koy M, et al. Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. <i>Nature Chemistry</i>. Published online 2021:828-835. doi:<a href=\"https://doi.org/10.1038/s41557-021-00721-2\">10.1038/s41557-021-00721-2</a>","apa":"Franz, M., Chandola, S., Koy, M., Zielinski, R., Aldahhak, H., Das, M., Freitag, M., Gerstmann, U., Liebig, D., Hoffmann, A. K., Rosin, M., Schmidt, W. G., Hogan, C., Glorius, F., Esser, N., &#38; Dähne, M. (2021). Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon. <i>Nature Chemistry</i>, 828–835. <a href=\"https://doi.org/10.1038/s41557-021-00721-2\">https://doi.org/10.1038/s41557-021-00721-2</a>","chicago":"Franz, Martin, Sandhya Chandola, Maximilian Koy, Robert Zielinski, Hazem Aldahhak, Mowpriya Das, Matthias Freitag, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” <i>Nature Chemistry</i>, 2021, 828–35. <a href=\"https://doi.org/10.1038/s41557-021-00721-2\">https://doi.org/10.1038/s41557-021-00721-2</a>.","ieee":"M. Franz <i>et al.</i>, “Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon,” <i>Nature Chemistry</i>, pp. 828–835, 2021, doi: <a href=\"https://doi.org/10.1038/s41557-021-00721-2\">10.1038/s41557-021-00721-2</a>.","mla":"Franz, Martin, et al. “Controlled Growth of Ordered Monolayers of N-Heterocyclic Carbenes on Silicon.” <i>Nature Chemistry</i>, 2021, pp. 828–35, doi:<a href=\"https://doi.org/10.1038/s41557-021-00721-2\">10.1038/s41557-021-00721-2</a>.","bibtex":"@article{Franz_Chandola_Koy_Zielinski_Aldahhak_Das_Freitag_Gerstmann_Liebig_Hoffmann_et al._2021, title={Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon}, DOI={<a href=\"https://doi.org/10.1038/s41557-021-00721-2\">10.1038/s41557-021-00721-2</a>}, journal={Nature Chemistry}, author={Franz, Martin and Chandola, Sandhya and Koy, Maximilian and Zielinski, Robert and Aldahhak, Hazem and Das, Mowpriya and Freitag, Matthias and Gerstmann, Uwe and Liebig, Denise and Hoffmann, Adrian Karl and et al.}, year={2021}, pages={828–835} }","short":"M. Franz, S. Chandola, M. Koy, R. Zielinski, H. Aldahhak, M. Das, M. Freitag, U. Gerstmann, D. Liebig, A.K. Hoffmann, M. Rosin, W.G. Schmidt, C. Hogan, F. Glorius, N. Esser, M. Dähne, Nature Chemistry (2021) 828–835."},"publication_status":"published","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"title":"Controlled growth of ordered monolayers of N-heterocyclic carbenes on silicon","author":[{"full_name":"Franz, Martin","first_name":"Martin","last_name":"Franz"},{"last_name":"Chandola","full_name":"Chandola, Sandhya","first_name":"Sandhya"},{"full_name":"Koy, Maximilian","first_name":"Maximilian","last_name":"Koy"},{"last_name":"Zielinski","full_name":"Zielinski, Robert","first_name":"Robert"},{"last_name":"Aldahhak","first_name":"Hazem","full_name":"Aldahhak, Hazem"},{"last_name":"Das","full_name":"Das, Mowpriya","first_name":"Mowpriya"},{"last_name":"Freitag","full_name":"Freitag, Matthias","first_name":"Matthias"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","id":"171","orcid":"0000-0002-4476-223X"},{"full_name":"Liebig, Denise","first_name":"Denise","last_name":"Liebig"},{"full_name":"Hoffmann, Adrian Karl","first_name":"Adrian Karl","last_name":"Hoffmann"},{"last_name":"Rosin","first_name":"Maximilian","full_name":"Rosin, Maximilian"},{"orcid":"0000-0002-2717-5076","id":"468","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"last_name":"Hogan","first_name":"Conor","full_name":"Hogan, Conor"},{"last_name":"Glorius","first_name":"Frank","full_name":"Glorius, Frank"},{"last_name":"Esser","full_name":"Esser, Norbert","first_name":"Norbert"},{"full_name":"Dähne, Mario","first_name":"Mario","last_name":"Dähne"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"doi":"10.1038/s41557-021-00721-2","_id":"24975","page":"828-835","date_updated":"2023-04-20T15:56:30Z","date_created":"2021-09-24T07:49:54Z","publication":"Nature Chemistry","language":[{"iso":"eng"}],"year":"2021","publication_identifier":{"issn":["1755-4330","1755-4349"]},"type":"journal_article","status":"public"},{"ddc":["530"],"publication":"Physical Review B","quality_controlled":"1","type":"journal_article","page":"174110","volume":104,"title":"Polaronic enhancement of second-harmonic generation in lithium niobate","file":[{"date_updated":"2021-11-18T20:49:19Z","relation":"main_file","date_created":"2021-11-18T20:49:19Z","file_id":"27577","content_type":"application/pdf","file_name":"PhysRevB.104.174110.pdf","title":"Polaronic enhancement of second-harmonic generation in lithium niobate","access_level":"open_access","file_size":804012,"description":"© 