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Rohrmüller, W.G. Schmidt, U. Gerstmann, Physical Review B 95 (2017).","mla":"Rohrmüller, M., et al. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i>, vol. 95, no. 12, 2017, doi:<a href=\"https://doi.org/10.1103/physrevb.95.125310\">10.1103/physrevb.95.125310</a>.","apa":"Rohrmüller, M., Schmidt, W. G., &#38; Gerstmann, U. (2017). Electron paramagnetic resonance calculations for hydrogenated Si surfaces. <i>Physical Review B</i>, <i>95</i>(12). <a href=\"https://doi.org/10.1103/physrevb.95.125310\">https://doi.org/10.1103/physrevb.95.125310</a>","chicago":"Rohrmüller, M., Wolf Gero Schmidt, and Uwe Gerstmann. “Electron Paramagnetic Resonance Calculations for Hydrogenated Si Surfaces.” <i>Physical Review B</i> 95, no. 12 (2017). <a href=\"https://doi.org/10.1103/physrevb.95.125310\">https://doi.org/10.1103/physrevb.95.125310</a>.","ieee":"M. Rohrmüller, W. G. Schmidt, and U. 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Frigge <i>et al.</i>, “Optically excited structural transition in atomic wires on surfaces at the quantum limit,” <i>Nature</i>, vol. 544, pp. 207–211, 2017, doi: <a href=\"https://doi.org/10.1038/nature21432\">10.1038/nature21432</a>.","chicago":"Frigge, T., B. Hafke, T. Witte, B. Krenzer, C. Streubühr, A. Samad Syed, V. Mikšić Trontl, et al. “Optically Excited Structural Transition in Atomic Wires on Surfaces at the Quantum Limit.” <i>Nature</i> 544 (2017): 207–11. <a href=\"https://doi.org/10.1038/nature21432\">https://doi.org/10.1038/nature21432</a>.","ama":"Frigge T, Hafke B, Witte T, et al. 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Baroni, Journal of Physics: Condensed Matter 29 (2017).","bibtex":"@article{Giannozzi_Andreussi_Brumme_Bunau_Buongiorno Nardelli_Calandra_Car_Cavazzoni_Ceresoli_Cococcioni_et al._2017, title={Advanced capabilities for materials modelling with Quantum ESPRESSO}, volume={29}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">10.1088/1361-648x/aa8f79</a>}, number={46465901}, journal={Journal of Physics: Condensed Matter}, author={Giannozzi, P and Andreussi, O and Brumme, T and Bunau, O and Buongiorno Nardelli, M and Calandra, M and Car, R and Cavazzoni, C and Ceresoli, D and Cococcioni, M and et al.}, year={2017} }","mla":"Giannozzi, P., et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 46, 465901, 2017, doi:<a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">10.1088/1361-648x/aa8f79</a>.","ama":"Giannozzi P, Andreussi O, Brumme T, et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. <i>Journal of Physics: Condensed Matter</i>. 2017;29(46). doi:<a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">10.1088/1361-648x/aa8f79</a>","ieee":"P. Giannozzi <i>et al.</i>, “Advanced capabilities for materials modelling with Quantum ESPRESSO,” <i>Journal of Physics: Condensed Matter</i>, vol. 29, no. 46, Art. no. 465901, 2017, doi: <a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">10.1088/1361-648x/aa8f79</a>.","chicago":"Giannozzi, P, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, et al. “Advanced Capabilities for Materials Modelling with Quantum ESPRESSO.” <i>Journal of Physics: Condensed Matter</i> 29, no. 46 (2017). <a href=\"https://doi.org/10.1088/1361-648x/aa8f79\">https://doi.org/10.1088/1361-648x/aa8f79</a>."},"year":"2017","issue":"46","publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","doi":"10.1088/1361-648x/aa8f79","title":"Advanced capabilities for materials modelling with Quantum ESPRESSO","volume":29,"date_created":"2019-10-11T10:45:17Z","author":[{"first_name":"P","full_name":"Giannozzi, P","last_name":"Giannozzi"},{"first_name":"O","last_name":"Andreussi","full_name":"Andreussi, O"},{"first_name":"T","full_name":"Brumme, T","last_name":"Brumme"},{"last_name":"Bunau","full_name":"Bunau, O","first_name":"O"},{"last_name":"Buongiorno Nardelli","full_name":"Buongiorno Nardelli, M","first_name":"M"},{"first_name":"M","last_name":"Calandra","full_name":"Calandra, M"},{"last_name":"Car","full_name":"Car, R","first_name":"R"},{"first_name":"C","last_name":"Cavazzoni","full_name":"Cavazzoni, C"},{"last_name":"Ceresoli","full_name":"Ceresoli, D","first_name":"D"},{"first_name":"M","last_name":"Cococcioni","full_name":"Cococcioni, M"},{"first_name":"N","full_name":"Colonna, N","last_name":"Colonna"},{"last_name":"Carnimeo","full_name":"Carnimeo, I","first_name":"I"},{"first_name":"A","full_name":"Dal Corso, A","last_name":"Dal Corso"},{"full_name":"de Gironcoli, S","last_name":"de