[{"publication":"Computer Methods in Applied Mechanics and Engineering","department":[{"_id":"952"},{"_id":"321"}],"type":"journal_article","date_created":"2025-12-03T13:10:35Z","intvolume":"       293","date_updated":"2025-12-03T13:11:24Z","publication_status":"published","author":[{"full_name":"Ostwald, Richard","first_name":"Richard","orcid":"0000-0003-2147-8444","last_name":"Ostwald","id":"106876"},{"last_name":"Bartel","first_name":"Thorsten","full_name":"Bartel, Thorsten"},{"first_name":"Andreas","last_name":"Menzel","full_name":"Menzel, Andreas"}],"publication_identifier":{"issn":["0045-7825"]},"title":"An energy-barrier-based computational micro-sphere model for phase-transformations interacting with plasticity","year":"2015","doi":"10.1016/j.cma.2015.04.008","language":[{"iso":"eng"}],"quality_controlled":"1","citation":{"ama":"Ostwald R, Bartel T, Menzel A. An energy-barrier-based computational micro-sphere model for phase-transformations interacting with plasticity. <i>Computer Methods in Applied Mechanics and Engineering</i>. 2015;293:232-265. doi:<a href=\"https://doi.org/10.1016/j.cma.2015.04.008\">10.1016/j.cma.2015.04.008</a>","bibtex":"@article{Ostwald_Bartel_Menzel_2015, title={An energy-barrier-based computational micro-sphere model for phase-transformations interacting with plasticity}, volume={293}, DOI={<a href=\"https://doi.org/10.1016/j.cma.2015.04.008\">10.1016/j.cma.2015.04.008</a>}, journal={Computer Methods in Applied Mechanics and Engineering}, publisher={Elsevier BV}, author={Ostwald, Richard and Bartel, Thorsten and Menzel, Andreas}, year={2015}, pages={232–265} }","mla":"Ostwald, Richard, et al. “An Energy-Barrier-Based Computational Micro-Sphere Model for Phase-Transformations Interacting with Plasticity.” <i>Computer Methods in Applied Mechanics and Engineering</i>, vol. 293, Elsevier BV, 2015, pp. 232–65, doi:<a href=\"https://doi.org/10.1016/j.cma.2015.04.008\">10.1016/j.cma.2015.04.008</a>.","chicago":"Ostwald, Richard, Thorsten Bartel, and Andreas Menzel. “An Energy-Barrier-Based Computational Micro-Sphere Model for Phase-Transformations Interacting with Plasticity.” <i>Computer Methods in Applied Mechanics and Engineering</i> 293 (2015): 232–65. <a href=\"https://doi.org/10.1016/j.cma.2015.04.008\">https://doi.org/10.1016/j.cma.2015.04.008</a>.","short":"R. Ostwald, T. Bartel, A. Menzel, Computer Methods in Applied Mechanics and Engineering 293 (2015) 232–265.","apa":"Ostwald, R., Bartel, T., &#38; Menzel, A. (2015). An energy-barrier-based computational micro-sphere model for phase-transformations interacting with plasticity. <i>Computer Methods in Applied Mechanics and Engineering</i>, <i>293</i>, 232–265. <a href=\"https://doi.org/10.1016/j.cma.2015.04.008\">https://doi.org/10.1016/j.cma.2015.04.008</a>","ieee":"R. Ostwald, T. Bartel, and A. Menzel, “An energy-barrier-based computational micro-sphere model for phase-transformations interacting with plasticity,” <i>Computer Methods in Applied Mechanics and Engineering</i>, vol. 293, pp. 232–265, 2015, doi: <a href=\"https://doi.org/10.1016/j.cma.2015.04.008\">10.1016/j.cma.2015.04.008</a>."},"status":"public","volume":293,"user_id":"85414","_id":"62783","publisher":"Elsevier BV","page":"232-265"},{"doi":"10.1039/c4ta05407e","language":[{"iso":"eng"}],"intvolume":"         3","article_type":"original","date_updated":"2025-12-03T16:34:56Z","publication_status":"published","author":[{"id":"116779","orcid":"0000-0001-6883-5424","last_name":"Linnemann","first_name":"Julia","full_name":"Linnemann, Julia"},{"full_name":"Giorgio, J.","last_name":"Giorgio","first_name":"J."},{"last_name":"Wagner","first_name":"K.","full_name":"Wagner, K."},{"full_name":"Mathieson, G.","last_name":"Mathieson","first_name":"G."},{"first_name":"G. G.","last_name":"Wallace","full_name":"Wallace, G. G."},{"full_name":"Officer, D. L.","last_name":"Officer","first_name":"D. L."}],"publication_identifier":{"issn":["2050-7488","2050-7496"]},"year":"2015","title":"A simple one step process for enhancement of titanium foil dye sensitised solar cell anodes","department":[{"_id":"985"}],"keyword":["dye sensitized solar cells","DSSCs"],"type":"journal_article","date_created":"2025-12-03T15:55:21Z","abstract":[{"lang":"eng","text":"The photo-conversion efficiency and stability of back-illuminated dye sensitised solar cells with titanium foil based photoanodes are enhanced by a simple nitric acid treatment through which the foil is passivated. This treatment changes the morphology of the titanium foil and increases its electrochemical double layer capacitance."}],"extern":"1","publication":"Journal of Materials Chemistry A","issue":"7","volume":3,"user_id":"116779","_id":"62811","publisher":"Royal Society of Chemistry (RSC)","page":"3266-3270","status":"public","quality_controlled":"1","citation":{"ieee":"J. Linnemann, J. Giorgio, K. Wagner, G. Mathieson, G. G. Wallace, and D. L. Officer, “A simple one step process for enhancement of titanium foil dye sensitised solar cell anodes,” <i>Journal of Materials Chemistry A</i>, vol. 3, no. 7, pp. 3266–3270, 2015, doi: <a href=\"https://doi.org/10.1039/c4ta05407e\">10.1039/c4ta05407e</a>.","apa":"Linnemann, J., Giorgio, J., Wagner, K., Mathieson, G., Wallace, G. G., &#38; Officer, D. L. (2015). A simple one step process for enhancement of titanium foil dye sensitised solar cell anodes. <i>Journal of Materials Chemistry A</i>, <i>3</i>(7), 3266–3270. <a href=\"https://doi.org/10.1039/c4ta05407e\">https://doi.org/10.1039/c4ta05407e</a>","chicago":"Linnemann, Julia, J. Giorgio, K. Wagner, G. Mathieson, G. G. Wallace, and D. L. Officer. “A Simple One Step Process for Enhancement of Titanium Foil Dye Sensitised Solar Cell Anodes.” <i>Journal of Materials Chemistry A</i> 3, no. 7 (2015): 3266–70. <a href=\"https://doi.org/10.1039/c4ta05407e\">https://doi.org/10.1039/c4ta05407e</a>.","short":"J. Linnemann, J. Giorgio, K. Wagner, G. Mathieson, G.G. Wallace, D.L. Officer, Journal of Materials Chemistry A 3 (2015) 3266–3270.","mla":"Linnemann, Julia, et al. “A Simple One Step Process for Enhancement of Titanium Foil Dye Sensitised Solar Cell Anodes.” <i>Journal of Materials Chemistry A</i>, vol. 3, no. 7, Royal Society of Chemistry (RSC), 2015, pp. 3266–70, doi:<a href=\"https://doi.org/10.1039/c4ta05407e\">10.1039/c4ta05407e</a>.","bibtex":"@article{Linnemann_Giorgio_Wagner_Mathieson_Wallace_Officer_2015, title={A simple one step process for enhancement of titanium foil dye sensitised solar cell anodes}, volume={3}, DOI={<a href=\"https://doi.org/10.1039/c4ta05407e\">10.1039/c4ta05407e</a>}, number={7}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Linnemann, Julia and Giorgio, J. and Wagner, K. and Mathieson, G. and Wallace, G. G. and Officer, D. L.