2021 American Physical Society","creator":"schindlm"}],"project":[{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"has_accepted_license":"1","doi":"10.1103/PhysRevB.104.174110","abstract":[{"text":"Density-functional theory within a Berry-phase formulation of the dynamical polarization is used to determine the second-order susceptibility χ(2) of lithium niobate (LiNbO3). Defect trapped polarons and bipolarons are found to strongly enhance the nonlinear susceptibility of the material, in particular if localized at NbV–VLi defect pairs. This is essentially a consequence of the polaronic excitation resulting in relaxation-induced gap states. The occupation of these levels leads to strongly enhanced χ(2) coefficients and allows for the spatial and transient modification of the second-harmonic generation of macroscopic samples.","lang":"eng"}],"user_id":"171","oa":"1","external_id":{"arxiv":["2106.01145"],"isi":["000720931400007"]},"date_created":"2021-08-16T19:09:46Z","publisher":"American Physical Society","language":[{"iso":"eng"}],"publication_identifier":{"eissn":["2469-9969"],"issn":["2469-9950"]},"year":"2021","status":"public","file_date_updated":"2021-11-18T20:49:19Z","_id":"23418","isi":"1","date_updated":"2023-04-21T11:15:30Z","article_type":"original","author":[{"orcid":"https://orcid.org/0000-0001-6584-0201","full_name":"Kozub, Agnieszka L.","first_name":"Agnieszka L.","id":"77566","last_name":"Kozub"},{"first_name":"Arno","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","id":"458","orcid":"0000-0002-4855-071X"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","id":"171","orcid":"0000-0002-4476-223X"},{"orcid":"0000-0002-2717-5076","id":"468","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"intvolume":"       104","citation":{"short":"A.L. Kozub, A. Schindlmayr, U. Gerstmann, W.G. Schmidt, Physical Review B 104 (2021) 174110.","bibtex":"@article{Kozub_Schindlmayr_Gerstmann_Schmidt_2021, title={Polaronic enhancement of second-harmonic generation in lithium niobate}, volume={104}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">10.1103/PhysRevB.104.174110</a>}, journal={Physical Review B}, publisher={American Physical Society}, author={Kozub, Agnieszka L. and Schindlmayr, Arno and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2021}, pages={174110} }","mla":"Kozub, Agnieszka L., et al. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” <i>Physical Review B</i>, vol. 104, American Physical Society, 2021, p. 174110, doi:<a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">10.1103/PhysRevB.104.174110</a>.","ieee":"A. L. Kozub, A. Schindlmayr, U. Gerstmann, and W. G. Schmidt, “Polaronic enhancement of second-harmonic generation in lithium niobate,” <i>Physical Review B</i>, vol. 104, p. 174110, 2021, doi: <a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">10.1103/PhysRevB.104.174110</a>.","chicago":"Kozub, Agnieszka L., Arno Schindlmayr, Uwe Gerstmann, and Wolf Gero Schmidt. “Polaronic Enhancement of Second-Harmonic Generation in Lithium Niobate.” <i>Physical Review B</i> 104 (2021): 174110. <a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">https://doi.org/10.1103/PhysRevB.104.174110</a>.","apa":"Kozub, A. L., Schindlmayr, A., Gerstmann, U., &#38; Schmidt, W. G. (2021). Polaronic enhancement of second-harmonic generation in lithium niobate. <i>Physical Review B</i>, <i>104</i>, 174110. <a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">https://doi.org/10.1103/PhysRevB.104.174110</a>","ama":"Kozub AL, Schindlmayr A, Gerstmann U, Schmidt WG. Polaronic enhancement of second-harmonic generation in lithium niobate. <i>Physical Review B</i>. 2021;104:174110. doi:<a href=\"https://doi.org/10.1103/PhysRevB.104.174110\">10.1103/PhysRevB.104.174110</a>"},"publication_status":"published","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"15"},{"_id":"170"},{"_id":"790"}]},{"publisher":"Wiley","date_created":"2023-01-26T09:50:26Z","status":"public","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0192-8651","1096-987X"]},"year":"2021","_id":"40250","date_updated":"2025-12-05T13:57:51Z","author":[{"last_name":"Jain","full_name":"Jain, Mitisha","first_name":"Mitisha"},{"orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","id":"171"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","id":"468","orcid":"0000-0002-2717-5076"},{"full_name":"Aldahhak, Hazem","first_name":"Hazem","last_name":"Aldahhak"}],"intvolume":"        43","publication_status":"published","citation":{"apa":"Jain, M., Gerstmann, U., Schmidt, W. 