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Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II). <i>Journal of Computational Chemistry</i>. 2014;35(29-30):2146-2161. doi:<a href=\"https://doi.org/10.1002/jcc.23740\">10.1002/jcc.23740</a>","chicago":"Hoffmann, Alexander, Martin Rohrmüller, Anton Jesser, Ines dos Santos Vieira, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “Geometrical and Optical Benchmarking of Copper(II) Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory (Part II).” <i>Journal of Computational Chemistry</i> 35, no. 29–30 (2014): 2146–61. <a href=\"https://doi.org/10.1002/jcc.23740\">https://doi.org/10.1002/jcc.23740</a>.","ieee":"A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II),” <i>Journal of Computational Chemistry</i>, vol. 35, no. 29–30, pp. 2146–2161, 2014, doi: <a href=\"https://doi.org/10.1002/jcc.23740\">10.1002/jcc.23740</a>.","apa":"Hoffmann, A., Rohrmüller, M., Jesser, A., dos Santos Vieira, I., Schmidt, W. G., &#38; Herres-Pawlis, S. (2014). Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II). <i>Journal of Computational Chemistry</i>, <i>35</i>(29–30), 2146–2161. <a href=\"https://doi.org/10.1002/jcc.23740\">https://doi.org/10.1002/jcc.23740</a>","mla":"Hoffmann, Alexander, et al. “Geometrical and Optical Benchmarking of Copper(II) Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory (Part II).” <i>Journal of Computational Chemistry</i>, vol. 35, no. 29–30, 2014, pp. 2146–61, doi:<a href=\"https://doi.org/10.1002/jcc.23740\">10.1002/jcc.23740</a>.","short":"A. Hoffmann, M. Rohrmüller, A. Jesser, I. dos Santos Vieira, W.G. Schmidt, S. 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Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, W.G. Schmidt, The Journal of Physical Chemistry C 118 (2014) 29911–29918.","apa":"Guo, Q., Paulheim, A., Sokolowski, M., Aldahhak, H., Rauls, E., &#38; Schmidt, W. G. (2014). Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface. <i>The Journal of Physical Chemistry C</i>, <i>118</i>, 29911–29918. <a href=\"https://doi.org/10.1021/jp509663s\">https://doi.org/10.1021/jp509663s</a>","chicago":"Guo, Q., A. Paulheim, M. Sokolowski, Hazem Aldahhak, E. Rauls, and Wolf Gero Schmidt. “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface.” <i>The Journal of Physical Chemistry C</i> 118 (2014): 29911–18. <a href=\"https://doi.org/10.1021/jp509663s\">https://doi.org/10.1021/jp509663s</a>.","ieee":"Q. Guo, A. Paulheim, M. Sokolowski, H. Aldahhak, E. Rauls, and W. G. Schmidt, “Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface,” <i>The Journal of Physical Chemistry C</i>, vol. 118, pp. 29911–29918, 2014, doi: <a href=\"https://doi.org/10.1021/jp509663s\">10.1021/jp509663s</a>.","ama":"Guo Q, Paulheim A, Sokolowski M, Aldahhak H, Rauls E, Schmidt WG. Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface. <i>The Journal of Physical Chemistry C</i>. 2014;118:29911-29918. doi:<a href=\"https://doi.org/10.1021/jp509663s\">10.1021/jp509663s</a>"},"year":"2014","volume":118,"date_created":"2019-09-30T13:26:17Z","author":[{"last_name":"Guo","full_name":"Guo, Q.","first_name":"Q."},{"first_name":"A.","full_name":"Paulheim, A.","last_name":"Paulheim"},{"last_name":"Sokolowski","full_name":"Sokolowski, M.","first_name":"M."},{"first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"date_updated":"2025-12-05T10:35:20Z","doi":"10.1021/jp509663s","title":"Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface","publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13508","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}]},{"department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"297"},{"_id":"230"},{"_id":"35"}],"user_id":"16199","_id":"15864","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"}],"language":[{"iso":"eng"}],"article_number":"155407","publication":"Physical Review B","type":"journal_article","status":"public","abstract":[{"text":"Starting from the extended Su-Schrieffer-Heeger model, multiband semiconductor Bloch equations are formulated in momentum space and applied to the analysis of the linear optical response of semiconducting carbon nanotubes (SCNTs). This formalism includes the coupling of electron-hole pair excitations between different valence and conduction bands, originating from the electron-hole Coulomb attraction. The influence of these couplings, which are referred to as nondiagonal interband Coulomb interaction (NDI-CI), on the linear excitonic absorption spectra is investigated and discussed for light fields polarized parallel to the tube direction. The results show that the intervalley NDI-CI leads to a significant increase of the band gap and a decrease of the exciton binding energy that results in a blueshift of the lowest-frequency excitonic absorption peak. The strength of these effects depends on the symmetry of the SCNT. Furthermore, for zigzag SCNTs with higher symmetry other nonintervalley NDI-CI terms also affect the spectral positions of excitonic absorption peaks.","lang":"eng"}],"volume":89,"author":[{"full_name":"Liu, Hong","last_name":"Liu","first_name":"Hong"},{"full_name":"Schumacher, Stefan","id":"27271","orcid":"0000-0003-4042-4951","last_name":"Schumacher","first_name":"Stefan"},{"first_name":"Torsten","full_name":"Meier, Torsten","id":"344","last_name":"Meier","orcid":"0000-0001-8864-2072"}],"date_created":"2020-02-10T11:55:39Z","date_updated":"2025-12-05T14:51:59Z","doi":"10.1103/physrevb.89.155407","title":"Influence of Coulomb-induced band couplings on linear excitonic absorption spectra of semiconducting carbon nanotubes","issue":"15","publication_identifier":{"issn":["1098-0121","1550-235X"]},"publication_status":"published","intvolume":"        89","citation":{"ama":"Liu H, Schumacher S, Meier T. Influence of Coulomb-induced band couplings on linear excitonic absorption spectra of semiconducting carbon nanotubes. <i>Physical Review B</i>. 