}, year={2015}, pages={3266–3270} }","ama":"Linnemann J, Giorgio J, Wagner K, Mathieson G, Wallace GG, Officer DL. A simple one step process for enhancement of titanium foil dye sensitised solar cell anodes. <i>Journal of Materials Chemistry A</i>. 2015;3(7):3266-3270. doi:<a href=\"https://doi.org/10.1039/c4ta05407e\">10.1039/c4ta05407e</a>"}},{"type":"journal_article","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"file":[{"creator":"schindlm","description":"© 2015 IOP Publishing Ltd","date_created":"2020-08-28T14:24:23Z","relation":"main_file","date_updated":"2020-08-30T14:46:56Z","file_name":"Friedrich_2015_J._Phys. _Condens._Matter_27_385402.pdf","file_size":1793430,"access_level":"closed","title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory","file_id":"18578","content_type":"application/pdf"}],"date_created":"2019-05-29T08:41:18Z","abstract":[{"text":"The vibrational properties of stoichiometric LiNbO3 are analyzed within density-functional perturbation theory in order to obtain the complete phonon dispersion of the material. The phonon density of states of the ferroelectric (paraelectric) phase shows two (one) distinct band gaps separating the high-frequency (~800 cm−1) optical branches from the continuum of acoustic and lower optical phonon states. This result leads to specific heat capacites in close agreement with experimental measurements in the range 0–350 K and a Debye temperature of 574 K. The calculated zero-point renormalization of the electronic Kohn–Sham eigenvalues reveals a strong dependence on the phonon wave vectors, especially near Γ. Integrated over all phonon modes, our results indicate a vibrational correction of the electronic band gap of 0.41 eV at 0 K, which is in excellent agreement with the extrapolated temperature-dependent measurements.","lang":"eng"}],"issue":"38","publication":"Journal of Physics: Condensed Matter","pmid":"1","doi":"10.1088/0953-8984/27/38/385402","article_number":"385402","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2025-12-05T10:00:42Z","article_type":"original","intvolume":"        27","year":"2015","title":"Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory","publication_identifier":{"eissn":["1361-648X"],"issn":["0953-8984"]},"author":[{"last_name":"Friedrich","first_name":"Michael","full_name":"Friedrich, Michael"},{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno","id":"458"}],"external_id":{"isi":["000362549700004"],"pmid":["26337951"]},"quality_controlled":"1","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"file_date_updated":"2020-08-30T14:46:56Z","isi":"1","citation":{"chicago":"Friedrich, Michael, Arthur Riefer, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” <i>Journal of Physics: Condensed Matter</i> 27, no. 38 (2015). <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">https://doi.org/10.1088/0953-8984/27/38/385402</a>.","short":"M. Friedrich, A. Riefer, S. Sanna, W.G. Schmidt, A. Schindlmayr, Journal of Physics: Condensed Matter 27 (2015).","ieee":"M. Friedrich, A. Riefer, S. Sanna, W. G. Schmidt, and A. Schindlmayr, “Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory,” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 38, Art. no. 385402, 2015, doi: <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>.","apa":"Friedrich, M., Riefer, A., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2015). Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. <i>Journal of Physics: Condensed Matter</i>, <i>27</i>(38), Article 385402. <a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">https://doi.org/10.1088/0953-8984/27/38/385402</a>","bibtex":"@article{Friedrich_Riefer_Sanna_Schmidt_Schindlmayr_2015, title={Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory}, volume={27}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>}, number={38385402}, journal={Journal of Physics: Condensed Matter}, publisher={IOP Publishing}, author={Friedrich, Michael and Riefer, Arthur and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2015} }","ama":"Friedrich M, Riefer A, Sanna S, Schmidt WG, Schindlmayr A. Phonon dispersion and zero-point renormalization of LiNbO3 from density-functional perturbation theory. <i>Journal of Physics: Condensed Matter</i>. 2015;27(38). doi:<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>","mla":"Friedrich, Michael, et al. “Phonon Dispersion and Zero-Point Renormalization of LiNbO3 from Density-Functional Perturbation Theory.” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 38, 385402, IOP Publishing, 2015, doi:<a href=\"https://doi.org/10.1088/0953-8984/27/38/385402\">10.1088/0953-8984/27/38/385402</a>."},"user_id":"16199","ddc":["530"],"volume":27,"publisher":"IOP Publishing","_id":"10030","has_accepted_license":"1","status":"public"},{"date_created":"2019-09-30T12:31:01Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"},{"_id":"230"},{"_id":"27"}],"publication":"Physical Review B","issue":"22","citation":{"ama":"Müllegger S, Rauls E, Gerstmann U, et al. Mechanism for nuclear and electron spin excitation by radio frequency current. <i>Physical Review B</i>. 2015;92(22). doi:<a href=\"https://doi.org/10.1103/physrevb.92.220418\">10.1103/physrevb.92.220418</a>","bibtex":"@article{Müllegger_Rauls_Gerstmann_Tebi_Serrano_Wiespointner-Baumgarthuber_Schmidt_Koch_2015, title={Mechanism for nuclear and electron spin excitation by radio frequency current}, volume={92}, DOI={<a href=\"https://doi.org/10.1103/physrevb.92.220418\">10.1103/physrevb.92.220418</a>}, number={22}, journal={Physical Review B}, author={Müllegger, Stefan and Rauls, Eva and Gerstmann, Uwe and Tebi, Stefano and Serrano, Giulia and Wiespointner-Baumgarthuber, Stefan and Schmidt, Wolf Gero and Koch, Reinhold}, year={2015} }","mla":"Müllegger, Stefan, et al. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” <i>Physical Review B</i>, vol. 92, no. 22, 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.92.220418\">10.1103/physrevb.92.220418</a>.","chicago":"Müllegger, Stefan, Eva Rauls, Uwe Gerstmann, Stefano Tebi, Giulia Serrano, Stefan Wiespointner-Baumgarthuber, Wolf Gero Schmidt, and Reinhold Koch. “Mechanism for Nuclear and Electron Spin Excitation by Radio Frequency Current.” <i>Physical Review B</i> 92, no. 22 (2015). <a href=\"https://doi.org/10.1103/physrevb.92.220418\">https://doi.org/10.1103/physrevb.92.220418</a>.","short":"S. Müllegger, E. Rauls, U. Gerstmann, S. Tebi, G. Serrano, S. Wiespointner-Baumgarthuber, W.G. Schmidt, R. Koch, Physical Review B 92 (2015).","apa":"Müllegger, S., Rauls, E., Gerstmann, U., Tebi, S., Serrano, G., Wiespointner-Baumgarthuber, S., Schmidt, W. G., &#38; Koch, R. (2015). Mechanism for nuclear and electron spin excitation by radio frequency current. <i>Physical Review B</i>, <i>92</i>(22). <a href=\"https://doi.org/10.1103/physrevb.92.220418\">https://doi.org/10.1103/physrevb.92.220418</a>","ieee":"S. Müllegger <i>et al.