Gironcoli","first_name":"S"},{"full_name":"Delugas, P","last_name":"Delugas","first_name":"P"},{"first_name":"R A","full_name":"DiStasio, R A","last_name":"DiStasio"},{"full_name":"Ferretti, A","last_name":"Ferretti","first_name":"A"},{"full_name":"Floris, A","last_name":"Floris","first_name":"A"},{"full_name":"Fratesi, G","last_name":"Fratesi","first_name":"G"},{"full_name":"Fugallo, G","last_name":"Fugallo","first_name":"G"},{"first_name":"R","full_name":"Gebauer, R","last_name":"Gebauer"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Giustino, F","last_name":"Giustino","first_name":"F"},{"last_name":"Gorni","full_name":"Gorni, T","first_name":"T"},{"last_name":"Jia","full_name":"Jia, J","first_name":"J"},{"last_name":"Kawamura","full_name":"Kawamura, M","first_name":"M"},{"last_name":"Ko","full_name":"Ko, H-Y","first_name":"H-Y"},{"first_name":"A","last_name":"Kokalj","full_name":"Kokalj, A"},{"last_name":"Küçükbenli","full_name":"Küçükbenli, E","first_name":"E"},{"first_name":"M","last_name":"Lazzeri","full_name":"Lazzeri, M"},{"full_name":"Marsili, M","last_name":"Marsili","first_name":"M"},{"full_name":"Marzari, N","last_name":"Marzari","first_name":"N"},{"first_name":"F","full_name":"Mauri, F","last_name":"Mauri"},{"full_name":"Nguyen, N L","last_name":"Nguyen","first_name":"N L"},{"first_name":"H-V","last_name":"Nguyen","full_name":"Nguyen, H-V"},{"first_name":"A","last_name":"Otero-de-la-Roza","full_name":"Otero-de-la-Roza, A"},{"first_name":"L","last_name":"Paulatto","full_name":"Paulatto, L"},{"last_name":"Poncé","full_name":"Poncé, S","first_name":"S"},{"full_name":"Rocca, D","last_name":"Rocca","first_name":"D"},{"full_name":"Sabatini, R","last_name":"Sabatini","first_name":"R"},{"first_name":"B","last_name":"Santra","full_name":"Santra, B"},{"first_name":"M","full_name":"Schlipf, M","last_name":"Schlipf"},{"first_name":"A P","full_name":"Seitsonen, A P","last_name":"Seitsonen"},{"first_name":"A","full_name":"Smogunov, A","last_name":"Smogunov"},{"full_name":"Timrov, I","last_name":"Timrov","first_name":"I"},{"first_name":"T","full_name":"Thonhauser, T","last_name":"Thonhauser"},{"first_name":"P","full_name":"Umari, P","last_name":"Umari"},{"full_name":"Vast, N","last_name":"Vast","first_name":"N"},{"first_name":"X","last_name":"Wu","full_name":"Wu, X"},{"first_name":"S","last_name":"Baroni","full_name":"Baroni, S"}],"date_updated":"2025-12-16T07:55:01Z"},{"status":"public","type":"journal_article","article_number":"075205","article_type":"original","isi":"1","file_date_updated":"2020-08-30T14:39:23Z","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 B4","_id":"69"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"10024","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"790"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"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).","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>.","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} }","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"]},"doi":"10.1103/PhysRevB.93.075205","oa":"1","date_updated":"2025-12-05T09:59:57Z","author":[{"full_name":"Riefer, Arthur","last_name":"Riefer","first_name":"Arthur"},{"first_name":"Michael","last_name":"Friedrich","full_name":"Friedrich, Michael"},{"first_name":"Simone","last_name":"Sanna","full_name":"Sanna, Simone"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"volume":93,"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":[{"content_type":"application/pdf","file_size":1314637,"file_name":"PhysRevB.93.075205.pdf","creator":"schindlm","relation":"main_file","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","description":"© 2016 American Physical Society","file_id":"18469","access_level":"open_access","date_updated":"2020-08-30T14:39:23Z","date_created":"2020-08-27T20:36:43Z"}],"publication":"Physical Review B","ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000370794800004"]},"year":"2016","quality_controlled":"1","issue":"7","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","publisher":"American Physical Society","date_created":"2019-05-29T07:50:59Z"},{"title":"Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State","doi":"10.1021/acs.inorgchem.6b01704","date_updated":"2025-12-05T10:26:19Z","volume":55,"author":[{"last_name":"Vollmers","full_name":"Vollmers, Nora Jenny","first_name":"Nora