[{"publication_status":"published","issue":"19","year":"2016","citation":{"apa":"Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., &#38; Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. <i>Journal of Computational Chemistry</i>, <i>37</i>(19), 1828–1838. <a href=\"https://doi.org/10.1002/jcc.24398\">https://doi.org/10.1002/jcc.24398</a>","mla":"Köster, Andreas, et al. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.” <i>Journal of Computational Chemistry</i>, vol. 37, no. 19, 2016, pp. 1828–38, doi:<a href=\"https://doi.org/10.1002/jcc.24398\">10.1002/jcc.24398</a>.","bibtex":"@article{Köster_Spura_Rutkai_Kessler_Wiebeler_Vrabec_Kühne_2016, title={Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations}, volume={37}, DOI={<a href=\"https://doi.org/10.1002/jcc.24398\">10.1002/jcc.24398</a>}, number={19}, journal={Journal of Computational Chemistry}, author={Köster, Andreas and Spura, Thomas and Rutkai, Gábor and Kessler, Jan and Wiebeler, Hendrik and Vrabec, Jadran and Kühne, Thomas D.}, year={2016}, pages={1828–1838} }","short":"A. Köster, T. Spura, G. Rutkai, J. Kessler, H. Wiebeler, J. Vrabec, T.D. Kühne, Journal of Computational Chemistry 37 (2016) 1828–1838.","ama":"Köster A, Spura T, Rutkai G, et al. Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. <i>Journal of Computational Chemistry</i>. 2016;37(19):1828-1838. doi:<a href=\"https://doi.org/10.1002/jcc.24398\">10.1002/jcc.24398</a>","chicago":"Köster, Andreas, Thomas Spura, Gábor Rutkai, Jan Kessler, Hendrik Wiebeler, Jadran Vrabec, and Thomas D. Kühne. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.” <i>Journal of Computational Chemistry</i> 37, no. 19 (2016): 1828–38. <a href=\"https://doi.org/10.1002/jcc.24398\">https://doi.org/10.1002/jcc.24398</a>.","ieee":"A. Köster <i>et al.</i>, “Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations,” <i>Journal of Computational Chemistry</i>, vol. 37, no. 19, pp. 1828–1838, 2016."},"intvolume":"        37","page":"1828-1838","date_updated":"2022-01-06T06:51:31Z","author":[{"last_name":"Köster","full_name":"Köster, Andreas","first_name":"Andreas"},{"first_name":"Thomas","full_name":"Spura, Thomas","last_name":"Spura"},{"full_name":"Rutkai, Gábor","last_name":"Rutkai","first_name":"Gábor"},{"first_name":"Jan","full_name":"Kessler, Jan","last_name":"Kessler"},{"first_name":"Hendrik","full_name":"Wiebeler, Hendrik","last_name":"Wiebeler"},{"first_name":"Jadran","full_name":"Vrabec, Jadran","last_name":"Vrabec"},{"first_name":"Thomas D.","last_name":"Kühne","full_name":"Kühne, Thomas D."}],"date_created":"2019-09-16T12:53:28Z","volume":37,"title":"Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations","doi":"10.1002/jcc.24398","type":"journal_article","publication":"Journal of Computational Chemistry","abstract":[{"text":"The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting force-matched water models are typically less accurate than fully empirical force fields in predicting thermodynamic properties, they are nevertheless much more accurate than generally appreciated in reproducing the structure of liquid water and in fact superseding most of the commonly used empirical water models. This development demonstrates the feasibility to routinely parametrize computationally efficient yet predictive potential energy functions based on accurate ab initio molecular dynamics simulations for a large variety of different systems. © 2016 Wiley Periodicals, Inc.","lang":"eng"}],"status":"public","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13241","user_id":"71692","department":[{"_id":"304"}],"keyword":["liquid