[{"language":[{"iso":"eng"}],"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"user_id":"15278","_id":"25","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"status":"public","publication":"Workshop on Approximate Computing (AC)","type":"conference","title":"Using Approximate Computing in Scientific Codes","author":[{"first_name":"Michael","id":"24135","full_name":"Lass, Michael","orcid":"0000-0002-5708-7632","last_name":"Lass"},{"id":"49079","full_name":"Kühne, Thomas","last_name":"Kühne","first_name":"Thomas"},{"first_name":"Christian","orcid":"0000-0001-5728-9982","last_name":"Plessl","full_name":"Plessl, Christian","id":"16153"}],"date_created":"2017-07-26T15:02:20Z","date_updated":"2023-09-26T13:25:17Z","citation":{"mla":"Lass, Michael, et al. “Using Approximate Computing in Scientific Codes.” <i>Workshop on Approximate Computing (AC)</i>, 2016.","bibtex":"@inproceedings{Lass_Kühne_Plessl_2016, title={Using Approximate Computing in Scientific Codes}, booktitle={Workshop on Approximate Computing (AC)}, author={Lass, Michael and Kühne, Thomas and Plessl, Christian}, year={2016} }","short":"M. Lass, T. Kühne, C. Plessl, in: Workshop on Approximate Computing (AC), 2016.","apa":"Lass, M., Kühne, T., &#38; Plessl, C. (2016). Using Approximate Computing in Scientific Codes. <i>Workshop on Approximate Computing (AC)</i>.","ama":"Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes. In: <i>Workshop on Approximate Computing (AC)</i>. ; 2016.","chicago":"Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing in Scientific Codes.” In <i>Workshop on Approximate Computing (AC)</i>, 2016.","ieee":"M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific Codes,” 2016."},"year":"2016","quality_controlled":"1"},{"ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000370794800004"]},"abstract":[{"lang":"eng","text":"The influence of electronic many-body interactions, spin-orbit coupling, and thermal lattice vibrations on the electronic structure of lithium niobate is calculated from first principles. Self-energy calculations in the GW approximation show that the inclusion of self-consistency in the Green function G and the screened Coulomb potential W opens the band gap far stronger than found in previous G0W0 calculations but slightly overestimates its actual value due to the neglect of excitonic effects in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining hybrid density functional theory with the QSGW0 scheme. The renormalization of the band gap due to electron-phonon coupling, derived here using molecular dynamics as well as density functional perturbation theory, reduces this value by about 0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the fundamental gap but gives rise to a Rashba-like spin texture in the conduction band."}],"file":[{"date_updated":"2020-08-30T14:39:23Z","date_created":"2020-08-27T20:36:43Z","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","description":"© 2016 American Physical Society","access_level":"open_access","file_id":"18469","relation":"main_file","creator":"schindlm","file_size":1314637,"file_name":"PhysRevB.93.075205.pdf","content_type":"application/pdf"}],"publication":"Physical Review B","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","publisher":"American Physical Society","date_created":"2019-05-29T07:50:59Z","year":"2016","quality_controlled":"1","issue":"7","article_number":"075205","isi":"1","article_type":"original","file_date_updated":"2020-08-30T14:39:23Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"10024","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"790"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"status":"public","type":"journal_article","doi":"10.1103/PhysRevB.93.075205","date_updated":"2025-12-05T09:59:57Z","oa":"1","author":[{"first_name":"Arthur","full_name":"Riefer, Arthur","last_name":"Riefer"},{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","id":"458","full_name":"Schindlmayr, Arno","first_name":"Arno"},{"full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"}],"volume":93,"citation":{"apa":"Riefer, A., Friedrich, M., Sanna, S., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2016). LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. <i>Physical