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Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020)."},"publication_status":"published","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"288"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"article_type":"original","author":[{"id":"35251","last_name":"Schmidt","first_name":"Falko","full_name":"Schmidt, Falko","orcid":"0000-0002-5071-5528"},{"last_name":"Kozub","id":"77566","full_name":"Kozub, Agnieszka L.","first_name":"Agnieszka L.","orcid":"https://orcid.org/0000-0001-6584-0201"},{"id":"65612","last_name":"Biktagirov","full_name":"Biktagirov, Timur","first_name":"Timur"},{"orcid":"https://orcid.org/0000-0002-5693-3083","first_name":"Christof","full_name":"Eigner, Christof","id":"13244","last_name":"Eigner"},{"full_name":"Silberhorn, Christine","first_name":"Christine","last_name":"Silberhorn","id":"26263"},{"last_name":"Schindlmayr","id":"458","first_name":"Arno","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt"},{"orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","first_name":"Uwe","id":"171","last_name":"Gerstmann"}],"intvolume":"         2","volume":2,"article_number":"043002","issue":"4","quality_controlled":"1","publication":"Physical Review Research","ddc":["530"],"type":"journal_article","user_id":"16199","oa":"1","external_id":{"isi":["000604206300002"]},"title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","file":[{"date_updated":"2020-10-02T07:37:24Z","relation":"main_file","file_name":"PhysRevResearch.2.043002.pdf","content_type":"application/pdf","file_id":"19843","date_created":"2020-10-02T07:27:38Z","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","creator":"schindlm","file_size":1955183,"access_level":"open_access","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations"}],"project":[{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"doi":"10.1103/PhysRevResearch.2.043002","abstract":[{"lang":"eng","text":"Polarons in dielectric crystals play a crucial role for applications in integrated electronics and optoelectronics. In this work, we use density-functional theory and Green's function methods to explore the microscopic structure and spectroscopic signatures of electron polarons in lithium niobate (LiNbO3). Total-energy calculations and the comparison of calculated electron paramagnetic resonance data with available measurements reveal the formation of bound \r\npolarons at Nb_Li antisite defects with a quasi-Jahn-Teller distorted, tilted configuration. The defect-formation energies further indicate that (bi)polarons may form not only at \r\nNb_Li antisites but also at structures where the antisite Nb atom moves into a neighboring empty oxygen octahedron. Based on these structure models, and on the calculated charge-transition levels and potential-energy barriers, we propose two mechanisms for the optical and thermal splitting of bipolarons, which provide a natural explanation for the reported two-path recombination of bipolarons. Optical-response calculations based on the Bethe-Salpeter equation, in combination with available experimental data and new measurements of the optical absorption spectrum, further corroborate the geometries proposed here for free and defect-bound (bi)polarons."}],"has_accepted_license":"1"},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"citation":{"chicago":"Aldahhak, Hazem, Paulina Powroźnik, Piotr Pander, Wiesław Jakubik, Fernando B. Dias, Wolf Gero Schmidt, Uwe Gerstmann, and Maciej Krzywiecki. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” <i>The Journal of Physical Chemistry C</i>, no. 124 (2020): 6090–6102. <a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">https://doi.org/10.1021/acs.jpcc.9b11116</a>.","ieee":"H. Aldahhak <i>et al.</i>, “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” <i>The Journal of Physical Chemistry C</i>, no. 124, pp. 6090–6102, 2020, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>.","apa":"Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., Gerstmann, U., &#38; Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. <i>The Journal of Physical Chemistry C</i>, <i>124</i>, 6090–6102. <a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">https://doi.org/10.1021/acs.jpcc.9b11116</a>","ama":"Aldahhak H, Powroźnik P, Pander P, et al. Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. <i>The Journal of Physical Chemistry C</i>. 2020;(124):6090-6102. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>","short":"H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.","mla":"Aldahhak, Hazem, et al. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” <i>The Journal of Physical Chemistry C</i>, no. 124, 2020, pp. 6090–102, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>.","bibtex":"@article{Aldahhak_Powroźnik_Pander_Jakubik_Dias_Schmidt_Gerstmann_Krzywiecki_2020, title={Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>}, number={124}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Powroźnik, Paulina and Pander, Piotr and Jakubik, Wiesław and Dias, Fernando B. and Schmidt, Wolf Gero and Gerstmann, Uwe and Krzywiecki, Maciej}, year={2020}, pages={6090–6102} }"},"publication_status":"published","user_id":"16199","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"}],"doi":"10.1021/acs.jpcc.9b11116","title":"Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures","author":[{"full_name":"Aldahhak, Hazem","first_name":"Hazem","last_name":"Aldahhak"},{"last_name":"Powroźnik","full_name":"Powroźnik, Paulina","first_name":"Paulina"},{"full_name":"Pander, Piotr","first_name":"Piotr","last_name":"Pander"},{"full_name":"Jakubik, Wiesław","first_name":"Wiesław","last_name":"Jakubik"},{"first_name":"Fernando B.","full_name":"Dias, Fernando B.","last_name":"Dias"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468","orcid":"0000-0002-2717-5076"},{"id":"171","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","first_name":"Uwe","orcid":"0000-0002-4476-223X"},{"full_name":"Krzywiecki, Maciej","first_name":"Maciej","last_name":"Krzywiecki"}],"issue":"124","date_updated":"2023-04-20T16:07:15Z","page":"6090-6102","_id":"17066","language":[{"iso":"eng"}],"type":"journal_article","year":"2020","publication_identifier":{"issn":["1932-7447","1932-7455"]},"status":"public","date_created":"2020-05-29T09:51:10Z","publication":"The Journal of Physical Chemistry C"},{"publication":"Physical Review Research","date_created":"2020-05-29T09:58:08Z","year":"2020","type":"journal_article","publication_identifier":{"issn":["2643-1564"]},"language":[{"iso":"eng"}],"status":"public","_id":"17069","volume":2,"date_updated":"2023-04-20T16:05:57Z","issue":"2","title":"Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits","author":[{"last_name":"Biktagirov","id":"65612","full_name":"Biktagirov, Timur","first_name":"Timur"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","id":"468"},{"orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","first_name":"Uwe","id":"171","last_name":"Gerstmann"}],"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"}],"intvolume":"         2","doi":"10.1103/physrevresearch.2.022024","citation":{"short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","mla":"Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” <i>Physical Review Research</i>, vol. 2, no. 2, 2020, doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>.","bibtex":"@article{Biktagirov_Schmidt_Gerstmann_2020, title={Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}, volume={2}, DOI={<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>}, number={2}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }","chicago":"Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” <i>Physical Review Research</i> 2, no. 2 (2020). <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">https://doi.org/10.1103/physrevresearch.2.022024</a>.","ieee":"T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” <i>Physical Review Research</i>, vol. 2, no. 2, 2020, doi: <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>.","ama":"Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>. 2020;2(2). doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>","apa":"Biktagirov, T., Schmidt, W. G., &#38; Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>, <i>2</i>(2). <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">https://doi.org/10.1103/physrevresearch.2.022024</a>"},"user_id":"16199","publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}]},{"publication_status":"published","user_id":"16199","citation":{"mla":"Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” <i>Physical Review Research</i>, 2020, doi:<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>.","bibtex":"@article{Biktagirov_Schmidt_Gerstmann_2020, title={Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}, DOI={<a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }","short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020).","apa":"Biktagirov, T., Schmidt, W. G., &#38; Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>. <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">https://doi.org/10.1103/physrevresearch.2.022024</a>","ama":"Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. <i>Physical Review Research</i>. 