water","force matching","ab initio","molecular dynamics","Monte Carlo"],"language":[{"iso":"eng"}]},{"type":"journal_article","publication":"Flexible Services and Manufacturing Journal","status":"public","user_id":"40778","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13252","language":[{"iso":"eng"}],"publication_status":"published","publication_identifier":{"issn":["1936-6582","1936-6590"]},"citation":{"apa":"Tierney, K., Pacino, D., &#38; Voß, S. (2016). Solving the Pre-Marshalling Problem to Optimality with A* and IDA*. <i>Flexible Services and Manufacturing Journal</i>, 223–259. <a href=\"https://doi.org/10.1007/s10696-016-9246-6\">https://doi.org/10.1007/s10696-016-9246-6</a>","mla":"Tierney, Kevin, et al. “Solving the Pre-Marshalling Problem to Optimality with A* and IDA*.” <i>Flexible Services and Manufacturing Journal</i>, 2016, pp. 223–59, doi:<a href=\"https://doi.org/10.1007/s10696-016-9246-6\">10.1007/s10696-016-9246-6</a>.","bibtex":"@article{Tierney_Pacino_Voß_2016, title={Solving the Pre-Marshalling Problem to Optimality with A* and IDA*}, DOI={<a href=\"https://doi.org/10.1007/s10696-016-9246-6\">10.1007/s10696-016-9246-6</a>}, journal={Flexible Services and Manufacturing Journal}, author={Tierney, Kevin and Pacino, Dario and Voß, Stefan}, year={2016}, pages={223–259} }","short":"K. Tierney, D. Pacino, S. Voß, Flexible Services and Manufacturing Journal (2016) 223–259.","ama":"Tierney K, Pacino D, Voß S. Solving the Pre-Marshalling Problem to Optimality with A* and IDA*. <i>Flexible Services and Manufacturing Journal</i>. 2016:223-259. doi:<a href=\"https://doi.org/10.1007/s10696-016-9246-6\">10.1007/s10696-016-9246-6</a>","ieee":"K. Tierney, D. Pacino, and S. Voß, “Solving the Pre-Marshalling Problem to Optimality with A* and IDA*,” <i>Flexible Services and Manufacturing Journal</i>, pp. 223–259, 2016.","chicago":"Tierney, Kevin, Dario Pacino, and Stefan Voß. “Solving the Pre-Marshalling Problem to Optimality with A* and IDA*.” <i>Flexible Services and Manufacturing Journal</i>, 2016, 223–59. <a href=\"https://doi.org/10.1007/s10696-016-9246-6\">https://doi.org/10.1007/s10696-016-9246-6</a>."},"page":"223-259","year":"2016","date_created":"2019-09-17T13:53:21Z","author":[{"full_name":"Tierney, Kevin","last_name":"Tierney","first_name":"Kevin"},{"first_name":"Dario","last_name":"Pacino","full_name":"Pacino, Dario"},{"full_name":"Voß, Stefan","last_name":"Voß","first_name":"Stefan"}],"date_updated":"2022-01-06T06:51:31Z","doi":"10.1007/s10696-016-9246-6","title":"Solving the Pre-Marshalling Problem to Optimality with A* and IDA*"},{"publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","year":"2016","citation":{"ieee":"M. Rüsing <i>et al.</i>, “Vibrational properties of LiNb1−xTaxO3 mixed crystals,” <i>Physical Review B</i>, 2016, doi: <a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>.","chicago":"Rüsing, Michael, Simone Sanna, Sergej Neufeld, Gerhard Berth, Wolf Gero Schmidt, Artur Zrenner, H. Yu, Y. Wang, and H. Zhang. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” <i>Physical Review B</i>, 2016. <a href=\"https://doi.org/10.1103/physrevb.93.184305\">https://doi.org/10.1103/physrevb.93.184305</a>.","ama":"Rüsing M, Sanna S, Neufeld S, et al. Vibrational properties of LiNb1−xTaxO3 mixed crystals. <i>Physical Review B</i>. Published online 2016. doi:<a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>","mla":"Rüsing, Michael, et al. “Vibrational Properties of LiNb1−xTaxO3 Mixed Crystals.” <i>Physical Review B</i>, 2016, doi:<a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>.","bibtex":"@article{Rüsing_Sanna_Neufeld_Berth_Schmidt_Zrenner_Yu_Wang_Zhang_2016, title={Vibrational properties of LiNb1−xTaxO3 mixed crystals}, DOI={<a href=\"https://doi.org/10.1103/physrevb.93.184305\">10.1103/physrevb.93.184305</a>}, journal={Physical Review B}, author={Rüsing, Michael and Sanna, Simone and Neufeld, Sergej and Berth, Gerhard and Schmidt, Wolf Gero and Zrenner, Artur and Yu, H. and Wang, Y. and Zhang, H.}, year={2016} }","short":"M. Rüsing, S. Sanna, S. Neufeld, G. Berth, W.G. Schmidt, A. Zrenner, H. Yu, Y. Wang, H. Zhang, Physical Review B (2016).","apa":"Rüsing, M., Sanna, S., Neufeld, S., Berth, G., Schmidt, W. G., Zrenner, A., Yu, H., Wang, Y., &#38; Zhang, H. (2016). Vibrational properties of LiNb1−xTaxO3 mixed crystals. <i>Physical Review B</i>. <a href=\"https://doi.org/10.1103/physrevb.93.184305\">https://doi.org/10.1103/physrevb.93.184305</a>"},"date_updated":"2023-10-11T07:28:32Z","author":[{"first_name":"Michael","last_name":"Rüsing","orcid":"0000-0003-4682-4577","full_name":"Rüsing, Michael","id":"22501"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"first_name":"Sergej","id":"23261","full_name":"Neufeld, Sergej","last_name":"Neufeld"},{"first_name":"Gerhard","full_name":"Berth, Gerhard","id":"53","last_name":"Berth"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"first_name":"Artur","orcid":"0000-0002-5190-0944","last_name":"Zrenner","full_name":"Zrenner, Artur","id":"606"},{"first_name":"H.","full_name":"Yu, H.","last_name":"Yu"},{"last_name":"Wang","full_name":"Wang, Y.","first_name":"Y."},{"last_name":"Zhang","full_name":"Zhang, H.","first_name":"H."}],"date_created":"2019-05-29T07:55:07Z","title":"Vibrational properties of LiNb1−xTaxO3 mixed crystals","doi":"10.1103/physrevb.93.184305","publication":"Physical Review B","type":"journal_article","abstract":[{"text":"Congruent lithium niobate and lithium tantalate mixed crystals have been grown over the complete\r\ncompositional range with the Czochralski method. The structural and vibrational properties of the mixed\r\ncrystals are studied extensively by x-ray diffraction measurements, Raman spectroscopy, and density functional\r\ntheory. The measured lattice parameters and vibrational frequencies are in good agreement with our theoretical\r\npredictions. The observed dependence of the Raman frequencies on the crystal composition is discussed on the\r\nbasis of the calculated phonon displacement patterns. The phononic contribution to the static dielectric tensor\r\nis calculated by means of the generalized Lyddane-Sachs-Teller relation. Due to the pronounced dependence of\r\nthe optical response on the Ta concentration, lithium niobate tantalate mixed crystals represent a perfect model\r\nsystem to study the properties of uniaxial mixed ferroelectric materials for application in integrated optics.","lang":"eng"}],"status":"public","_id":"10026","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53","grant_number":"231447078"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4","grant_number":"231447078"},{"_id":"68","name":"TRR 142 - Subproject B3","grant_number":"231447078"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"}],"user_id":"22501","funded_apc":"1","language":[{"iso":"eng"}]},{"year":"2016","issue":"1","quality_controlled":"1","title":"Determination of the material properties of polymers using laser-generated broadband ultrasound","date_created":"2019-01-09T14:37:01Z","publication":"Journal