Jenny"},{"full_name":"Müller, Patrick","last_name":"Müller","first_name":"Patrick"},{"last_name":"Hoffmann","full_name":"Hoffmann, Alexander","first_name":"Alexander"},{"first_name":"Sonja","full_name":"Herres-Pawlis, Sonja","last_name":"Herres-Pawlis"},{"first_name":"Martin","full_name":"Rohrmüller, Martin","last_name":"Rohrmüller"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"orcid":"0000-0002-9294-6076","last_name":"Bauer","full_name":"Bauer, Matthias","id":"47241","first_name":"Matthias"}],"date_created":"2019-09-30T11:31:03Z","year":"2016","intvolume":"        55","page":"11694-11706","citation":{"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>","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>.","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>.","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} }","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>.","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>"},"publication_identifier":{"issn":["0020-1669","1520-510X"]},"publication_status":"published","language":[{"iso":"eng"}],"_id":"13476","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"306"},{"_id":"230"},{"_id":"27"}],"user_id":"16199","status":"public","publication":"Inorganic Chemistry","type":"journal_article"},{"citation":{"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>.","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>.","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>","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. Herres-Pawlis, Journal of Computational Chemistry 37 (2016) 2181–2192.","mla":"Witte, Matthias, et al. “Optical Response of the Cu2S2diamond Core in Cu2II(NGuaS)2Cl2.” <i>Journal of Computational Chemistry</i>, vol. 37, no. 23–24, 2016, pp. 2181–92, doi:<a href=\"https://doi.org/10.1002/jcc.24439\">10.1002/jcc.24439</a>."},"intvolume":"        37","page":"2181-2192","year":"2016","issue":"23-24","publication_status":"published","publication_identifier":{"issn":["0192-8651"]},"doi":"10.1002/jcc.24439","title":"Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2","author":[{"full_name":"Witte, Matthias","last_name":"Witte","first_name":"Matthias"},{"last_name":"Grimm-Lebsanft","full_name":"Grimm-Lebsanft, Benjamin","first_name":"Benjamin"},{"first_name":"Arne","last_name":"Goos","full_name":"Goos, Arne"},{"first_name":"Stephan","full_name":"Binder, Stephan","last_name":"Binder"},{"full_name":"Rübhausen, Michael","last_name":"Rübhausen","first_name":"Michael"},{"first_name":"Martin","full_name":"Bernard, Martin","last_name":"Bernard"},{"first_name":"Adam","last_name":"Neuba","full_name":"Neuba, Adam"},{"last_name":"Gorelsky","full_name":"Gorelsky, Serge","first_name":"Serge"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"first_name":"Gerald","full_name":"Henkel, Gerald","last_name":"Henkel"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"last_name":"Herres-Pawlis","full_name":"Herres-Pawlis, Sonja","first_name":"Sonja"}],"date_created":"2019-09-30T11:34:50Z","volume":37,"date_updated":"2025-12-05T10:25:31Z","status":"public","type":"journal_article","publication":"Journal of Computational Chemistry","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"305"},{"_id":"230"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13477"},{"type":"journal_article","publication":"The Journal of Physical Chemistry B","status":"public","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"230"},{"_id":"790"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"13479","language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["1520-6106","1520-5207"]},"citation":{"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>.","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} }","apa":"Lücke, A., Ortmann, F., Panhans, M., Sanna, S., Rauls, E., Gerstmann, U., &#38; Schmidt, W. 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>","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>.","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>"},"intvolume":"       120","page":"5572-5580","year":"2016","date_created":"2019-09-30T11:42:37Z","author":[{"full_name":"Lücke, Andreas","last_name":"Lücke","first_name":"Andreas"},{"first_name":"Frank","last_name":"Ortmann","full_name":"Ortmann, Frank"},{"first_name":"Michel","full_name":"Panhans, Michel","last_name":"Panhans"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"full_name":"Rauls, Eva","last_name":"Rauls","first_name":"Eva"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","last_name":"Gerstmann","orcid":"0000-0002-4476-223X"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"volume":120,"date_updated":"2025-12-05T10:24:31Z","doi":"10.1021/acs.jpcb.6b03598","title":"Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles"}]