</i>, “Mechanism for nuclear and electron spin excitation by radio frequency current,” <i>Physical Review B</i>, vol. 92, no. 22, 2015, doi: <a href=\"https://doi.org/10.1103/physrevb.92.220418\">10.1103/physrevb.92.220418</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"_id":"13493","user_id":"16199","doi":"10.1103/physrevb.92.220418","volume":92,"status":"public","title":"Mechanism for nuclear and electron spin excitation by radio frequency current","year":"2015","author":[{"full_name":"Müllegger, Stefan","last_name":"Müllegger","first_name":"Stefan"},{"last_name":"Rauls","first_name":"Eva","full_name":"Rauls, Eva"},{"id":"171","first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe"},{"last_name":"Tebi","first_name":"Stefano","full_name":"Tebi, Stefano"},{"full_name":"Serrano, Giulia","first_name":"Giulia","last_name":"Serrano"},{"first_name":"Stefan","last_name":"Wiespointner-Baumgarthuber","full_name":"Wiespointner-Baumgarthuber, Stefan"},{"id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"first_name":"Reinhold","last_name":"Koch","full_name":"Koch, Reinhold"}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"publication_status":"published","date_updated":"2025-12-05T10:20:23Z","intvolume":"        92"},{"citation":{"bibtex":"@article{Edler_Miccoli_Demuth_Pfnür_Wippermann_Lücke_Schmidt_Tegenkamp_2015, title={Interwire coupling forIn(4×1)/Si(111) probed by surface transport}, volume={92}, DOI={<a href=\"https://doi.org/10.1103/physrevb.92.085426\">10.1103/physrevb.92.085426</a>}, number={8}, journal={Physical Review B}, author={Edler, F. and Miccoli, I. and Demuth, S. and Pfnür, H. and Wippermann, S. and Lücke, A. and Schmidt, Wolf Gero and Tegenkamp, C.}, year={2015} }","chicago":"Edler, F., I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, Wolf Gero Schmidt, and C. Tegenkamp. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.” <i>Physical Review B</i> 92, no. 8 (2015). <a href=\"https://doi.org/10.1103/physrevb.92.085426\">https://doi.org/10.1103/physrevb.92.085426</a>.","short":"F. Edler, I. Miccoli, S. Demuth, H. Pfnür, S. Wippermann, A. Lücke, W.G. Schmidt, C. Tegenkamp, Physical Review B 92 (2015).","ama":"Edler F, Miccoli I, Demuth S, et al. Interwire coupling forIn(4×1)/Si(111) probed by surface transport. <i>Physical Review B</i>. 2015;92(8). doi:<a href=\"https://doi.org/10.1103/physrevb.92.085426\">10.1103/physrevb.92.085426</a>","ieee":"F. Edler <i>et al.</i>, “Interwire coupling forIn(4×1)/Si(111) probed by surface transport,” <i>Physical Review B</i>, vol. 92, no. 8, 2015, doi: <a href=\"https://doi.org/10.1103/physrevb.92.085426\">10.1103/physrevb.92.085426</a>.","apa":"Edler, F., Miccoli, I., Demuth, S., Pfnür, H., Wippermann, S., Lücke, A., Schmidt, W. G., &#38; Tegenkamp, C. (2015). Interwire coupling forIn(4×1)/Si(111) probed by surface transport. <i>Physical Review B</i>, <i>92</i>(8). <a href=\"https://doi.org/10.1103/physrevb.92.085426\">https://doi.org/10.1103/physrevb.92.085426</a>","mla":"Edler, F., et al. “Interwire Coupling ForIn(4×1)/Si(111) Probed by Surface Transport.” <i>Physical Review B</i>, vol. 92, no. 8, 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.92.085426\">10.1103/physrevb.92.085426</a>."},"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"funded_apc":"1","_id":"13496","volume":92,"user_id":"16199","status":"public","date_created":"2019-09-30T12:44:24Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"type":"journal_article","issue":"8","publication":"Physical Review B","language":[{"iso":"eng"}],"doi":"10.1103/physrevb.92.085426","author":[{"last_name":"Edler","first_name":"F.","full_name":"Edler, F."},{"full_name":"Miccoli, I.","last_name":"Miccoli","first_name":"I."},{"full_name":"Demuth, S.","first_name":"S.","last_name":"Demuth"},{"full_name":"Pfnür, H.","last_name":"Pfnür","first_name":"H."},{"full_name":"Wippermann, S.","first_name":"S.","last_name":"Wippermann"},{"last_name":"Lücke","first_name":"A.","full_name":"Lücke, A."},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"},{"full_name":"Tegenkamp, C.","last_name":"Tegenkamp","first_name":"C."}],"publication_identifier":{"issn":["1098-0121","1550-235X"]},"title":"Interwire coupling forIn(4×1)/Si(111) probed by surface transport","year":"2015","intvolume":"        92","date_updated":"2025-12-05T10:18:45Z","publication_status":"published"},{"year":"2015","title":"Diindenoperylene adsorption on Cu(111) studied with density-functional theory","status":"public","author":[{"first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem","id":"26687"},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"},{"id":"468","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero"}],"publication_identifier":{"issn":["0039-6028"]},"publication_status":"published","date_updated":"2025-12-05T10:19:11Z","page":"260-265","language":[{"iso":"eng"}],"_id":"13495","user_id":"16199","doi":"10.1016/j.susc.2015.03.007","publication":"Surface Science","citation":{"chicago":"Aldahhak, Hazem, E. Rauls, and Wolf Gero Schmidt. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” <i>Surface Science</i>, 2015, 260–65. <a href=\"https://doi.org/10.1016/j.susc.2015.03.007\">https://doi.org/10.1016/j.susc.2015.03.007</a>.","ama":"Aldahhak H, Rauls E, Schmidt WG. Diindenoperylene adsorption on Cu(111) studied with density-functional theory. <i>Surface Science</i>. Published online 2015:260-265. doi:<a href=\"https://doi.org/10.1016/j.susc.2015.03.007\">10.1016/j.susc.2015.03.007</a>","short":"H. Aldahhak, E. Rauls, W.G. Schmidt, Surface Science (2015) 260–265.","bibtex":"@article{Aldahhak_Rauls_Schmidt_2015, title={Diindenoperylene adsorption on Cu(111) studied with density-functional theory}, DOI={<a href=\"https://doi.org/10.1016/j.susc.2015.03.007\">10.1016/j.susc.2015.03.007</a>}, journal={Surface Science}, author={Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}, year={2015}, pages={260–265} }","apa":"Aldahhak, H., Rauls, E., &#38; Schmidt, W. G. (2015). Diindenoperylene adsorption on Cu(111) studied with density-functional theory. <i>Surface Science</i>, 260–265. <a href=\"https://doi.org/10.1016/j.susc.2015.03.007\">https://doi.org/10.1016/j.susc.2015.03.007</a>","mla":"Aldahhak, Hazem, et al. “Diindenoperylene Adsorption on Cu(111) Studied with Density-Functional Theory.” <i>Surface Science</i>, 2015, pp. 260–65, doi:<a href=\"https://doi.org/10.1016/j.susc.2015.03.007\">10.1016/j.susc.2015.03.007</a>.","ieee":"H. Aldahhak, E. Rauls, and W. G. Schmidt, “Diindenoperylene adsorption on Cu(111) studied with density-functional theory,” <i>Surface Science</i>, pp. 260–265, 2015, doi: <a href=\"https://doi.org/10.1016/j.susc.2015.03.007\">10.1016/j.susc.2015.03.007</a>."