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Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” <i>Physical Review Research</i>, 2020, doi: <a href=\"https://doi.org/10.1103/physrevresearch.2.022024\">10.1103/physrevresearch.2.022024</a>."},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"author":[{"first_name":"Timur","full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","id":"468","orcid":"0000-0002-2717-5076"},{"orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","first_name":"Uwe","last_name":"Gerstmann","id":"171"}],"title":"Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits","doi":"10.1103/physrevresearch.2.022024","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"19194","date_updated":"2023-04-20T16:08:20Z","date_created":"2020-09-09T09:22:14Z","publication":"Physical Review Research","status":"public","language":[{"iso":"eng"}],"type":"journal_article","year":"2020","publication_identifier":{"issn":["2643-1564"]}},{"_id":"19193","page":"9099-9113","date_updated":"2023-04-20T16:08:01Z","publication":"Langmuir","date_created":"2020-09-09T09:18:57Z","status":"public","publication_identifier":{"issn":["0743-7463","1520-5827"]},"year":"2020","type":"journal_article","language":[{"iso":"eng"}],"user_id":"16199","publication_status":"published","citation":{"mla":"Niederhausen, Jens, et al. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” <i>Langmuir</i>, 2020, pp. 9099–113, doi:<a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">10.1021/acs.langmuir.0c01154</a>.","bibtex":"@article{Niederhausen_MacQueen_Lips_Aldahhak_Schmidt_Gerstmann_2020, title={Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon}, DOI={<a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">10.1021/acs.langmuir.0c01154</a>}, journal={Langmuir}, author={Niederhausen, Jens and MacQueen, Rowan W. and Lips, Klaus and Aldahhak, Hazem and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020}, pages={9099–9113} }","ama":"Niederhausen J, MacQueen RW, Lips K, Aldahhak H, Schmidt WG, Gerstmann U. Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. <i>Langmuir</i>. Published online 2020:9099-9113. doi:<a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">10.1021/acs.langmuir.0c01154</a>","apa":"Niederhausen, J., MacQueen, R. W., Lips, K., Aldahhak, H., Schmidt, W. G., &#38; Gerstmann, U. (2020). Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. <i>Langmuir</i>, 9099–9113. <a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">https://doi.org/10.1021/acs.langmuir.0c01154</a>","short":"J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 9099–9113.","chicago":"Niederhausen, Jens, Rowan W. MacQueen, Klaus Lips, Hazem Aldahhak, Wolf Gero Schmidt, and Uwe Gerstmann. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” <i>Langmuir</i>, 2020, 9099–9113. <a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">https://doi.org/10.1021/acs.langmuir.0c01154</a>.","ieee":"J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” <i>Langmuir</i>, pp. 9099–9113, 2020, doi: <a href=\"https://doi.org/10.1021/acs.langmuir.0c01154\">10.1021/acs.langmuir.0c01154</a>."},"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"author":[{"full_name":"Niederhausen, Jens","first_name":"Jens","last_name":"Niederhausen"},{"last_name":"MacQueen","full_name":"MacQueen, Rowan W.","first_name":"Rowan W."},{"first_name":"Klaus","full_name":"Lips, Klaus","last_name":"Lips"},{"last_name":"Aldahhak","first_name":"Hazem","full_name":"Aldahhak, Hazem"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"orcid":"0000-0002-4476-223X","first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann"}],"title":"Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon","doi":"10.1021/acs.langmuir.0c01154","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"}]},{"title":"Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory","author":[{"last_name":"Krenz","id":"52309","first_name":"Marvin","full_name":"Krenz, Marvin"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"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"}],"doi":"10.1021/acsomega.0c03483","citation":{"ieee":"M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” <i>ACS Omega</i>, pp. 24057–24063, 2020, doi: <a href=\"https://doi.org/10.1021/acsomega.0c03483\">10.1021/acsomega.0c03483</a>.","chicago":"Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” <i>ACS Omega</i>, 2020, 24057–63. <a href=\"https://doi.org/10.1021/acsomega.0c03483\">https://doi.org/10.1021/acsomega.0c03483</a>.","ama":"Krenz M, Gerstmann U, Schmidt WG. Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. <i>ACS Omega</i>. Published online 2020:24057-24063. doi:<a href=\"https://doi.org/10.1021/acsomega.0c03483\">10.1021/acsomega.0c03483</a>","apa":"Krenz, M., Gerstmann, U., &#38; Schmidt, W. G. (2020). Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. <i>ACS Omega</i>, 24057–24063. <a href=\"https://doi.org/10.1021/acsomega.0c03483\">https://doi.org/10.1021/acsomega.0c03483</a>","short":"M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.","bibtex":"@article{Krenz_Gerstmann_Schmidt_2020, title={Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory}, DOI={<a href=\"https://doi.org/10.1021/acsomega.0c03483\">10.1021/acsomega.0c03483</a>}, journal={ACS Omega}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2020}, pages={24057–24063} }","mla":"Krenz, Marvin, et al. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” <i>ACS Omega</i>, 2020, pp. 24057–63, doi:<a href=\"https://doi.org/10.1021/acsomega.0c03483\">10.1021/acsomega.0c03483</a>."},"publication_status":"published","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"date_created":"2020-09-24T11:10:47Z","publication":"ACS Omega","language":[{"iso":"eng"}],"type":"journal_article","publication_identifier":{"issn":["2470-1343","2470-1343"]},"year":"2020","status":"public","_id":"19654","page":"24057-24063","date_updated":"2023-04-20T16:06:43Z"},{"date_created":"2023-01-26T16:09:47Z","publication":"Physical Review B","publisher":"American Physical Society (APS)","language":[{"iso":"eng"}],"type":"journal_article","year":"2020","publication_identifier":{"issn":["2469-9950","2469-9969"]},"status":"public","_id":"40444","volume":101,"article_number":"184108","issue":"18","date_updated":"2023-04-20T16:11:11Z","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","author":[{"first_name":"H. J.","full_name":"von Bardeleben, H. J.","last_name":"von Bardeleben"},{"first_name":"E.","full_name":"Rauls, E.","last_name":"Rauls"},{"full_name":"Gerstmann, Uwe","first_name":"Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"}],"project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - B03: TRR 142 - Subproject B03","_id":"68"}],"doi":"10.1103/physrevb.101.184108","intvolume":"       101","citation":{"ieee":"H. J. von Bardeleben, E. Rauls, and U. Gerstmann, “Carbon vacancy-related centers in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;mml:mi&#62;C&#60;/mml:mi&#62;&#60;/mml:math&#62;-silicon carbide: Negative-&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mi&#62;U&#60;/mml:mi&#62;&#60;/mml:math&#62; properties and structural transformation,” <i>Physical Review B</i>, vol. 101, no. 18, Art. no. 184108, 2020, doi: <a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>.","chicago":"Bardeleben, H. J. von, E. Rauls, and Uwe Gerstmann. “Carbon Vacancy-Related Centers in &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mn&#62;3&#60;/Mml:Mn&#62;&#60;mml:Mi&#62;C&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62;-Silicon Carbide: Negative-&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mi&#62;U&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62; Properties and Structural Transformation.” <i>Physical Review B</i> 101, no. 18 (2020). <a href=\"https://doi.org/10.1103/physrevb.101.184108\">https://doi.org/10.1103/physrevb.101.184108</a>.","ama":"von Bardeleben HJ, Rauls E, Gerstmann U. 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J., et al. “Carbon Vacancy-Related Centers in &#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mn&#62;3&#60;/Mml:Mn&#62;&#60;mml:Mi&#62;C&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62;-Silicon Carbide: Negative-&#60;mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"&#62;&#60;mml:Mi&#62;U&#60;/Mml:Mi&#62;&#60;/Mml:Math&#62; Properties and Structural Transformation.” <i>Physical Review B</i>, vol. 101, no. 18, 184108, American Physical Society (APS), 2020, doi:<a href=\"https://doi.org/10.1103/physrevb.101.184108\">10.1103/physrevb.101.184108</a>."},"publication_status":"published","user_id":"16199","department":[{"_id":"170"},{"_id":"295"},{"_id":"429"},{"_id":"15"},{"_id":"790"},{"_id":"35"}]},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"publication_status":"published","citation":{"short":"M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. 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