2014;89(15). doi:<a href=\"https://doi.org/10.1103/physrevb.89.155407\">10.1103/physrevb.89.155407</a>","ieee":"H. Liu, S. Schumacher, and T. Meier, “Influence of Coulomb-induced band couplings on linear excitonic absorption spectra of semiconducting carbon nanotubes,” <i>Physical Review B</i>, vol. 89, no. 15, Art. no. 155407, 2014, doi: <a href=\"https://doi.org/10.1103/physrevb.89.155407\">10.1103/physrevb.89.155407</a>.","chicago":"Liu, Hong, Stefan Schumacher, and Torsten Meier. “Influence of Coulomb-Induced Band Couplings on Linear Excitonic Absorption Spectra of Semiconducting Carbon Nanotubes.” <i>Physical Review B</i> 89, no. 15 (2014). <a href=\"https://doi.org/10.1103/physrevb.89.155407\">https://doi.org/10.1103/physrevb.89.155407</a>.","apa":"Liu, H., Schumacher, S., &#38; Meier, T. (2014). Influence of Coulomb-induced band couplings on linear excitonic absorption spectra of semiconducting carbon nanotubes. <i>Physical Review B</i>, <i>89</i>(15), Article 155407. <a href=\"https://doi.org/10.1103/physrevb.89.155407\">https://doi.org/10.1103/physrevb.89.155407</a>","bibtex":"@article{Liu_Schumacher_Meier_2014, title={Influence of Coulomb-induced band couplings on linear excitonic absorption spectra of semiconducting carbon nanotubes}, volume={89}, DOI={<a href=\"https://doi.org/10.1103/physrevb.89.155407\">10.1103/physrevb.89.155407</a>}, number={15155407}, journal={Physical Review B}, author={Liu, Hong and Schumacher, Stefan and Meier, Torsten}, year={2014} }","mla":"Liu, Hong, et al. “Influence of Coulomb-Induced Band Couplings on Linear Excitonic Absorption Spectra of Semiconducting Carbon Nanotubes.” <i>Physical Review B</i>, vol. 89, no. 15, 155407, 2014, doi:<a href=\"https://doi.org/10.1103/physrevb.89.155407\">10.1103/physrevb.89.155407</a>.","short":"H. Liu, S. Schumacher, T. Meier, Physical Review B 89 (2014)."},"year":"2014"},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"15865","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"language":[{"iso":"eng"}],"type":"conference","publication":"Ultrafast Phenomena and Nanophotonics XVIII","editor":[{"first_name":"Markus","full_name":"Betz, Markus","last_name":"Betz"},{"first_name":"Abdulhakem Y.","last_name":"Elezzabi","full_name":"Elezzabi, Abdulhakem Y."},{"last_name":"Song","full_name":"Song, Jin-Joo","first_name":"Jin-Joo"},{"first_name":"Kong-Thon","last_name":"Tsen","full_name":"Tsen, Kong-Thon"}],"status":"public","date_updated":"2025-12-05T14:50:58Z","author":[{"first_name":"P.","last_name":"Lewandowski","full_name":"Lewandowski, P."},{"full_name":"Ardizzone, V.","last_name":"Ardizzone","first_name":"V."},{"full_name":"Tse, Y. C.","last_name":"Tse","first_name":"Y. C."},{"first_name":"N. H.","last_name":"Kwong","full_name":"Kwong, N. H."},{"last_name":"Luk","full_name":"Luk, M. H.","first_name":"M. H."},{"first_name":"A.","last_name":"Lücke","full_name":"Lücke, A."},{"full_name":"Abbarchi, M.","last_name":"Abbarchi","first_name":"M."},{"full_name":"Bloch, J.","last_name":"Bloch","first_name":"J."},{"last_name":"Baudin","full_name":"Baudin, E.","first_name":"E."},{"first_name":"E.","last_name":"Galopin","full_name":"Galopin, E."},{"full_name":"Lemaître, A.","last_name":"Lemaître","first_name":"A."},{"last_name":"Leung","full_name":"Leung, P. T.","first_name":"P. T."},{"full_name":"Roussignol, Ph.","last_name":"Roussignol","first_name":"Ph."},{"first_name":"R.","full_name":"Binder, R.","last_name":"Binder"},{"first_name":"J.","last_name":"Tignon","full_name":"Tignon, J."},{"id":"27271","full_name":"Schumacher, Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","first_name":"Stefan"}],"date_created":"2020-02-10T11:56:39Z","title":"Formation and control of transverse patterns in a quantum fluid of microcavity polaritons","doi":"10.1117/12.2037174","publication_status":"published","year":"2014","citation":{"bibtex":"@inproceedings{Lewandowski_Ardizzone_Tse_Kwong_Luk_Lücke_Abbarchi_Bloch_Baudin_Galopin_et al._2014, title={Formation and control of transverse patterns in a quantum fluid of microcavity polaritons}, DOI={<a href=\"https://doi.org/10.1117/12.2037174\">10.1117/12.2037174</a>}, booktitle={Ultrafast Phenomena and Nanophotonics XVIII}, author={Lewandowski, P. and Ardizzone, V. and Tse, Y. C. and Kwong, N. H. and Luk, M. H. and Lücke, A. and Abbarchi, M. and Bloch, J. and Baudin, E. and Galopin, E. and et al.}, editor={Betz, Markus and Elezzabi, Abdulhakem Y. and Song, Jin-Joo and Tsen, Kong-Thon}, year={2014} }","short":"P. Lewandowski, V. Ardizzone, Y.C. Tse, N.H. Kwong, M.H. Luk, A. Lücke, M. Abbarchi, J. Bloch, E. Baudin, E. Galopin, A. Lemaître, P.T. Leung, Ph. Roussignol, R. Binder, J. Tignon, S. Schumacher, in: M. Betz, A.Y. Elezzabi, J.-J. Song, K.-T. Tsen (Eds.), Ultrafast Phenomena and Nanophotonics XVIII, 2014.","mla":"Lewandowski, P., et al. “Formation and Control of Transverse Patterns in a Quantum Fluid of Microcavity Polaritons.” <i>Ultrafast Phenomena and Nanophotonics XVIII</i>, edited by Markus Betz et al., 2014, doi:<a href=\"https://doi.org/10.1117/12.2037174\">10.1117/12.2037174</a>.","apa":"Lewandowski, P., Ardizzone, V., Tse, Y. C., Kwong, N. H., Luk, M. H., Lücke, A., Abbarchi, M., Bloch, J., Baudin, E., Galopin, E., Lemaître, A., Leung, P. T., Roussignol, Ph., Binder, R., Tignon, J., &#38; Schumacher, S. (2014). Formation and control of transverse patterns in a quantum fluid of microcavity polaritons. In M. Betz, A. Y. Elezzabi, J.-J. Song, &#38; K.