},"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2019-09-30T12:42:43Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}]},{"author":[{"full_name":"Aldahhak, Hazem","first_name":"Hazem","last_name":"Aldahhak"},{"last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."}],"publication_identifier":{"issn":["0039-6028"]},"year":"2015","title":"Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces","status":"public","date_updated":"2025-12-05T10:19:47Z","publication_status":"published","_id":"13494","language":[{"iso":"eng"}],"page":"278-281","doi":"10.1016/j.susc.2015.01.013","user_id":"16199","citation":{"ama":"Aldahhak H, Schmidt WG, Rauls E. 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Rauls. “Single PTCDA Molecules on Planar and Stepped KCl and NaCl(100) Surfaces.” <i>Surface Science</i>, 2015, 278–81. <a href=\"https://doi.org/10.1016/j.susc.2015.01.013\">https://doi.org/10.1016/j.susc.2015.01.013</a>.","apa":"Aldahhak, H., Schmidt, W. G., &#38; Rauls, E. (2015). Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces. <i>Surface Science</i>, 278–281. <a href=\"https://doi.org/10.1016/j.susc.2015.01.013\">https://doi.org/10.1016/j.susc.2015.01.013</a>","ieee":"H. Aldahhak, W. G. Schmidt, and E. Rauls, “Single PTCDA molecules on planar and stepped KCl and NaCl(100) surfaces,” <i>Surface Science</i>, pp. 278–281, 2015, doi: <a href=\"https://doi.org/10.1016/j.susc.2015.01.013\">10.1016/j.susc.2015.01.013</a>."},"publication":"Surface Science","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"date_created":"2019-09-30T12:40:38Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article"},{"status":"public","funded_apc":"1","_id":"13502","user_id":"16199","volume":91,"citation":{"mla":"Klein, C., et al. “Barrier-Free Subsurface Incorporation of 3d Metal Atoms into Bi(111) Films.” <i>Physical Review B</i>, vol. 91, no. 19, 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.91.195441\">10.1103/physrevb.91.195441</a>.","ama":"Klein C, Vollmers NJ, Gerstmann U, et al. 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Rauls, “Structure formation in diindenoperylene thin films on copper(111),” <i>Physical Chemistry Chemical Physics</i>, vol. 17, pp. 8776–8783, 2015, doi: <a href=\"https://doi.org/10.1039/c4cp05271d\">10.1039/c4cp05271d</a>.","mla":"Aldahhak, Hazem, et al. “Structure Formation in Diindenoperylene Thin Films on Copper(111).” <i>Physical Chemistry Chemical Physics</i>, vol. 17, 2015, pp. 8776–83, doi:<a href=\"https://doi.org/10.1039/c4cp05271d\">10.1039/c4cp05271d</a>.","apa":"Aldahhak, H., Matencio, S., Barrena, E., Ocal, C., Schmidt, W. G., &#38; Rauls, E. (2015). Structure formation in diindenoperylene thin films on copper(111). <i>Physical Chemistry Chemical Physics</i>, <i>17</i>, 8776–8783. <a href=\"https://doi.org/10.1039/c4cp05271d\">https://doi.org/10.1039/c4cp05271d</a>","bibtex":"@article{Aldahhak_Matencio_Barrena_Ocal_Schmidt_Rauls_2015, title={Structure formation in diindenoperylene thin films on copper(111)}, volume={17}, DOI={<a href=\"https://doi.org/10.1039/c4cp05271d\">10.1039/c4cp05271d</a>}, journal={Physical Chemistry Chemical Physics}, author={Aldahhak, Hazem and Matencio, S. and Barrena, E. and Ocal, C. and Schmidt, Wolf Gero and Rauls, E.}, year={2015}, pages={8776–8783} }","chicago":"Aldahhak, Hazem, S. Matencio, E. Barrena, C. Ocal, Wolf Gero Schmidt, and E. Rauls. “Structure Formation in Diindenoperylene Thin Films on Copper(111).” <i>Physical Chemistry Chemical Physics</i> 17 (2015): 8776–83. <a href=\"https://doi.org/10.1039/c4cp05271d\">https://doi.org/10.1039/c4cp05271d</a>.","short":"H. Aldahhak, S. Matencio, E. 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Structure formation in diindenoperylene thin films on copper(111). <i>Physical Chemistry Chemical Physics</i>. 2015;17:8776-8783. doi:<a href=\"https://doi.org/10.1039/c4cp05271d\">10.1039/c4cp05271d</a>"},"abstract":[{"text":"<p>First-principles calculations were combined with scanning tunneling microscopy (STM) measurements to analyze the adsorption of diindenoperylene (DIP) molecules on Cu(111) surfaces.</p>","lang":"eng"}],"page":"8776-8783","language":[{"iso":"eng"}],"_id":"13505","doi":"10.1039/c4cp05271d","user_id":"16199","volume":17,"title":"Structure formation in diindenoperylene thin films on copper(111)","year":"2015","status":"public","publication_identifier":{"issn":["1463-9076","1463-9084"]},"author":[{"id":"26687","full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"},{"last_name":"Matencio","first_name":"S.","full_name":"Matencio, S."},{"last_name":"Barrena","first_name":"E.","full_name":"Barrena, E."},{"last_name":"Ocal","first_name":"C.","full_name":"Ocal, C."},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","id":"468"},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"}],"date_updated":"2025-12-05T10:36:44Z","publication_status":"published","intvolume":"        17"},{"_id":"13506","language":[{"iso":"eng"}],"volume":91,"doi":"10.1103/physrevb.91.094109","user_id":"16199","publication_identifier":{"issn":["1098-0121","1550-235X"]},"author":[{"last_name":"Sanson","first_name":"A.","full_name":"Sanson, A."},{"last_name":"Zaltron","first_name":"A.","full_name":"Zaltron, A."},{"last_name":"Argiolas","first_name":"N.","full_name":"Argiolas, N."},{"first_name":"C.","last_name":"Sada","full_name":"Sada, C."},{"last_name":"Bazzan","first_name":"M.","full_name":"Bazzan, M."},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt"},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."}],"year":"2015","title":"Polaronic deformation at theFe2+/3+impurity site inFe:LiNbO3crystals","status":"public","intvolume":"        91","date_updated":"2025-12-05T10:36:22Z","publication_status":"published","date_created":"2019-09-30T13:19:05Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"429"}],"type":"journal_article","citation":{"short":"A. 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Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT. <i>The Journal of Physical Chemistry B</i>. 2015;119:6481-6491. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.5b03615\">10.1021/acs.jpcb.5b03615</a>","short":"A. Lücke, W.G. Schmidt, E. Rauls, F. Ortmann, U. Gerstmann, The Journal of Physical Chemistry B 119 (2015) 6481–6491.","chicago":"Lücke, A., Wolf Gero Schmidt, E. Rauls, F. Ortmann, and Uwe Gerstmann. “Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT.” <i>The Journal of Physical Chemistry B</i> 119 (2015): 6481–91. <a href=\"https://doi.org/10.1021/acs.jpcb.5b03615\">https://doi.org/10.1021/acs.jpcb.5b03615</a>.","ieee":"A. Lücke, W. G. Schmidt, E. Rauls, F. Ortmann, and U. 