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Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. <i>The Journal of Physical Chemistry C</i>. 2020;(124):6090-6102. doi:<a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>","ieee":"H. Aldahhak <i>et al.</i>, “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” <i>The Journal of Physical Chemistry C</i>, no. 124, pp. 6090–6102, 2020, doi: <a href=\"https://doi.org/10.1021/acs.jpcc.9b11116\">10.1021/acs.jpcc.9b11116</a>.","chicago":"Aldahhak, Hazem, Paulina Powroźnik, Piotr Pander, Wiesław Jakubik, Fernando B. 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Carbon vacancy-related centers in &#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mn&#62;3&#60;/mml:mn&#62;&#60;mml:mi&#62;C&#60;/mml:mi&#62;&#60;/mml:math&#62;-silicon carbide: Negative-&#60;mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"&#62;&#60;mml:mi&#62;U&#60;/mml:mi&#62;&#60;/mml:math&#62; properties and structural transformation. <i>Physical Review B</i>, <i>101</i>(18), Article 184108. <a href=\"https://doi.org/10.1103/physrevb.101.184108\">https://doi.org/10.1103/physrevb.101.184108</a>","ieee":"H. J. von Bardeleben, E. Rauls, and U. 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Excited-state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV-based time- and angle-resolved photoemission spectroscopy. <i>Physical Review B</i>. 2019;99(15). doi:<a href=\"https://doi.org/10.1103/physrevb.99.155107\">10.1103/physrevb.99.155107</a>","chicago":"Nicholson, C. W., M. Puppin, A. Lücke, Uwe Gerstmann, Marvin Krenz, Wolf Gero Schmidt, L. Rettig, R. Ernstorfer, and M. Wolf. “Excited-State Band Mapping and Momentum-Resolved Ultrafast Population Dynamics in In/Si(111) Nanowires Investigated with XUV-Based Time- and Angle-Resolved Photoemission Spectroscopy.” <i>Physical Review B</i> 99, no. 15 (2019). <a href=\"https://doi.org/10.1103/physrevb.99.155107\">https://doi.org/10.1103/physrevb.99.155107</a>.","ieee":"C. W. 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W.","last_name":"Nicholson"},{"first_name":"M.","full_name":"Puppin, M.","last_name":"Puppin"},{"last_name":"Lücke","full_name":"Lücke, A.","first_name":"A."},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"},{"id":"52309","full_name":"Krenz, Marvin","last_name":"Krenz","first_name":"Marvin"},{"id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero"},{"last_name":"Rettig","full_name":"Rettig, L.","first_name":"L."},{"first_name":"R.","last_name":"Ernstorfer","full_name":"Ernstorfer, R."},{"full_name":"Wolf, M.","last_name":"Wolf","first_name":"M."}],"volume":99,"status":"public","type":"journal_article","article_number":"155107","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - B4: TRR 142 - Subproject B4","_id":"69"}],"_id":"29746","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}]},{"type":"journal_article","status":"public","department":[{"_id":"296"},{"_id":"295"},{"_id":"230"},{"_id":"429"},{"_id":"170"},{"_id":"35"}],"user_id":"171","_id":"13365","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"file_date_updated":"2020-08-30T14:29:27Z","isi":"1","article_type":"original","has_accepted_license":"1","publication_identifier":{"eissn":["2515-7639"]},"publication_status":"published","page":"045003","intvolume":"         2","citation":{"short":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 2 (2019) 045003.","bibtex":"@article{Neufeld_Bocchini_Gerstmann_Schindlmayr_Schmidt_2019, title={Potassium titanyl phosphate (KTP) quasiparticle energies and optical response}, volume={2}, DOI={<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>}, journal={Journal of Physics: Materials}, publisher={IOP Publishing}, author={Neufeld, Sergej and Bocchini, Adriana and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}, year={2019}, pages={045003} }","mla":"Neufeld, Sergej, et al. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” <i>Journal of Physics: Materials</i>, vol. 2, IOP Publishing, 2019, p. 045003, doi:<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>.","apa":"Neufeld, S., Bocchini, A., Gerstmann, U., Schindlmayr, A., &#38; Schmidt, W. G. (2019). Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. <i>Journal of Physics: Materials</i>, <i>2</i>, 045003. <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">https://doi.org/10.1088/2515-7639/ab29ba</a>","ieee":"S. Neufeld, A. Bocchini, U. Gerstmann, A. Schindlmayr, and W. G. Schmidt, “Potassium titanyl phosphate (KTP) quasiparticle energies and optical response,” <i>Journal of Physics: Materials</i>, vol. 2, p. 045003, 2019, doi: <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>.","chicago":"Neufeld, Sergej, Adriana Bocchini, Uwe Gerstmann, Arno Schindlmayr, and Wolf Gero Schmidt. “Potassium Titanyl Phosphate (KTP) Quasiparticle Energies and Optical Response.” <i>Journal of Physics: Materials</i> 2 (2019): 045003. <a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">https://doi.org/10.1088/2515-7639/ab29ba</a>.","ama":"Neufeld S, Bocchini A, Gerstmann U, Schindlmayr A, Schmidt WG. Potassium titanyl phosphate (KTP) quasiparticle energies and optical response. <i>Journal of Physics: Materials</i>. 