Review B</i>, <i>93</i>(7), Article 075205. <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">https://doi.org/10.1103/PhysRevB.93.075205</a>","short":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Physical Review B 93 (2016).","bibtex":"@article{Riefer_Friedrich_Sanna_Gerstmann_Schindlmayr_Schmidt_2016, title={LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects}, volume={93}, DOI={<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>}, number={7075205}, journal={Physical Review B}, publisher={American Physical Society}, author={Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2016} }","mla":"Riefer, Arthur, et al. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” <i>Physical Review B</i>, vol. 93, no. 7, 075205, American Physical Society, 2016, doi:<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>.","chicago":"Riefer, Arthur, Michael Friedrich, Simone Sanna, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “LiNbO3 Electronic Structure: Many-Body Interactions, Spin-Orbit Coupling, and Thermal Effects.” <i>Physical Review B</i> 93, no. 7 (2016). <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">https://doi.org/10.1103/PhysRevB.93.075205</a>.","ieee":"A. Riefer, M. Friedrich, S. Sanna, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects,” <i>Physical Review B</i>, vol. 93, no. 7, Art. no. 075205, 2016, doi: <a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>.","ama":"Riefer A, Friedrich M, Sanna S, Gerstmann U, Schindlmayr A, Schmidt WG. LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects. <i>Physical Review B</i>. 2016;93(7). doi:<a href=\"https://doi.org/10.1103/PhysRevB.93.075205\">10.1103/PhysRevB.93.075205</a>"},"intvolume":"        93","publication_status":"published","has_accepted_license":"1","publication_identifier":{"issn":["2469-9950"],"eissn":["2469-9969"]}},{"abstract":[{"lang":"eng","text":"The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are calculated within density‐functional perturbation theory. The longitudinal optical phonon modes are theoretically derived and compared with available experimental data. Our results confirm the recent phonon assignment proposed by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies. A comparison with the phonon band structure of the related material LiNbO3 shows minor differences that can be traced to the atomic‐mass difference between Ta and Nb. The presence of phonons with imaginary frequencies for the paraelectric phase suggests that it does not correspond to a minimum energy structure, and is compatible with an order‐disorder type phase transition."}],"file":[{"file_size":402594,"description":"© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","file_id":"18577","access_level":"closed","file_name":"pssb.201552576.pdf","date_updated":"2020-08-30T14:41:39Z","date_created":"2020-08-28T14:22:11Z","creator":"schindlm","relation":"main_file","content_type":"application/pdf"}],"publication":"Physica Status Solidi B","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000374142500015"]},"year":"2016","quality_controlled":"1","issue":"4","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","publisher":"Wiley-VCH","date_created":"2019-05-29T07:52:52Z","status":"public","type":"journal_article","article_type":"original","isi":"1","file_date_updated":"2020-08-30T14:41:39Z","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"_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"}],"_id":"10025","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"citation":{"ama":"Friedrich M, Schindlmayr A, Schmidt WG, Sanna S. LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>. 2016;253(4):683-689. doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>","ieee":"M. Friedrich, A. Schindlmayr, W. G. Schmidt, and S. Sanna, “LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles,” <i>Physica Status Solidi B</i>, vol. 253, no. 4, pp. 683–689, 2016, doi: <a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>.","chicago":"Friedrich, Michael, Arno Schindlmayr, Wolf Gero Schmidt, and Simone Sanna. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i> 253, no. 4 (2016): 683–89. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>.","apa":"Friedrich, M., Schindlmayr, A., Schmidt, W. G., &#38; Sanna, S. (2016). LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles. <i>Physica Status Solidi B</i>, <i>253</i>(4), 683–689. <a href=\"https://doi.org/10.1002/pssb.201552576\">https://doi.org/10.1002/pssb.201552576</a>","short":"M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. Sanna, Physica Status Solidi B 253 (2016) 683–689.","mla":"Friedrich, Michael, et al. “LiTaO3 Phonon Dispersion and Ferroelectric Transition Calculated from First Principles.” <i>Physica Status Solidi B</i>, vol. 253, no. 4, Wiley-VCH, 2016, pp. 683–89, doi:<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>.","bibtex":"@article{Friedrich_Schindlmayr_Schmidt_Sanna_2016, title={LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles}, volume={253}, DOI={<a href=\"https://doi.org/10.1002/pssb.201552576\">10.1002/pssb.201552576</a>}, number={4}, journal={Physica Status Solidi B}, publisher={Wiley-VCH}, author={Friedrich, Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}, year={2016}, pages={683–689} }"},"page":"683-689","intvolume":"       253","publication_status":"published","has_accepted_license":"1","publication_identifier":{"issn":["0370-1972"],"eissn":["1521-3951"]},"doi":"10.1002/pssb.201552576","date_updated":"2025-12-05T09:58:55Z","author":[{"full_name":"Friedrich, Michael","last_name":"Friedrich","first_name":"Michael"},{"id":"458","full_name":"Schindlmayr, Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","first_name":"Arno"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"}],"volume":253},{"intvolume":"        27","citation":{"apa":"Tebi, S., Aldahhak, H., Serrano, G., Schöfberger, W., Rauls, E., Schmidt, W. G., Koch, R., &#38; Müllegger, S. (2016). Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). <i>Nanotechnology</i>, <i>27</i>, Article 025704. <a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">https://doi.org/10.1088/0957-4484/27/2/025704</a>","bibtex":"@article{Tebi_Aldahhak_Serrano_Schöfberger_Rauls_Schmidt_Koch_Müllegger_2016, title={Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)}, volume={27}, DOI={<a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">10.1088/0957-4484/27/2/025704</a>}, number={025704}, journal={Nanotechnology}, author={Tebi, Stefano and Aldahhak, Hazem and Serrano, Giulia and Schöfberger, Wolfgang and Rauls, Eva and Schmidt, Wolf Gero and Koch, Reinhold and Müllegger, Stefan}, year={2016} }","short":"S. Tebi, H. Aldahhak, G. Serrano, W. Schöfberger, E. Rauls, W.G. Schmidt, R. Koch, S. Müllegger, Nanotechnology 27 (2016).","mla":"Tebi, Stefano, et al. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).” <i>Nanotechnology</i>, vol. 27, 025704, 2016, doi:<a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">10.1088/0957-4484/27/2/025704</a>.","chicago":"Tebi, Stefano, Hazem Aldahhak, Giulia Serrano, Wolfgang Schöfberger, Eva Rauls, Wolf Gero Schmidt, Reinhold Koch, and Stefan Müllegger. “Manipulation Resolves Non-Trivial Structure of Corrole Monolayer on Ag(111).” <i>Nanotechnology</i> 27 (2016). <a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">https://doi.org/10.1088/0957-4484/27/2/025704</a>.","ieee":"S. Tebi <i>et al.</i>, “Manipulation resolves non-trivial structure of corrole monolayer on Ag(111),” <i>Nanotechnology</i>, vol. 27, Art. no. 025704, 2016, doi: <a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">10.1088/0957-4484/27/2/025704</a>.","ama":"Tebi S, Aldahhak H, Serrano G, et al. Manipulation resolves non-trivial structure of corrole monolayer on Ag(111). <i>Nanotechnology</i>. 2016;27. doi:<a href=\"https://doi.org/10.1088/0957-4484/27/2/025704\">10.1088/0957-4484/27/2/025704</a>"},"year":"2016","publication_identifier":{"issn":["0957-4484","1361-6528"]},"publication_status":"published","doi":"10.1088/0957-4484/27/2/025704","title":"Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)","volume":27,"author":[{"last_name":"Tebi","full_name":"Tebi, Stefano","first_name":"Stefano"},{"last_name":"Aldahhak","full_name":"Aldahhak, Hazem","first_name":"Hazem"},{"last_name":"Serrano","full_name":"Serrano, Giulia","first_name":"Giulia"},{"full_name":"Schöfberger, Wolfgang","last_name":"Schöfberger","first_name":"Wolfgang"},{"last_name":"Rauls","full_name