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Matencio, E. Barrena, C. Ocal, Wolf Gero Schmidt, and E. Rauls. “Structure Formation in Diindenoperylene Thin Films on Copper(111).” <i>Physical Chemistry Chemical Physics</i> 17 (2015): 8776–83. <a href=\"https://doi.org/10.1039/c4cp05271d\">https://doi.org/10.1039/c4cp05271d</a>.","short":"H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W.G. Schmidt, E. Rauls, Physical Chemistry Chemical Physics 17 (2015) 8776–8783.","apa":"Aldahhak, H., Matencio, S., Barrena, E., Ocal, C., Schmidt, W. G., &#38; Rauls, E. (2015). Structure formation in diindenoperylene thin films on copper(111). <i>Physical Chemistry Chemical Physics</i>, <i>17</i>, 8776–8783. <a href=\"https://doi.org/10.1039/c4cp05271d\">https://doi.org/10.1039/c4cp05271d</a>","ieee":"H. Aldahhak, S. Matencio, E. Barrena, C. Ocal, W. G. Schmidt, and E. Rauls, “Structure formation in diindenoperylene thin films on copper(111),” <i>Physical Chemistry Chemical Physics</i>, vol. 17, pp. 8776–8783, 2015, doi: <a href=\"https://doi.org/10.1039/c4cp05271d\">10.1039/c4cp05271d</a>.","ama":"Aldahhak H, Matencio S, Barrena E, Ocal C, Schmidt WG, Rauls E. Structure formation in diindenoperylene thin films on copper(111). <i>Physical Chemistry Chemical Physics</i>. 2015;17:8776-8783. doi:<a href=\"https://doi.org/10.1039/c4cp05271d\">10.1039/c4cp05271d</a>","bibtex":"@article{Aldahhak_Matencio_Barrena_Ocal_Schmidt_Rauls_2015, title={Structure formation in diindenoperylene thin films on copper(111)}, volume={17}, DOI={<a href=\"https://doi.org/10.1039/c4cp05271d\">10.1039/c4cp05271d</a>}, journal={Physical Chemistry Chemical Physics}, author={Aldahhak, Hazem and Matencio, S. and Barrena, E. and Ocal, C. and Schmidt, Wolf Gero and Rauls, E.}, year={2015}, pages={8776–8783} }","mla":"Aldahhak, Hazem, et al. “Structure Formation in Diindenoperylene Thin Films on Copper(111).” <i>Physical Chemistry Chemical Physics</i>, vol. 17, 2015, pp. 8776–83, doi:<a href=\"https://doi.org/10.1039/c4cp05271d\">10.1039/c4cp05271d</a>."},"abstract":[{"text":"<p>First-principles calculations were combined with scanning tunneling microscopy (STM) measurements to analyze the adsorption of diindenoperylene (DIP) molecules on Cu(111) surfaces.</p>","lang":"eng"}],"page":"8776-8783","_id":"13503","language":[{"iso":"eng"}],"user_id":"16199","doi":"10.1039/c4cp05271d","volume":17,"status":"public","title":"Structure formation in diindenoperylene thin films on copper(111)","year":"2015","author":[{"first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"},{"full_name":"Matencio, S.","last_name":"Matencio","first_name":"S."},{"full_name":"Barrena, E.","last_name":"Barrena","first_name":"E."},{"first_name":"C.","last_name":"Ocal","full_name":"Ocal, C."},{"full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468"},{"full_name":"Rauls, E.","first_name":"E.","last_name":"Rauls"}],"publication_identifier":{"issn":["1463-9076","1463-9084"]},"publication_status":"published","date_updated":"2025-12-05T10:37:42Z","intvolume":"        17"},{"intvolume":"       119","publication_status":"published","date_updated":"2025-12-05T10:39:10Z","publication_identifier":{"issn":["1932-7447","1932-7455"]},"author":[{"last_name":"Thissen","first_name":"Peter","full_name":"Thissen, Peter"},{"last_name":"Fuchs","first_name":"Ehud","full_name":"Fuchs, Ehud"},{"last_name":"Roodenko","first_name":"Katy","full_name":"Roodenko, Katy"},{"first_name":"Tatiana","last_name":"Peixoto","full_name":"Peixoto, Tatiana"},{"full_name":"Batchelor, Ben","last_name":"Batchelor","first_name":"Ben"},{"first_name":"Dennis","last_name":"Smith","full_name":"Smith, Dennis"},{"id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"Yves","last_name":"Chabal","full_name":"Chabal, Yves"}],"year":"2015","title":"Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol","status":"public","volume":119,"user_id":"16199","doi":"10.1021/acs.jpcc.5b03816","_id":"13499","language":[{"iso":"eng"}],"page":"16947-16953","citation":{"ieee":"P. Thissen <i>et al.</i>, “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol,” <i>The Journal of Physical Chemistry C</i>, vol. 119, pp. 16947–16953, 2015, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.5b03816\">10.1021/acs.jpcc.5b03816</a>.","apa":"Thissen, P., Fuchs, E., Roodenko, K., Peixoto, T., Batchelor, B., Smith, D., Schmidt, W. G., &#38; Chabal, Y. (2015). Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol. <i>The Journal of Physical Chemistry C</i>, <i>119</i>, 16947–16953. <a href=\"https://doi.org/10.1021/acs.jpcc.5b03816\">https://doi.org/10.1021/acs.jpcc.5b03816</a>","chicago":"Thissen, Peter, Ehud Fuchs, Katy Roodenko, Tatiana Peixoto, Ben Batchelor, Dennis Smith, Wolf Gero Schmidt, and Yves Chabal. “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol.” <i>The Journal of Physical Chemistry C</i> 119 (2015): 16947–53. <a href=\"https://doi.org/10.1021/acs.jpcc.5b03816\">https://doi.org/10.1021/acs.jpcc.5b03816</a>.","short":"P. Thissen, E. Fuchs, K. Roodenko, T. Peixoto, B. Batchelor, D. Smith, W.G. Schmidt, Y. Chabal, The Journal of Physical Chemistry C 119 (2015) 16947–16953.","mla":"Thissen, Peter, et al. “Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol.” <i>The Journal of Physical Chemistry C</i>, vol. 119, 2015, pp. 16947–53, doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b03816\">10.1021/acs.jpcc.5b03816</a>.","bibtex":"@article{Thissen_Fuchs_Roodenko_Peixoto_Batchelor_Smith_Schmidt_Chabal_2015, title={Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol}, volume={119}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcc.5b03816\">10.1021/acs.jpcc.5b03816</a>}, journal={The Journal of Physical Chemistry C}, author={Thissen, Peter and Fuchs, Ehud and Roodenko, Katy and Peixoto, Tatiana and Batchelor, Ben and Smith, Dennis and Schmidt, Wolf Gero and Chabal, Yves}, year={2015}, pages={16947–16953} }","ama":"Thissen P, Fuchs E, Roodenko K, et al. Nanopatterning on H-Terminated Si(111) Explained as Dynamic Equilibrium of the Chemical Reaction with Methanol. <i>The Journal of Physical Chemistry C</i>. 2015;119:16947-16953. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.5b03816\">10.1021/acs.jpcc.5b03816</a>"},"publication":"The Journal of Physical Chemistry C","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"}],"type":"journal_article","date_created":"2019-09-30T12:50:03Z"},{"publication_identifier":{"issn":["1098-0121","1550-235X"]},"author":[{"full_name":"Landmann, M.","last_name":"Landmann","first_name":"M."},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Neumann, M. D.","first_name":"M. D.","last_name":"Neumann"},{"last_name":"Speiser","first_name":"E.","full_name":"Speiser, E."