-T. Tsen (Eds.), <i>Ultrafast Phenomena and Nanophotonics XVIII</i>. <a href=\"https://doi.org/10.1117/12.2037174\">https://doi.org/10.1117/12.2037174</a>","chicago":"Lewandowski, P., V. Ardizzone, Y. C. Tse, N. H. Kwong, M. H. Luk, A. Lücke, M. Abbarchi, et al. “Formation and Control of Transverse Patterns in a Quantum Fluid of Microcavity Polaritons.” In <i>Ultrafast Phenomena and Nanophotonics XVIII</i>, edited by Markus Betz, Abdulhakem Y. Elezzabi, Jin-Joo Song, and Kong-Thon Tsen, 2014. <a href=\"https://doi.org/10.1117/12.2037174\">https://doi.org/10.1117/12.2037174</a>.","ieee":"P. Lewandowski <i>et al.</i>, “Formation and control of transverse patterns in a quantum fluid of microcavity polaritons,” in <i>Ultrafast Phenomena and Nanophotonics XVIII</i>, 2014, doi: <a href=\"https://doi.org/10.1117/12.2037174\">10.1117/12.2037174</a>.","ama":"Lewandowski P, Ardizzone V, Tse YC, et al. Formation and control of transverse patterns in a quantum fluid of microcavity polaritons. In: Betz M, Elezzabi AY, Song J-J, Tsen K-T, eds. <i>Ultrafast Phenomena and Nanophotonics XVIII</i>. ; 2014. doi:<a href=\"https://doi.org/10.1117/12.2037174\">10.1117/12.2037174</a>"}},{"publication":"Chemistry - A European Journal","type":"journal_article","status":"public","_id":"15863","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"313"},{"_id":"230"},{"_id":"2"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0947-6539"]},"publication_status":"published","year":"2014","page":"12026-12031","citation":{"chicago":"Vollbrecht, Joachim, Harald Bock, Christian Wiebeler, Stefan Schumacher, and Heinz-Siegfried Kitzerow. “Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties.” <i>Chemistry - A European Journal</i>, 2014, 12026–31. <a href=\"https://doi.org/10.1002/chem.201403287\">https://doi.org/10.1002/chem.201403287</a>.","ieee":"J. Vollbrecht, H. Bock, C. Wiebeler, S. Schumacher, and H.-S. Kitzerow, “Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties,” <i>Chemistry - A European Journal</i>, pp. 12026–12031, 2014, doi: <a href=\"https://doi.org/10.1002/chem.201403287\">10.1002/chem.201403287</a>.","ama":"Vollbrecht J, Bock H, Wiebeler C, Schumacher S, Kitzerow H-S. Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties. <i>Chemistry - A European Journal</i>. Published online 2014:12026-12031. doi:<a href=\"https://doi.org/10.1002/chem.201403287\">10.1002/chem.201403287</a>","short":"J. Vollbrecht, H. Bock, C. Wiebeler, S. Schumacher, H.-S. Kitzerow, Chemistry - A European Journal (2014) 12026–12031.","bibtex":"@article{Vollbrecht_Bock_Wiebeler_Schumacher_Kitzerow_2014, title={Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties}, DOI={<a href=\"https://doi.org/10.1002/chem.201403287\">10.1002/chem.201403287</a>}, journal={Chemistry - A European Journal}, author={Vollbrecht, Joachim and Bock, Harald and Wiebeler, Christian and Schumacher, Stefan and Kitzerow, Heinz-Siegfried}, year={2014}, pages={12026–12031} }","mla":"Vollbrecht, Joachim, et al. “Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties.” <i>Chemistry - A European Journal</i>, 2014, pp. 12026–31, doi:<a href=\"https://doi.org/10.1002/chem.201403287\">10.1002/chem.201403287</a>.","apa":"Vollbrecht, J., Bock, H., Wiebeler, C., Schumacher, S., &#38; Kitzerow, H.-S. (2014). Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties. <i>Chemistry - A European Journal</i>, 12026–12031. <a href=\"https://doi.org/10.1002/chem.201403287\">https://doi.org/10.1002/chem.201403287</a>"},"date_updated":"2025-12-05T14:51:34Z","date_created":"2020-02-10T11:54:49Z","author":[{"first_name":"Joachim","last_name":"Vollbrecht","full_name":"Vollbrecht, Joachim"},{"full_name":"Bock, Harald","last_name":"Bock","first_name":"Harald"},{"first_name":"Christian","last_name":"Wiebeler","full_name":"Wiebeler, Christian"},{"orcid":"0000-0003-4042-4951","last_name":"Schumacher","id":"27271","full_name":"Schumacher, Stefan","first_name":"Stefan"},{"first_name":"Heinz-Siegfried","last_name":"Kitzerow","id":"254","full_name":"Kitzerow, Heinz-Siegfried"}],"title":"Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties","doi":"10.1002/chem.201403287"},{"year":"2014","citation":{"apa":"Riesen, H., Wiebeler, C., &#38; Schumacher, S. (2014). Optical Spectroscopy of Graphene Quantum Dots: The Case of C132. <i>The Journal of Physical Chemistry A</i>, 5189–5195. <a href=\"https://doi.org/10.1021/jp502753a\">https://doi.org/10.1021/jp502753a</a>","bibtex":"@article{Riesen_Wiebeler_Schumacher_2014, title={Optical Spectroscopy of Graphene Quantum Dots: The Case of C132}, DOI={<a href=\"https://doi.org/10.1021/jp502753a\">10.1021/jp502753a</a>}, journal={The Journal of Physical Chemistry A}, author={Riesen, Hans and Wiebeler, Christian and Schumacher, Stefan}, year={2014}, pages={5189–5195} }","mla":"Riesen, Hans, et al. “Optical Spectroscopy of Graphene Quantum Dots: The Case of C132.” <i>The Journal of Physical Chemistry A</i>, 2014, pp. 5189–95, doi:<a href=\"https://doi.org/10.1021/jp502753a\">10.1021/jp502753a</a>.","short":"H. Riesen, C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry A (2014) 5189–5195.","ieee":"H. Riesen, C. Wiebeler, and S. Schumacher, “Optical Spectroscopy of Graphene Quantum Dots: The Case of C132,” <i>The Journal of Physical Chemistry A</i>, pp. 5189–5195, 2014, doi: <a href=\"https://doi.org/10.1021/jp502753a\">10.1021/jp502753a</a>.","chicago":"Riesen, Hans, Christian Wiebeler, and Stefan Schumacher. “Optical Spectroscopy of Graphene Quantum Dots: The Case of C132.” <i>The Journal of Physical Chemistry A</i>, 2014, 5189–95. <a href=\"https://doi.org/10.1021/jp502753a\">https://doi.org/10.1021/jp502753a</a>.","ama":"Riesen H, Wiebeler C, Schumacher S. Optical Spectroscopy of Graphene Quantum Dots: The Case of C132. <i>The Journal of Physical Chemistry A</i>. Published online 2014:5189-5195. doi:<a