":"Rauls, Eva","first_name":"Eva"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"first_name":"Reinhold","last_name":"Koch","full_name":"Koch, Reinhold"},{"full_name":"Müllegger, Stefan","last_name":"Müllegger","first_name":"Stefan"}],"date_created":"2019-09-30T12:29:16Z","date_updated":"2025-12-05T10:20:57Z","status":"public","publication":"Nanotechnology","type":"journal_article","funded_apc":"1","language":[{"iso":"eng"}],"article_number":"025704","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","_id":"13492","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"citation":{"apa":"Vollmers, N. J., Müller, P., Hoffmann, A., Herres-Pawlis, S., Rohrmüller, M., Schmidt, W. G., Gerstmann, U., &#38; Bauer, M. (2016). Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. <i>Inorganic Chemistry</i>, <i>55</i>, 11694–11706. <a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">https://doi.org/10.1021/acs.inorgchem.6b01704</a>","short":"N.J. Vollmers, P. Müller, A. Hoffmann, S. Herres-Pawlis, M. Rohrmüller, W.G. Schmidt, U. Gerstmann, M. Bauer, Inorganic Chemistry 55 (2016) 11694–11706.","mla":"Vollmers, Nora Jenny, et al. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” <i>Inorganic Chemistry</i>, vol. 55, 2016, pp. 11694–706, doi:<a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">10.1021/acs.inorgchem.6b01704</a>.","bibtex":"@article{Vollmers_Müller_Hoffmann_Herres-Pawlis_Rohrmüller_Schmidt_Gerstmann_Bauer_2016, title={Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State}, volume={55}, DOI={<a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">10.1021/acs.inorgchem.6b01704</a>}, journal={Inorganic Chemistry}, author={Vollmers, Nora Jenny and Müller, Patrick and Hoffmann, Alexander and Herres-Pawlis, Sonja and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe and Bauer, Matthias}, year={2016}, pages={11694–11706} }","ama":"Vollmers NJ, Müller P, Hoffmann A, et al. Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State. <i>Inorganic Chemistry</i>. 2016;55:11694-11706. doi:<a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">10.1021/acs.inorgchem.6b01704</a>","ieee":"N. J. Vollmers <i>et al.</i>, “Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State,” <i>Inorganic Chemistry</i>, vol. 55, pp. 11694–11706, 2016, doi: <a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">10.1021/acs.inorgchem.6b01704</a>.","chicago":"Vollmers, Nora Jenny, Patrick Müller, Alexander Hoffmann, Sonja Herres-Pawlis, Martin Rohrmüller, Wolf Gero Schmidt, Uwe Gerstmann, and Matthias Bauer. “Experimental and Theoretical High-Energy-Resolution X-Ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State.” <i>Inorganic Chemistry</i> 55 (2016): 11694–706. <a href=\"https://doi.org/10.1021/acs.inorgchem.6b01704\">https://doi.org/10.1021/acs.inorgchem.6b01704</a>."},"intvolume":"        55","page":"11694-11706","year":"2016","publication_status":"published","publication_identifier":{"issn":["0020-1669","1520-510X"]},"doi":"10.1021/acs.inorgchem.6b01704","title":"Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State","date_created":"2019-09-30T11:31:03Z","author":[{"full_name":"Vollmers, Nora Jenny","last_name":"Vollmers","first_name":"Nora Jenny"},{"last_name":"Müller","full_name":"Müller, Patrick","first_name":"Patrick"},{"full_name":"Hoffmann, Alexander","last_name":"Hoffmann","first_name":"Alexander"},{"full_name":"Herres-Pawlis, Sonja","last_name":"Herres-Pawlis","first_name":"Sonja"},{"first_name":"Martin","full_name":"Rohrmüller, Martin","last_name":"Rohrmüller"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"},{"first_name":"Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171"},{"first_name":"Matthias","id":"47241","full_name":"Bauer, Matthias","last_name":"Bauer","orcid":"0000-0002-9294-6076"}],"volume":55,"date_updated":"2025-12-05T10:26:19Z","status":"public","type":"journal_article","publication":"Inorganic Chemistry","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"306"},{"_id":"230"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13476"},{"publication_identifier":{"issn":["0192-8651"]},"publication_status":"published","issue":"23-24","year":"2016","intvolume":"        37","page":"2181-2192","citation":{"ama":"Witte M, Grimm-Lebsanft B, Goos A, et al. Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. <i>Journal of Computational Chemistry</i>. 2016;37(23-24):2181-2192. doi:<a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>","chicago":"Witte, Matthias, Benjamin Grimm-Lebsanft, Arne Goos, Stephan Binder, Michael Rübhausen, Martin Bernard, Adam Neuba, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” <i>Journal of Computational Chemistry</i> 37, no. 23–24 (2016): 2181–92. <a href=\"https://doi.org/10.1002/jcc.24439\">https://doi.org/10.1002/jcc.24439</a>.","ieee":"M. Witte <i>et al.</i>, “Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2,” <i>Journal of Computational Chemistry</i>, vol. 37, no. 23–24, pp. 2181–2192, 2016, doi: <a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>.","apa":"Witte, M., Grimm-Lebsanft, B., Goos, A., Binder, S., Rübhausen, M., Bernard, M., Neuba, A., Gorelsky, S., Gerstmann, U., Henkel, G., Schmidt, W. G., &#38; Herres-Pawlis, S. (2016). Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2. <i>Journal of Computational Chemistry</i>, <i>37</i>(23–24), 2181–2192. <a href=\"https://doi.org/10.1002/jcc.24439\">https://doi.org/10.1002/jcc.24439</a>","bibtex":"@article{Witte_Grimm-Lebsanft_Goos_Binder_Rübhausen_Bernard_Neuba_Gorelsky_Gerstmann_Henkel_et al._2016, title={Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2}, volume={37}, DOI={<a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>}, number={23–24}, journal={Journal of Computational Chemistry}, author={Witte, Matthias and Grimm-Lebsanft, Benjamin and Goos, Arne and Binder, Stephan and Rübhausen, Michael and Bernard, Martin and Neuba, Adam and Gorelsky, Serge and Gerstmann, Uwe and Henkel, Gerald and et al.}, year={2016}, pages={2181–2192} }","short":"M. Witte, B. Grimm-Lebsanft, A. Goos, S. Binder, M. Rübhausen, M. Bernard, A. Neuba, S. Gorelsky, U. Gerstmann, G. Henkel, W.G. Schmidt, S. 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G. (2016). Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. <i>The Journal of Physical Chemistry B</i>, <i>120</i>, 5572–5580. <a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">https://doi.org/10.1021/acs.jpcb.6b03598</a>","bibtex":"@article{Lücke_Ortmann_Panhans_Sanna_Rauls_Gerstmann_Schmidt_2016, title={Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles}, volume={120}, DOI={<a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">10.1021/acs.jpcb.6b03598</a>}, journal={The Journal of Physical Chemistry B}, author={Lücke, Andreas and Ortmann, Frank and Panhans, Michel and Sanna, Simone and Rauls, Eva and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2016}, pages={5572–5580} }","short":"A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580.","mla":"Lücke, Andreas, et al. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” <i>The Journal of Physical Chemistry B</i>, vol. 120, 2016, pp. 5572–80, doi:<a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">10.1021/acs.jpcb.6b03598</a>.","ama":"Lücke A, Ortmann F, Panhans M, et al. Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles. <i>The Journal of Physical Chemistry B</i>. 2016;120:5572-5580. doi:<a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">10.1021/acs.jpcb.6b03598</a>","ieee":"A. Lücke <i>et al.</i>, “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles,” <i>The Journal of Physical Chemistry B</i>, vol. 120, pp. 5572–5580, 2016, doi: <a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">10.1021/acs.jpcb.6b03598</a>.","chicago":"Lücke, Andreas, Frank Ortmann, Michel Panhans, Simone Sanna, Eva Rauls, Uwe Gerstmann, and Wolf Gero Schmidt. “Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles.” <i>The Journal of Physical Chemistry B</i> 120 (2016): 5572–80. <a href=\"https://doi.org/10.1021/acs.jpcb.6b03598\">https://doi.org/10.1021/acs.jpcb.6b03598</a>."},"publication_identifier":{"issn":["1520-6106","1520-5207"]},"publication_status":"published"},{"status":"public","type":"journal_article","publication":"The Journal of Physical Chemistry C","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13480","citation":{"apa":"Paulheim, A., Marquardt, C., Aldahhak, H., Rauls, E., Schmidt, W. 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