},{"full_name":"Esser, N.","first_name":"N.","last_name":"Esser"}],"year":"2015","status":"public","title":"GaNm-plane: Atomic structure, surface bands, and optical response","intvolume":"        91","publication_status":"published","date_updated":"2025-12-05T10:35:47Z","language":[{"iso":"eng"}],"_id":"13507","volume":91,"user_id":"16199","doi":"10.1103/physrevb.91.035302","citation":{"bibtex":"@article{Landmann_Rauls_Schmidt_Neumann_Speiser_Esser_2015, title={GaNm-plane: Atomic structure, surface bands, and optical response}, volume={91}, DOI={<a href=\"https://doi.org/10.1103/physrevb.91.035302\">10.1103/physrevb.91.035302</a>}, journal={Physical Review B}, author={Landmann, M. and Rauls, E. and Schmidt, Wolf Gero and Neumann, M. D. and Speiser, E. and Esser, N.}, year={2015} }","ama":"Landmann M, Rauls E, Schmidt WG, Neumann MD, Speiser E, Esser N. GaNm-plane: Atomic structure, surface bands, and optical response. <i>Physical Review B</i>. 2015;91. doi:<a href=\"https://doi.org/10.1103/physrevb.91.035302\">10.1103/physrevb.91.035302</a>","mla":"Landmann, M., et al. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” <i>Physical Review B</i>, vol. 91, 2015, doi:<a href=\"https://doi.org/10.1103/physrevb.91.035302\">10.1103/physrevb.91.035302</a>.","chicago":"Landmann, M., E. Rauls, Wolf Gero Schmidt, M. D. Neumann, E. Speiser, and N. Esser. “GaNm-Plane: Atomic Structure, Surface Bands, and Optical Response.” <i>Physical Review B</i> 91 (2015). <a href=\"https://doi.org/10.1103/physrevb.91.035302\">https://doi.org/10.1103/physrevb.91.035302</a>.","short":"M. Landmann, E. Rauls, W.G. Schmidt, M.D. Neumann, E. Speiser, N. Esser, Physical Review B 91 (2015).","ieee":"M. Landmann, E. Rauls, W. G. Schmidt, M. D. Neumann, E. Speiser, and N. Esser, “GaNm-plane: Atomic structure, surface bands, and optical response,” <i>Physical Review B</i>, vol. 91, 2015, doi: <a href=\"https://doi.org/10.1103/physrevb.91.035302\">10.1103/physrevb.91.035302</a>.","apa":"Landmann, M., Rauls, E., Schmidt, W. G., Neumann, M. D., Speiser, E., &#38; Esser, N. (2015). GaNm-plane: Atomic structure, surface bands, and optical response. <i>Physical Review B</i>, <i>91</i>. <a href=\"https://doi.org/10.1103/physrevb.91.035302\">https://doi.org/10.1103/physrevb.91.035302</a>"},"publication":"Physical Review B","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B1","_id":"66"},{"_id":"69","name":"TRR 142 - Subproject B4"}],"date_created":"2019-09-30T13:24:00Z","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"type":"journal_article"},{"doi":"10.1002/jcc.23983","language":[{"iso":"eng"}],"publication_status":"published","date_updated":"2025-12-05T10:39:31Z","intvolume":"        36","title":"The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†","year":"2015","author":[{"first_name":"Martin","last_name":"Rohrmüller","full_name":"Rohrmüller, Martin"},{"full_name":"Hoffmann, Alexander","last_name":"Hoffmann","first_name":"Alexander"},{"full_name":"Thierfelder, Christian","last_name":"Thierfelder","first_name":"Christian"},{"first_name":"Sonja","last_name":"Herres-Pawlis","full_name":"Herres-Pawlis, Sonja"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468"}],"publication_identifier":{"issn":["0192-8651"]},"type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"date_created":"2019-09-30T12:48:40Z","issue":"21-22","publication":"Journal of Computational Chemistry","user_id":"16199","volume":36,"page":"1672-1685","funded_apc":"1","_id":"13498","status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"mla":"Rohrmüller, Martin, et al. “The Cu2O2torture Track for a Real-Life System: [Cu2(Btmgp)2O2]2+oxo and Peroxo Species in Density Functional Calculations†.” <i>Journal of Computational Chemistry</i>, vol. 36, no. 21–22, 2015, pp. 1672–85, doi:<a href=\"https://doi.org/10.1002/jcc.23983\">10.1002/jcc.23983</a>.","bibtex":"@article{Rohrmüller_Hoffmann_Thierfelder_Herres-Pawlis_Schmidt_2015, title={The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†}, volume={36}, DOI={<a href=\"https://doi.org/10.1002/jcc.23983\">10.1002/jcc.23983</a>}, number={21–22}, journal={Journal of Computational Chemistry}, author={Rohrmüller, Martin and Hoffmann, Alexander and Thierfelder, Christian and Herres-Pawlis, Sonja and Schmidt, Wolf Gero}, year={2015}, pages={1672–1685} }","ama":"Rohrmüller M, Hoffmann A, Thierfelder C, Herres-Pawlis S, Schmidt WG. The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†. <i>Journal of Computational Chemistry</i>. 2015;36(21-22):1672-1685. doi:<a href=\"https://doi.org/10.1002/jcc.23983\">10.1002/jcc.23983</a>","ieee":"M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, and W. G. Schmidt, “The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†,” <i>Journal of Computational Chemistry</i>, vol. 36, no. 21–22, pp. 1672–1685, 2015, doi: <a href=\"https://doi.org/10.1002/jcc.23983\">10.1002/jcc.23983</a>.","apa":"Rohrmüller, M., Hoffmann, A., Thierfelder, C., Herres-Pawlis, S., &#38; Schmidt, W. G. (2015). The Cu2O2torture track for a real-life system: [Cu2(btmgp)2O2]2+oxo and peroxo species in density functional calculations†. <i>Journal of Computational Chemistry</i>, <i>36</i>(21–22), 1672–1685. <a href=\"https://doi.org/10.1002/jcc.23983\">https://doi.org/10.1002/jcc.23983</a>","chicago":"Rohrmüller, Martin, Alexander Hoffmann, Christian Thierfelder, Sonja Herres-Pawlis, and Wolf Gero Schmidt. “The Cu2O2torture Track for a Real-Life System: [Cu2(Btmgp)2O2]2+oxo and Peroxo Species in Density Functional Calculations†.” <i>Journal of Computational Chemistry</i> 36, no. 21–22 (2015): 1672–85. <a href=\"https://doi.org/10.1002/jcc.23983\">https://doi.org/10.1002/jcc.23983</a>.","short":"M. Rohrmüller, A. Hoffmann, C. Thierfelder, S. Herres-Pawlis, W.G. Schmidt, Journal of Computational Chemistry 36 (2015) 1672–1685."}},{"volume":641,"user_id":"16199","doi":"10.1016/j.susc.2015.07.020","language":[{"iso":"eng"}],"_id":"13497","page":"231-236","intvolume":"       641","publication_status":"published","date_updated":"2025-12-05T10:39:53Z","author":[{"full_name":"Baghbanpourasl, Amirreza","first_name":"Amirreza","last_name":"Baghbanpourasl"},{"full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","id":"468"},{"full_name":"Denk, Mariella","first_name":"Mariella","last_name":"Denk"},{"last_name":"Cobet","first_name":"Christoph","full_name":"Cobet, Christoph"},{"full_name":"Hohage, Michael","last_name":"Hohage","first_name":"Michael"},{"full_name":"Zeppenfeld, Peter","last_name":"Zeppenfeld","first_name":"Peter"},{"last_name":"Hingerl","first_name":"Kurt","full_name":"Hingerl, Kurt"}],"publication_identifier":{"issn":["0039-6028"]},"status":"public","title":"Water adsorbate influence on the Cu(110) surface optical response","year":"2015","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"type":"journal_article","date_created":"2019-09-30T12:45:59Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"citation":{"ieee":"A. Baghbanpourasl <i>et al.