href=\"https://doi.org/10.1021/jp502753a\">10.1021/jp502753a</a>"},"page":"5189-5195","publication_status":"published","publication_identifier":{"issn":["1089-5639","1520-5215"]},"title":"Optical Spectroscopy of Graphene Quantum Dots: The Case of C132","doi":"10.1021/jp502753a","date_updated":"2025-12-05T14:50:18Z","date_created":"2020-02-10T11:53:23Z","author":[{"full_name":"Riesen, Hans","last_name":"Riesen","first_name":"Hans"},{"first_name":"Christian","last_name":"Wiebeler","full_name":"Wiebeler, Christian"},{"last_name":"Schumacher","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","id":"27271","first_name":"Stefan"}],"status":"public","type":"journal_article","publication":"The Journal of Physical Chemistry A","language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"15861","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"27"},{"_id":"230"}]},{"language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"15862","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","publication":"The Journal of Physical Chemistry A","type":"journal_article","doi":"10.1021/jp506316w","title":"Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type","author":[{"first_name":"Christian","full_name":"Wiebeler, Christian","last_name":"Wiebeler"},{"id":"27271","full_name":"Schumacher, Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","first_name":"Stefan"}],"date_created":"2020-02-10T11:54:03Z","date_updated":"2025-12-16T08:03:40Z","page":"7816-7823","citation":{"apa":"Wiebeler, C., &#38; Schumacher, S. (2014). Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type. <i>The Journal of Physical Chemistry A</i>, 7816–7823. <a href=\"https://doi.org/10.1021/jp506316w\">https://doi.org/10.1021/jp506316w</a>","short":"C. Wiebeler, S. Schumacher, The Journal of Physical Chemistry A (2014) 7816–7823.","bibtex":"@article{Wiebeler_Schumacher_2014, title={Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type}, DOI={<a href=\"https://doi.org/10.1021/jp506316w\">10.1021/jp506316w</a>}, journal={The Journal of Physical Chemistry A}, author={Wiebeler, Christian and Schumacher, Stefan}, year={2014}, pages={7816–7823} }","mla":"Wiebeler, Christian, and Stefan Schumacher. “Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type.” <i>The Journal of Physical Chemistry A</i>, 2014, pp. 7816–23, doi:<a href=\"https://doi.org/10.1021/jp506316w\">10.1021/jp506316w</a>.","chicago":"Wiebeler, Christian, and Stefan Schumacher. “Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type.” <i>The Journal of Physical Chemistry A</i>, 2014, 7816–23. <a href=\"https://doi.org/10.1021/jp506316w\">https://doi.org/10.1021/jp506316w</a>.","ieee":"C. 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Published online 2014:7816-7823. doi:<a href=\"https://doi.org/10.1021/jp506316w\">10.1021/jp506316w</a>"},"year":"2014","publication_identifier":{"issn":["1089-5639","1520-5215"]},"publication_status":"published"},{"volume":447,"author":[{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"first_name":"A.","full_name":"Riefer, A.","last_name":"Riefer"},{"last_name":"Neufeld","full_name":"Neufeld, Sergej","id":"23261","first_name":"Sergej"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"full_name":"Berth, Gerhard","id":"53","last_name":"Berth","first_name":"Gerhard"},{"first_name":"Michael","orcid":"0000-0003-4682-4577","last_name":"Rüsing","full_name":"Rüsing, Michael","id":"22501"},{"full_name":"Widhalm, A.","last_name":"Widhalm","first_name":"A."},{"first_name":"Artur","id":"606","full_name":"Zrenner, Artur","last_name":"Zrenner","orcid":"0000-0002-5190-0944"}],"date_created":"2019-09-30T13:50:40Z","date_updated":"2023-10-09T08:22:10Z","doi":"10.1080/00150193.2013.821893","title":"Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals","issue":"1","publication_identifier":{"issn":["0015-0193","1563-5112"]},"publication_status":"published","intvolume":"       447","page":"63-68","citation":{"short":"S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm, A. Zrenner, Ferroelectrics 447 (2013) 63–68.","bibtex":"@article{Sanna_Riefer_Neufeld_Schmidt_Berth_Rüsing_Widhalm_Zrenner_2013, title={Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals}, volume={447}, DOI={<a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>}, number={1}, journal={Ferroelectrics}, author={Sanna, Simone and Riefer, A. and Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Rüsing, Michael and Widhalm, A. and Zrenner, Artur}, year={2013}, pages={63–68} }","mla":"Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” <i>Ferroelectrics</i>, vol. 447, no. 1, 2013, pp. 63–68, doi:<a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>.","apa":"Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M., Widhalm, A., &#38; Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. <i>Ferroelectrics</i>, <i>447</i>(1), 63–68. <a href=\"https://doi.org/10.1080/00150193.2013.821893\">https://doi.org/10.1080/00150193.2013.821893</a>","ieee":"S. Sanna <i>et al.</i>, “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,” <i>Ferroelectrics</i>, vol. 447, no. 1, pp. 63–68, 2013, doi: <a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>.","chicago":"Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth, Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.” <i>Ferroelectrics</i> 447, no. 1 (2013): 63–68. <a href=\"https://doi.org/10.1080/00150193.2013.821893\">https://doi.org/10.1080/00150193.2013.821893</a>.","ama":"Sanna S, Riefer A, Neufeld S, et al. Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals. <i>Ferroelectrics</i>. 