2019;2:045003. doi:<a href=\"https://doi.org/10.1088/2515-7639/ab29ba\">10.1088/2515-7639/ab29ba</a>"},"volume":2,"author":[{"id":"23261","full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej"},{"first_name":"Adriana","id":"58349","full_name":"Bocchini, Adriana","orcid":"https://orcid.org/0000-0002-2134-3075","last_name":"Bocchini"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"first_name":"Arno","id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt"}],"oa":"1","date_updated":"2023-04-21T11:36:12Z","doi":"10.1088/2515-7639/ab29ba","publication":"Journal of Physics: Materials","file":[{"date_updated":"2020-08-30T14:29:27Z","date_created":"2020-08-28T09:07:18Z","creator":"schindlm","description":"Creative Commons Attribution 3.0 Unported Public License (CC BY 3.0)","file_size":1481174,"title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response","access_level":"open_access","file_name":"Neufeld_2019_J._Phys._Mater._2_045003.pdf","file_id":"18535","content_type":"application/pdf","relation":"main_file"}],"abstract":[{"text":"The KTiOPO4 (KTP) band structure and dielectric function are calculated on various levels of theory starting from density-functional calculations. Within the independent-particle approximation an electronic transport gap of 2.97 eV is obtained that widens to about 5.23 eV when quasiparticle effects are included using the GW approximation. The optical response is shown to be strongly anisotropic due to (i) the slight asymmetry of the TiO6 octahedra in the (001) plane and (ii) their anisotropic distribution along the [001] and [100] directions. In addition, excitonic effects are very important: The solution of the Bethe–Salpeter equation indicates exciton binding energies of the order of 1.5 eV. Calculations that include both quasiparticle and excitonic effects are in good agreement with the measured reflectivity.","lang":"eng"}],"external_id":{"isi":["000560410300003"]},"language":[{"iso":"eng"}],"ddc":["530"],"quality_controlled":"1","year":"2019","date_created":"2019-09-19T14:34:16Z","publisher":"IOP Publishing","title":"Potassium titanyl phosphate (KTP) quasiparticle energies and optical response"},{"oa":"1","date_updated":"2023-04-21T11:37:48Z","volume":31,"author":[{"first_name":"Adriana","last_name":"Bocchini","orcid":"https://orcid.org/0000-0002-2134-3075","id":"58349","full_name":"Bocchini, Adriana"},{"id":"23261","full_name":"Neufeld, Sergej","last_name":"Neufeld","first_name":"Sergej"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"}],"date_created":"2019-09-20T12:22:27Z","title":"Oxygen and potassium vacancies in KTP calculated from first principles","doi":"10.1088/1361-648x/ab295c","main_file_link":[{"open_access":"1"}],"publication_identifier":{"issn":["0953-8984","1361-648X"]},"publication_status":"published","year":"2019","page":"385401","intvolume":"        31","citation":{"mla":"Bocchini, Adriana, et al. “Oxygen and Potassium Vacancies in KTP Calculated from First Principles.” <i>Journal of Physics: Condensed Matter</i>, vol. 31, 2019, p. 385401, doi:<a href=\"https://doi.org/10.1088/1361-648x/ab295c\">10.1088/1361-648x/ab295c</a>.","short":"A. Bocchini, S. Neufeld, U. Gerstmann, W.G. Schmidt, Journal of Physics: Condensed Matter 31 (2019) 385401.","bibtex":"@article{Bocchini_Neufeld_Gerstmann_Schmidt_2019, title={Oxygen and potassium vacancies in KTP calculated from first principles}, volume={31}, DOI={<a href=\"https://doi.org/10.1088/1361-648x/ab295c\">10.1088/1361-648x/ab295c</a>}, journal={Journal of Physics: Condensed Matter}, author={Bocchini, Adriana and Neufeld, Sergej and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2019}, pages={385401} }","apa":"Bocchini, A., Neufeld, S., Gerstmann, U., &#38; Schmidt, W. G. (2019). Oxygen and potassium vacancies in KTP calculated from first principles. <i>Journal of Physics: Condensed Matter</i>, <i>31</i>, 385401. <a href=\"https://doi.org/10.1088/1361-648x/ab295c\">https://doi.org/10.1088/1361-648x/ab295c</a>","ama":"Bocchini A, Neufeld S, Gerstmann U, Schmidt WG. Oxygen and potassium vacancies in KTP calculated from first principles. <i>Journal of Physics: Condensed Matter</i>. 2019;31:385401. doi:<a href=\"https://doi.org/10.1088/1361-648x/ab295c\">10.1088/1361-648x/ab295c</a>","ieee":"A. Bocchini, S. Neufeld, U. Gerstmann, and W. G. 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