</i>, “Water adsorbate influence on the Cu(110) surface optical response,” <i>Surface Science</i>, vol. 641, pp. 231–236, 2015, doi: <a href=\"https://doi.org/10.1016/j.susc.2015.07.020\">10.1016/j.susc.2015.07.020</a>.","apa":"Baghbanpourasl, A., Schmidt, W. G., Denk, M., Cobet, C., Hohage, M., Zeppenfeld, P., &#38; Hingerl, K. (2015). Water adsorbate influence on the Cu(110) surface optical response. <i>Surface Science</i>, <i>641</i>, 231–236. <a href=\"https://doi.org/10.1016/j.susc.2015.07.020\">https://doi.org/10.1016/j.susc.2015.07.020</a>","chicago":"Baghbanpourasl, Amirreza, Wolf Gero Schmidt, Mariella Denk, Christoph Cobet, Michael Hohage, Peter Zeppenfeld, and Kurt Hingerl. “Water Adsorbate Influence on the Cu(110) Surface Optical Response.” <i>Surface Science</i> 641 (2015): 231–36. <a href=\"https://doi.org/10.1016/j.susc.2015.07.020\">https://doi.org/10.1016/j.susc.2015.07.020</a>.","short":"A. Baghbanpourasl, W.G. Schmidt, M. Denk, C. Cobet, M. Hohage, P. Zeppenfeld, K. Hingerl, Surface Science 641 (2015) 231–236.","mla":"Baghbanpourasl, Amirreza, et al. “Water Adsorbate Influence on the Cu(110) Surface Optical Response.” <i>Surface Science</i>, vol. 641, 2015, pp. 231–36, doi:<a href=\"https://doi.org/10.1016/j.susc.2015.07.020\">10.1016/j.susc.2015.07.020</a>.","bibtex":"@article{Baghbanpourasl_Schmidt_Denk_Cobet_Hohage_Zeppenfeld_Hingerl_2015, title={Water adsorbate influence on the Cu(110) surface optical response}, volume={641}, DOI={<a href=\"https://doi.org/10.1016/j.susc.2015.07.020\">10.1016/j.susc.2015.07.020</a>}, journal={Surface Science}, author={Baghbanpourasl, Amirreza and Schmidt, Wolf Gero and Denk, Mariella and Cobet, Christoph and Hohage, Michael and Zeppenfeld, Peter and Hingerl, Kurt}, year={2015}, pages={231–236} }","ama":"Baghbanpourasl A, Schmidt WG, Denk M, et al. Water adsorbate influence on the Cu(110) surface optical response. <i>Surface Science</i>. 2015;641:231-236. doi:<a href=\"https://doi.org/10.1016/j.susc.2015.07.020\">10.1016/j.susc.2015.07.020</a>"},"publication":"Surface Science"},{"date_created":"2018-08-30T13:07:30Z","type":"journal_article","department":[{"_id":"15"},{"_id":"230"},{"_id":"35"},{"_id":"170"},{"_id":"429"}],"publication":"Nature Communications","issue":"1","abstract":[{"text":"Sources of single photons are key elements for applications in quantum information science.\r\nAmong the different sources available, semiconductor quantum dots excel with their\r\nintegrability in semiconductor on-chip solutions and the potential that photon emission can\r\nbe triggered on demand. Usually, the photon is emitted from a single-exciton ground state.\r\nPolarization of the photon and time of emission are either probabilistic or pre-determined by\r\nelectronic properties of the system. Here, we study the direct two-photon emission from the\r\nbiexciton. The two-photon emission is enabled by a laser pulse driving the system into a\r\nvirtual state inside the band gap. From this intermediate state, the single photon of interest\r\nis then spontaneously emitted. We show that emission through this higher-order\r\ntransition provides a versatile approach to generate a single photon. Through the driving\r\nlaser pulse, polarization state, frequency and emission time of the photon can be controlled\r\non-the-fly.","lang":"eng"}],"language":[{"iso":"eng"}],"doi":"10.1038/ncomms9473","year":"2015","title":"A quantum dot single-photon source with on-the-fly all-optical polarization control and timed emission","author":[{"first_name":"Dirk","last_name":"Heinze","full_name":"Heinze, Dirk"},{"full_name":"Breddermann, Dominik","last_name":"Breddermann","first_name":"Dominik"},{"id":"606","last_name":"Zrenner","first_name":"Artur","orcid":"0000-0002-5190-0944","full_name":"Zrenner, Artur"},{"id":"27271","orcid":"0000-0003-4042-4951","last_name":"Schumacher","first_name":"Stefan","full_name":"Schumacher, Stefan"}],"publication_identifier":{"issn":["2041-1723"]},"publication_status":"published","date_updated":"2025-12-05T14:45:38Z","article_type":"original","intvolume":"         6","citation":{"bibtex":"@article{Heinze_Breddermann_Zrenner_Schumacher_2015, title={A quantum dot single-photon source with on-the-fly all-optical polarization control and timed emission}, volume={6}, DOI={<a href=\"https://doi.org/10.1038/ncomms9473\">10.1038/ncomms9473</a>}, number={1}, journal={Nature Communications}, publisher={Springer Nature}, author={Heinze, Dirk and Breddermann, Dominik and Zrenner, Artur and Schumacher, Stefan}, year={2015} }","short":"D. Heinze, D. Breddermann, A. Zrenner, S. Schumacher, Nature Communications 6 (2015).","ama":"Heinze D, Breddermann D, Zrenner A, Schumacher S. A quantum dot single-photon source with on-the-fly all-optical polarization control and timed emission. <i>Nature Communications</i>. 2015;6(1). doi:<a href=\"https://doi.org/10.1038/ncomms9473\">10.1038/ncomms9473</a>","chicago":"Heinze, Dirk, Dominik Breddermann, Artur Zrenner, and Stefan Schumacher. “A Quantum Dot Single-Photon Source with on-the-Fly All-Optical Polarization Control and Timed Emission.” <i>Nature Communications</i> 6, no. 1 (2015). <a href=\"https://doi.org/10.1038/ncomms9473\">https://doi.org/10.1038/ncomms9473</a>.","ieee":"D. Heinze, D. Breddermann, A. Zrenner, and S. Schumacher, “A quantum dot single-photon source with on-the-fly all-optical polarization control and timed emission,” <i>Nature Communications</i>, vol. 6, no. 1, 2015, doi: <a href=\"https://doi.org/10.1038/ncomms9473\">10.1038/ncomms9473</a>.","apa":"Heinze, D., Breddermann, D., Zrenner, A., &#38; Schumacher, S. (2015). A quantum dot single-photon source with on-the-fly all-optical polarization control and timed emission. <i>Nature Communications</i>, <i>6</i>(1). <a href=\"https://doi.org/10.1038/ncomms9473\">https://doi.org/10.1038/ncomms9473</a>","mla":"Heinze, Dirk, et al. “A Quantum Dot Single-Photon Source with on-the-Fly All-Optical Polarization Control and Timed Emission.” <i>Nature Communications</i>, vol. 6, no. 1, Springer Nature, 2015, doi:<a href=\"https://doi.org/10.1038/ncomms9473\">10.1038/ncomms9473</a>."