2013;447(1):63-68. doi:<a href=\"https://doi.org/10.1080/00150193.2013.821893\">10.1080/00150193.2013.821893</a>"},"year":"2013","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"user_id":"14931","_id":"13520","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"keyword":["Ferroelectrics","vibrational properties","LiNbO3","LiTaO3","mixed crystals"],"publication":"Ferroelectrics","type":"journal_article","status":"public","abstract":[{"text":"Atomistic simulations in the framework of the density functional theory have been used to model morphologic and vibrational properties of lithium niobate–lithium tantalate mixed crystals as a function of the [Nb]/[Ta] ratio. Structural parameters such as the crystal volume and the lattice parameters a and c vary roughly linearly from LiTaO3 to LiNbO3, showing only minor deviations from the Vegard behavior. Our ab initio calculations demonstrate that the TO1, TO2 and TO4 vibrational modes become harder with increasing Nb concentration. TO3 becomes softer with increasing Nb content, instead. Furthermore, the investigated zone center A1 -TO phonon modes are characterized by a pronounced stoichiometry dependence. Frequency shifts as large as 30 cm−1 are expected as the [Nb]/[Ta] ratio grows from 0 to 1. Therefore, spectroscopic techniques sensitive to the A1 modes (such as Raman spectroscopy), can be employed for a direct and non-destructive determination of the crystal composition.","lang":"eng"}]},{"language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"27"}],"user_id":"16199","_id":"13517","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","publication":"Journal of Computational Chemistry","type":"journal_article","doi":"10.1002/jcc.23449","title":"Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†","volume":35,"author":[{"full_name":"Jesser, Anton","last_name":"Jesser","first_name":"Anton"},{"full_name":"Rohrmüller, Martin","last_name":"Rohrmüller","first_name":"Martin"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468"},{"full_name":"Herres-Pawlis, Sonja","last_name":"Herres-Pawlis","first_name":"Sonja"}],"date_created":"2019-09-30T13:44:05Z","date_updated":"2025-12-05T10:27:51Z","intvolume":"        35","page":"1-17","citation":{"ama":"Jesser A, Rohrmüller M, Schmidt WG, Herres-Pawlis S. Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†. <i>Journal of Computational Chemistry</i>. 2013;35(1-2):1-17. doi:<a href=\"https://doi.org/10.1002/jcc.23449\">10.1002/jcc.23449</a>","ieee":"A. Jesser, M. Rohrmüller, W. G. Schmidt, and S. Herres-Pawlis, “Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†,” <i>Journal of Computational Chemistry</i>, vol. 35, no. 1–2, pp. 1–17, 2013, doi: <a href=\"https://doi.org/10.1002/jcc.23449\">10.1002/jcc.23449</a>.","chicago":"Jesser, Anton, Martin Rohrmüller, Wolf Gero Schmidt, and Sonja Herres-Pawlis. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” <i>Journal of Computational Chemistry</i> 35, no. 1–2 (2013): 1–17. <a href=\"https://doi.org/10.1002/jcc.23449\">https://doi.org/10.1002/jcc.23449</a>.","mla":"Jesser, Anton, et al. “Geometrical and Optical Benchmarking of Copper Guanidine-Quinoline Complexes: Insights from TD-DFT and Many-Body Perturbation Theory†.” <i>Journal of Computational Chemistry</i>, vol. 35, no. 1–2, 2013, pp. 1–17, doi:<a href=\"https://doi.org/10.1002/jcc.23449\">10.1002/jcc.23449</a>.","short":"A. Jesser, M. Rohrmüller, W.G. Schmidt, S. Herres-Pawlis, Journal of Computational Chemistry 35 (2013) 1–17.","bibtex":"@article{Jesser_Rohrmüller_Schmidt_Herres-Pawlis_2013, title={Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†}, volume={35}, DOI={<a href=\"https://doi.org/10.1002/jcc.23449\">10.1002/jcc.23449</a>}, number={1–2}, journal={Journal of Computational Chemistry}, author={Jesser, Anton and Rohrmüller, Martin and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}, year={2013}, pages={1–17} }","apa":"Jesser, A., Rohrmüller, M., Schmidt, W. G., &#38; Herres-Pawlis, S. (2013). Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory†. <i>Journal of Computational Chemistry</i>, <i>35</i>(1–2), 1–17. <a href=\"https://doi.org/10.1002/jcc.23449\">https://doi.org/10.1002/jcc.23449</a>"},"year":"2013","issue":"1-2","publication_identifier":{"issn":["0192-8651"]},"publication_status":"published"},{"language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13521","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","publication":"Physical Review B","type":"journal_article","doi":"10.1103/physrevb.88.115422","title":"Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces","volume":88,"date_created":"2019-09-30T13:54:23Z","author":[{"first_name":"S.","full_name":"Sanna, S.","last_name":"Sanna"},{"first_name":"S.","last_name":"Rode","full_name":"Rode, S."},{"full_name":"Hölscher, R.","last_name":"Hölscher","first_name":"R."},{"full_name":"Klassen, S.","last_name":"Klassen","first_name":"S."},{"first_name":"C.","last_name":"Marutschke","full_name":"Marutschke, C."},{"first_name":"K.","last_name":"Kobayashi","full_name":"Kobayashi, K."},{"last_name":"Yamada","full_name":"Yamada, H.","first_name":"H."},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"first_name":"A.","full_name":"Kühnle, A.","last_name":"Kühnle"}],"date_updated":"2025-12-05T10:30:36Z","intvolume":"        88","citation":{"ama":"Sanna S, Rode S, Hölscher R, et al. Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces. <i>Physical Review B</i>. 2013;88. doi:<a href=\"https://doi.org/10.1103/physrevb.88.115422\">10.1103/physrevb.88.115422</a>","ieee":"S. Sanna <i>et al.</i>, “Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces,” <i>Physical Review B</i>, vol. 88, 2013, doi: <a href=\"https://doi.org/10.1103/physrevb.88.115422\">10.1103/physrevb.88.115422</a>.","chicago":"Sanna, S., S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, Wolf Gero Schmidt, and A. Kühnle. “Charge Compensation by Long-Period Reconstruction in Strongly Polar Lithium Niobate Surfaces.” <i>Physical Review B</i> 88 (2013). <a href=\"https://doi.org/10.1103/physrevb.88.115422\">https://doi.org/10.1103/physrevb.88.115422</a>.","short":"S. Sanna, S. Rode, R. Hölscher, S. Klassen, C. Marutschke, K. Kobayashi, H. Yamada, W.G. Schmidt, A. Kühnle, Physical Review B 88 (2013).","mla":"Sanna, S., et al. “Charge Compensation by Long-Period Reconstruction in Strongly Polar Lithium Niobate Surfaces.” <i>Physical Review B</i>, vol. 88, 2013, doi:<a href=\"https://doi.org/10.1103/physrevb.88.115422\">10.1103/physrevb.88.115422</a>.","bibtex":"@article{Sanna_Rode_Hölscher_Klassen_Marutschke_Kobayashi_Yamada_Schmidt_Kühnle_2013, title={Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces}, volume={88}, DOI={<a href=\"https://doi.org/10.1103/physrevb.88.115422\">10.1103/physrevb.88.115422</a>}, journal={Physical Review B}, author={Sanna, S. and Rode, S. and Hölscher, R. and Klassen, S. and Marutschke, C. and Kobayashi, K. and Yamada, H. and Schmidt, Wolf Gero and Kühnle, A.}, year={2013} }","apa":"Sanna, S., Rode, S., Hölscher, R., Klassen, S., Marutschke, C., Kobayashi, K., Yamada, H., Schmidt, W. G., &#38; Kühnle, A. (2013). Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces. <i>Physical Review B</i>, <i>88</i>. <a href=\"https://doi.org/10.1103/physrevb.88.115422\">https://doi.org/10.1103/physrevb.88.115422</a>"},"year":"2013","publication_identifier":{"issn":["1098-0121","1550-235X"]},"publication_status":"published"},{"status":"public","publication":"Surface Science","type":"journal_article","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"27"}],"user_id":"16199","_id":"13522","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"page":"242-248","intvolume":"       617","citation":{"ieee":"H. Aldahhak, W. G. Schmidt, and E. Rauls, “Adsorption of PTCDA on NaCl(100) and KCl(100),” <i>Surface Science</i>, vol. 617, pp. 242–248, 2013, doi: <a href=\"https://doi.org/10.1016/j.susc.2013.08.003\">10.1016/j.susc.2013.08.003</a>.","chicago":"Aldahhak, Hazem, Wolf Gero Schmidt, and E. Rauls. “Adsorption of PTCDA on NaCl(100) and KCl(100).” <i>Surface Science</i> 617 (2013): 242–48. <a href=\"https://doi.org/10.1016/j.susc.2013.08.003\">https://doi.org/10.1016/j.susc.2013.08.003</a>.","ama":"Aldahhak H, Schmidt WG, Rauls E. Adsorption of PTCDA on NaCl(100) and KCl(100). <i>Surface Science</i>. 2013;617:242-248. doi:<a href=\"https://doi.org/10.1016/j.susc.2013.08.003\">10.1016/j.susc.2013.08.003</a>","apa":"Aldahhak, H., Schmidt, W. G., &#38; Rauls, E. (2013). Adsorption of PTCDA on NaCl(100) and KCl(100). <i>Surface Science</i>, <i>617</i>, 242–248. <a href=\"https://doi.org/10.1016/j.susc.2013.08.003\">https://doi.org/10.1016/j.susc.2013.08.003</a>","mla":"Aldahhak, Hazem, et al. “Adsorption of PTCDA on NaCl(100) and KCl(100).” <i>Surface Science</i>, vol. 617, 2013, pp. 242–48, doi:<a href=\"https://doi.org/10.1016/j.susc.2013.08.003\">10.1016/j.susc.2013.08.003</a>.","short":"H. Aldahhak, W.G. Schmidt, E. Rauls, Surface Science 617 (2013) 242–248.","bibtex":"@article{Aldahhak_Schmidt_Rauls_2013, title={Adsorption of PTCDA on NaCl(100) and KCl(100)}, volume={617}, DOI={<a href=\"https://doi.org/10.1016/j.susc.2013.08.003\">10.1016/j.susc.2013.08.003</a>}, journal={Surface Science}, author={Aldahhak, Hazem and Schmidt, Wolf Gero and Rauls, E.}, year={2013}, pages={242–248} }"},"year":"2013","publication_identifier":{"issn":["0039-6028"]},"publication_status":"published","doi":"10.1016/j.susc.2013.08.003","title":"Adsorption of PTCDA on NaCl(100) and KCl(100)","volume":617,"date_created":"2019-09-30T13:59:04Z","author":[{"first_name":"Hazem","last_name":"Aldahhak","full_name":"Aldahhak, Hazem"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero"},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."}],"date_updated":"2025-12-05T10:30:08Z"},{"status":"public","type":"journal_article","publication":"Ferroelectrics","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13519","citation":{"bibtex":"@article{Riefer_Sanna_Schmidt_2013, title={LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations}, volume={447}, DOI={<a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>}, journal={Ferroelectrics}, author={Riefer, A. and Sanna, S. and Schmidt, Wolf Gero}, year={2013}, pages={78–85} }","short":"A. Riefer, S. Sanna, W.G. Schmidt, Ferroelectrics 447 (2013) 78–85.","mla":"Riefer, A., et al. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” <i>Ferroelectrics</i>, vol. 447, 2013, pp. 78–85, doi:<a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>.","apa":"Riefer, A., Sanna, S., &#38; Schmidt, W. G. (2013). LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>, <i>447</i>, 78–85. <a href=\"https://doi.org/10.1080/00150193.2013.821904\">https://doi.org/10.1080/00150193.2013.821904</a>","ama":"Riefer A, Sanna S, Schmidt WG. LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations. <i>Ferroelectrics</i>. 2013;447:78-85. doi:<a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>","ieee":"A. Riefer, S. Sanna, and W. G. Schmidt, “LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations,” <i>Ferroelectrics</i>, vol. 447, pp. 78–85, 2013, doi: <a href=\"https://doi.org/10.1080/00150193.2013.821904\">10.1080/00150193.2013.821904</a>.","chicago":"Riefer, A., S. Sanna, and Wolf Gero Schmidt. “LiNb1-XTaxO3Electronic Structure and Optical Response FromFirst-PrinciplesCalculations.” <i>Ferroelectrics</i> 447 (2013): 78–85. <a href=\"https://doi.org/10.1080/00150193.2013.821904\">https://doi.org/10.1080/00150193.2013.821904</a>."