},"project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area A","_id":"54"},{"_id":"60","name":"TRR 142 - Subproject A3"},{"_id":"53","name":"TRR 142: Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}],"_id":"4330","publisher":"Springer Nature","user_id":"16199","volume":6,"status":"public"},{"article_number":"445501","language":[{"iso":"eng"}],"doi":"10.1088/0953-8984/27/44/445501","title":"Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling","year":"2015","author":[{"first_name":"Hong","last_name":"Liu","full_name":"Liu, Hong"},{"id":"10904","last_name":"Heinze","first_name":"Dirk Florian","full_name":"Heinze, Dirk Florian"},{"first_name":"Huynh","last_name":"Thanh Duc","full_name":"Thanh Duc, Huynh"},{"id":"27271","full_name":"Schumacher, Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","first_name":"Stefan"},{"id":"344","full_name":"Meier, Torsten","first_name":"Torsten","orcid":"0000-0001-8864-2072","last_name":"Meier"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","date_updated":"2025-12-05T14:48:46Z","intvolume":"        27","date_created":"2021-08-06T08:49:10Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"issue":"44","publication":"Journal of Physics: Condensed Matter","abstract":[{"lang":"eng","text":"The Kane–Mele model was previously used to describe effective spin–orbit couplings (SOCs) in graphene. Here we extend this model and also incorporate curvature effects to analyze the combined influence of SOC and curvature on the band structure of carbon nanotubes (CNTs). The extended model then reproduces the chirality-dependent asymmetric electron-hole splitting for semiconducting CNTs and in the band structure for metallic CNTs shows an opening of the band gap and a change of the Fermi wave vector with spin. For chiral semiconducting CNTs with large chiral angle we show that the spin-splitting configuration of bands near the Fermi energy depends on the value of $\\text{mod}(2n+m,3)$ ."}],"_id":"22946","user_id":"16199","volume":27,"status":"public","citation":{"mla":"Liu, Hong, et al. “Curvature Effects in the Band Structure of Carbon Nanotubes Including Spin–Orbit Coupling.” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 44, 445501, 2015, doi:<a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>.","bibtex":"@article{Liu_Heinze_Thanh Duc_Schumacher_Meier_2015, title={Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling}, volume={27}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>}, number={44445501}, journal={Journal of Physics: Condensed Matter}, author={Liu, Hong and Heinze, Dirk Florian and Thanh Duc, Huynh and Schumacher, Stefan and Meier, Torsten}, year={2015} }","ama":"Liu H, Heinze DF, Thanh Duc H, Schumacher S, Meier T. Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling. <i>Journal of Physics: Condensed Matter</i>. 2015;27(44). doi:<a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>","ieee":"H. Liu, D. F. Heinze, H. Thanh Duc, S. Schumacher, and T. Meier, “Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling,” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 44, Art. no. 445501, 2015, doi: <a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>.","apa":"Liu, H., Heinze, D. F., Thanh Duc, H., Schumacher, S., &#38; Meier, T. (2015). Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling. <i>Journal of Physics: Condensed Matter</i>, <i>27</i>(44), Article 445501. <a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">https://doi.org/10.1088/0953-8984/27/44/445501</a>","chicago":"Liu, Hong, Dirk Florian Heinze, Huynh Thanh Duc, Stefan Schumacher, and Torsten Meier. “Curvature Effects in the Band Structure of Carbon Nanotubes Including Spin–Orbit Coupling.” <i>Journal of Physics: Condensed Matter</i> 27, no. 44 (2015). <a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">https://doi.org/10.1088/0953-8984/27/44/445501</a>.","short":"H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015)."},"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"}]},{"publication_status":"published","date_updated":"2025-12-05T14:48:14Z","intvolume":"        27","title":"Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling","year":"2015","publication_identifier":{"issn":["0953-8984","1361-648X"]},"author":[{"last_name":"Liu","first_name":"Hong","full_name":"Liu, Hong"},{"id":"10904","full_name":"Heinze, Dirk Florian","last_name":"Heinze","first_name":"Dirk Florian"},{"first_name":"Huynh","last_name":"Thanh Duc","full_name":"Thanh Duc, Huynh"},{"id":"27271","first_name":"Stefan","orcid":"0000-0003-4042-4951","last_name":"Schumacher","full_name":"Schumacher, Stefan"},{"id":"344","orcid":"0000-0001-8864-2072","first_name":"Torsten","last_name":"Meier","full_name":"Meier, Torsten"}],"doi":"10.1088/0953-8984/27/44/445501","article_number":"445501","language":[{"iso":"eng"}],"publication":"Journal of Physics: Condensed Matter","issue":"44","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"297"},{"_id":"230"},{"_id":"35"},{"_id":"27"}],"date_created":"2019-10-18T08:55:01Z","status":"public","user_id":"16199","volume":27,"funded_apc":"1","_id":"13922","project":[{"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","_id":"52"}],"citation":{"bibtex":"@article{Liu_Heinze_Thanh Duc_Schumacher_Meier_2015, title={Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling}, volume={27}, DOI={<a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>}, number={44445501}, journal={Journal of Physics: Condensed Matter}, author={Liu, Hong and Heinze, Dirk Florian and Thanh Duc, Huynh and Schumacher, Stefan and Meier, Torsten}, year={2015} }","ama":"Liu H, Heinze DF, Thanh Duc H, Schumacher S, Meier T. Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling. <i>Journal of Physics: Condensed Matter</i>. 2015;27(44). doi:<a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>","mla":"Liu, Hong, et al. “Curvature Effects in the Band Structure of Carbon Nanotubes Including Spin–Orbit Coupling.” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 44, 445501, 2015, doi:<a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>.","short":"H. Liu, D.F. Heinze, H. Thanh Duc, S. Schumacher, T. Meier, Journal of Physics: Condensed Matter 27 (2015).","chicago":"Liu, Hong, Dirk Florian Heinze, Huynh Thanh Duc, Stefan Schumacher, and Torsten Meier. “Curvature Effects in the Band Structure of Carbon Nanotubes Including Spin–Orbit Coupling.” <i>Journal of Physics: Condensed Matter</i> 27, no. 44 (2015). <a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">https://doi.org/10.1088/0953-8984/27/44/445501</a>.","ieee":"H. Liu, D. F. Heinze, H. Thanh Duc, S. Schumacher, and T. Meier, “Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling,” <i>Journal of Physics: Condensed Matter</i>, vol. 27, no. 44, Art. no. 445501, 2015, doi: <a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">10.1088/0953-8984/27/44/445501</a>.","apa":"Liu, H., Heinze, D. F., Thanh Duc, H., Schumacher, S., &#38; Meier, T. (2015). Curvature effects in the band structure of carbon nanotubes including spin–orbit coupling. <i>Journal of Physics: Condensed Matter</i>, <i>27</i>(44), Article 445501. <a href=\"https://doi.org/10.1088/0953-8984/27/44/445501\">https://doi.org/10.1088/0953-8984/27/44/445501</a>"}}]