},"intvolume":"       447","page":"78-85","year":"2013","publication_status":"published","publication_identifier":{"issn":["0015-0193","1563-5112"]},"doi":"10.1080/00150193.2013.821904","title":"LiNb1-xTaxO3Electronic Structure and Optical Response fromFirst-PrinciplesCalculations","date_created":"2019-09-30T13:49:40Z","author":[{"first_name":"A.","last_name":"Riefer","full_name":"Riefer, A."},{"full_name":"Sanna, S.","last_name":"Sanna","first_name":"S."},{"full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"volume":447,"date_updated":"2025-12-05T10:30:58Z"},{"volume":110,"date_created":"2019-09-30T14:18:37Z","author":[{"full_name":"George, B. M.","last_name":"George","first_name":"B. M."},{"last_name":"Behrends","full_name":"Behrends, J.","first_name":"J."},{"first_name":"A.","full_name":"Schnegg, A.","last_name":"Schnegg"},{"first_name":"T. F.","full_name":"Schulze, T. F.","last_name":"Schulze"},{"last_name":"Fehr","full_name":"Fehr, M.","first_name":"M."},{"full_name":"Korte, L.","last_name":"Korte","first_name":"L."},{"full_name":"Rech, B.","last_name":"Rech","first_name":"B."},{"full_name":"Lips, K.","last_name":"Lips","first_name":"K."},{"first_name":"M.","last_name":"Rohrmüller","full_name":"Rohrmüller, M."},{"full_name":"Rauls, E.","last_name":"Rauls","first_name":"E."},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"}],"date_updated":"2025-12-05T10:49:37Z","doi":"10.1103/physrevlett.110.136803","title":"Atomic Structure of Interface States in Silicon Heterojunction Solar Cells","issue":"13","publication_identifier":{"issn":["0031-9007","1079-7114"]},"publication_status":"published","intvolume":"       110","citation":{"short":"B.M. George, J. Behrends, A. Schnegg, T.F. Schulze, M. Fehr, L. Korte, B. Rech, K. Lips, M. Rohrmüller, E. Rauls, W.G. Schmidt, U. Gerstmann, Physical Review Letters 110 (2013).","bibtex":"@article{George_Behrends_Schnegg_Schulze_Fehr_Korte_Rech_Lips_Rohrmüller_Rauls_et al._2013, title={Atomic Structure of Interface States in Silicon Heterojunction Solar Cells}, volume={110}, DOI={<a href=\"https://doi.org/10.1103/physrevlett.110.136803\">10.1103/physrevlett.110.136803</a>}, number={13}, journal={Physical Review Letters}, author={George, B. M. and Behrends, J. and Schnegg, A. and Schulze, T. F. and Fehr, M. and Korte, L. and Rech, B. and Lips, K. and Rohrmüller, M. and Rauls, E. and et al.}, year={2013} }","mla":"George, B. M., et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.” <i>Physical Review Letters</i>, vol. 110, no. 13, 2013, doi:<a href=\"https://doi.org/10.1103/physrevlett.110.136803\">10.1103/physrevlett.110.136803</a>.","apa":"George, B. M., Behrends, J., Schnegg, A., Schulze, T. F., Fehr, M., Korte, L., Rech, B., Lips, K., Rohrmüller, M., Rauls, E., Schmidt, W. G., &#38; Gerstmann, U. (2013). Atomic Structure of Interface States in Silicon Heterojunction Solar Cells. <i>Physical Review Letters</i>, <i>110</i>(13). <a href=\"https://doi.org/10.1103/physrevlett.110.136803\">https://doi.org/10.1103/physrevlett.110.136803</a>","ama":"George BM, Behrends J, Schnegg A, et al. Atomic Structure of Interface States in Silicon Heterojunction Solar Cells. <i>Physical Review Letters</i>. 2013;110(13). doi:<a href=\"https://doi.org/10.1103/physrevlett.110.136803\">10.1103/physrevlett.110.136803</a>","chicago":"George, B. M., J. Behrends, A. Schnegg, T. F. Schulze, M. Fehr, L. Korte, B. Rech, et al. “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells.” <i>Physical Review Letters</i> 110, no. 13 (2013). <a href=\"https://doi.org/10.1103/physrevlett.110.136803\">https://doi.org/10.1103/physrevlett.110.136803</a>.","ieee":"B. M. George <i>et al.</i>, “Atomic Structure of Interface States in Silicon Heterojunction Solar Cells,” <i>Physical Review Letters</i>, vol. 110, no. 13, 2013, doi: <a href=\"https://doi.org/10.1103/physrevlett.110.136803\">10.1103/physrevlett.110.136803</a>."},"year":"2013","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13528","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"language":[{"iso":"eng"}],"publication":"Physical Review Letters","type":"journal_article","status":"public"},{"language":[{"iso":"eng"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13527","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"2"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"status":"public","type":"journal_article","publication":"Journal of Computational Chemistry","title":"Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory","doi":"10.1002/jcc.23230","date_updated":"2025-12-05T10:50:08Z","date_created":"2019-09-30T14:17:17Z","author":[{"full_name":"Rohrmüller, M.","last_name":"Rohrmüller","first_name":"M."},{"full_name":"Herres-Pawlis, S.","last_name":"Herres-Pawlis","first_name":"S."},{"last_name":"Witte","full_name":"Witte, M.","first_name":"M."},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"}],"volume":34,"year":"2013","citation":{"ieee":"M. Rohrmüller, S. Herres-Pawlis, M. Witte, and W. G. Schmidt, “Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory,” <i>Journal of Computational Chemistry</i>, vol. 34, pp. 1035–1045, 2013, doi: <a href=\"https://doi.org/10.1002/jcc.23230\">10.1002/jcc.23230</a>.","chicago":"Rohrmüller, M., S. Herres-Pawlis, M. Witte, and Wolf Gero Schmidt. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.” <i>Journal of Computational Chemistry</i> 34 (2013): 1035–45. <a href=\"https://doi.org/10.1002/jcc.23230\">https://doi.org/10.1002/jcc.23230</a>.","ama":"Rohrmüller M, Herres-Pawlis S, Witte M, Schmidt WG. Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. <i>Journal of Computational Chemistry</i>. 2013;34:1035-1045. doi:<a href=\"https://doi.org/10.1002/jcc.23230\">10.1002/jcc.23230</a>","apa":"Rohrmüller, M., Herres-Pawlis, S., Witte, M., &#38; Schmidt, W. G. (2013). Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory. <i>Journal of Computational Chemistry</i>, <i>34</i>, 1035–1045. <a href=\"https://doi.org/10.1002/jcc.23230\">https://doi.org/10.1002/jcc.23230</a>","short":"M. Rohrmüller, S. Herres-Pawlis, M. Witte, W.G. Schmidt, Journal of Computational Chemistry 34 (2013) 1035–1045.","mla":"Rohrmüller, M., et al. “Bis-μ-Oxo and μ-Η2:Η2-Peroxo Dicopper Complexes Studied within (Time-Dependent) Density-Functional and Many-Body Perturbation Theory.” <i>Journal of Computational Chemistry</i>, vol. 34, 2013, pp. 1035–45, doi:<a href=\"https://doi.org/10.1002/jcc.23230\">10.1002/jcc.23230</a>.","bibtex":"@article{Rohrmüller_Herres-Pawlis_Witte_Schmidt_2013, title={Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory}, volume={34}, DOI={<a href=\"https://doi.org/10.1002/jcc.23230\">10.1002/jcc.23230</a>}, journal={Journal of Computational Chemistry}, author={Rohrmüller, M. and Herres-Pawlis, S. and Witte, M. and Schmidt, Wolf Gero}, year={2013}, pages={1035–1045} }"},"intvolume":"        34","page":"1035-1045","publication_status":"published","publication_identifier":{"issn":["0192-8651"]}},{"quality_controlled":"1","issue":"19","year":"2013","publisher":"American Physical Society","date_created":"2019-09-30T14:11:18Z","title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations","publication":"Physical Review B","abstract":[{"text":"The frequency-dependent dielectric function and the second-order polarizability tensor of ferroelectric LiNbO3 are calculated from first principles. The calculations are based on the electronic structure obtained from density-functional theory. The subsequent application of the GW approximation to account for quasiparticle effects and the solution of the Bethe-Salpeter equation for the stoichiometric material yield a dielectric function that slightly overestimates the absorption onset and the oscillator strength in comparison with experimental measurements. Calculations at the level of the independent-particle approximation indicate that these deficiencies are, at least, partially related to the neglect of intrinsic defects typical for the congruent material. The second-order polarizability calculated within the independent-particle approximation predicts strong nonlinear coefficients for photon energies above 1.5 eV. The comparison with measured data suggests that the inclusion of self-energy effects in the nonlinear optical response leads to a better agreement with experiments. The intrinsic defects of congruent samples reduce the optical nonlinearities, in particular, for the 21 and 31 tensor components, further improving the agreement between experiments and theory.","lang":"eng"}],"file":[{"content_type":"application/pdf","file_size":791961,"file_name":"PhysRevB.87.195208.pdf","creator":"schindlm","relation":"main_file","description":"© 2013 American Physical Society","title":"Optical response of stoichiometric and congruent lithium niobate from first-principles calculations","access_level":"open_access","file_id":"18478","date_updated":"2020-08-30T14:53:40Z","date_created":"2020-08-27T22:06:46Z"}],"external_id":{"isi":["000319391000002"]},"ddc":["530"],"language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"eissn":["1550-235X"],"issn":["1098-0121"]},"has_accepted_license":"1","citation":{"bibtex":"@article{Riefer_Sanna_Schindlmayr_Schmidt_2013, title={Optical response of stoichiometric and congruent lithium niobate from first-principles calculations}, volume={87}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>}, number={19195208}, journal={Physical Review B}, publisher={American Physical Society}, author={Riefer, Arthur and Sanna, Simone and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2013} }","mla":"Riefer, Arthur, et al. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” <i>Physical Review B</i>, vol. 87, no. 19, 195208, American Physical Society, 2013, doi:<a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>.","short":"A. Riefer, S. Sanna, A. Schindlmayr, W.G. Schmidt, Physical Review B 87 (2013).","apa":"Riefer, A., Sanna, S., Schindlmayr, A., &#38; Schmidt, W. G. (2013). Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. <i>Physical Review B</i>, <i>87</i>(19), Article 195208. <a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">https://doi.org/10.1103/PhysRevB.87.195208</a>","chicago":"Riefer, Arthur, Simone Sanna, Arno Schindlmayr, and Wolf Gero Schmidt. “Optical Response of Stoichiometric and Congruent Lithium Niobate from First-Principles Calculations.” <i>Physical Review B</i> 87, no. 19 (2013). <a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">https://doi.org/10.1103/PhysRevB.87.195208</a>.","ieee":"A. Riefer, S. Sanna, A. Schindlmayr, and W. G. Schmidt, “Optical response of stoichiometric and congruent lithium niobate from first-principles calculations,” <i>Physical Review B</i>, vol. 87, no. 19, Art. no. 195208, 2013, doi: <a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>.","ama":"Riefer A, Sanna S, Schindlmayr A, Schmidt WG. Optical response of stoichiometric and congruent lithium niobate from first-principles calculations. <i>Physical Review B</i>. 2013;87(19). doi:<a href=\"https://doi.org/10.1103/PhysRevB.87.195208\">10.1103/PhysRevB.87.195208</a>"},"intvolume":"        87","date_updated":"2025-12-05T10:51:45Z","oa":"1","author":[{"first_name":"Arthur","full_name":"Riefer, Arthur","last_name":"Riefer"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"}],"volume":87,"doi":"10.1103/PhysRevB.87.195208","type":"journal_article","status":"public","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13525","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"15"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"article_type":"original","article_number":"195208","isi":"1","file_date_updated":"2020-08-30T14:53:40Z"}]