of Sensors and Sensor Systems","language":[{"iso":"eng"}],"intvolume":"         5","page":"187-196","citation":{"chicago":"Claes, Leander, Thorsten Meyer, Fabian Bause, Jens Rautenberg, and Bernd Henning. “Determination of the Material Properties of Polymers Using Laser-Generated Broadband Ultrasound.” <i>Journal of Sensors and Sensor Systems</i> 5, no. 1 (2016): 187–96. <a href=\"https://doi.org/10.5194/jsss-5-187-2016\">https://doi.org/10.5194/jsss-5-187-2016</a>.","ieee":"L. Claes, T. Meyer, F. Bause, J. Rautenberg, and B. Henning, “Determination of the material properties of polymers using laser-generated broadband ultrasound,” <i>Journal of Sensors and Sensor Systems</i>, vol. 5, no. 1, pp. 187–196, 2016, doi: <a href=\"https://doi.org/10.5194/jsss-5-187-2016\">10.5194/jsss-5-187-2016</a>.","mla":"Claes, Leander, et al. “Determination of the Material Properties of Polymers Using Laser-Generated Broadband Ultrasound.” <i>Journal of Sensors and Sensor Systems</i>, vol. 5, no. 1, 2016, pp. 187–96, doi:<a href=\"https://doi.org/10.5194/jsss-5-187-2016\">10.5194/jsss-5-187-2016</a>.","short":"L. Claes, T. Meyer, F. Bause, J. Rautenberg, B. Henning, Journal of Sensors and Sensor Systems 5 (2016) 187–196.","bibtex":"@article{Claes_Meyer_Bause_Rautenberg_Henning_2016, title={Determination of the material properties of polymers using laser-generated broadband ultrasound}, volume={5}, DOI={<a href=\"https://doi.org/10.5194/jsss-5-187-2016\">10.5194/jsss-5-187-2016</a>}, number={1}, journal={Journal of Sensors and Sensor Systems}, author={Claes, Leander and Meyer, Thorsten and Bause, Fabian and Rautenberg, Jens and Henning, Bernd}, year={2016}, pages={187–196} }","apa":"Claes, L., Meyer, T., Bause, F., Rautenberg, J., &#38; Henning, B. (2016). Determination of the material properties of polymers using laser-generated broadband ultrasound. <i>Journal of Sensors and Sensor Systems</i>, <i>5</i>(1), 187–196. <a href=\"https://doi.org/10.5194/jsss-5-187-2016\">https://doi.org/10.5194/jsss-5-187-2016</a>","ama":"Claes L, Meyer T, Bause F, Rautenberg J, Henning B. Determination of the material properties of polymers using laser-generated broadband ultrasound. <i>Journal of Sensors and Sensor Systems</i>. 2016;5(1):187-196. doi:<a href=\"https://doi.org/10.5194/jsss-5-187-2016\">10.5194/jsss-5-187-2016</a>"},"publication_identifier":{"issn":["2194-878X"]},"doi":"10.5194/jsss-5-187-2016","main_file_link":[{"open_access":"1","url":"https://www.j-sens-sens-syst.net/5/187/2016/jsss-5-187-2016.pdf"}],"volume":5,"author":[{"first_name":"Leander","id":"11829","full_name":"Claes, Leander","orcid":"0000-0002-4393-268X","last_name":"Claes"},{"full_name":"Meyer, Thorsten","last_name":"Meyer","first_name":"Thorsten"},{"full_name":"Bause, Fabian","last_name":"Bause","first_name":"Fabian"},{"first_name":"Jens","full_name":"Rautenberg, Jens","last_name":"Rautenberg"},{"id":"213","full_name":"Henning, Bernd","last_name":"Henning","first_name":"Bernd"}],"oa":"1","date_updated":"2024-06-20T13:48:10Z","status":"public","type":"journal_article","department":[{"_id":"49"}],"user_id":"11829","_id":"6555","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"Bestimmung komplexer akustischer Materialkenngrößen","_id":"87","grant_number":"222271124"},{"name":"Ermittlung des hydrothermischen Alterungsverhaltens endlosfaserverstärkter Thermoplaste und Entwicklung eines ultraschallbasierten Messsystems zur zerstörungsfreien Charakterisierung des Alterungszustands für die Komponentenüberwachung und Restlebenszeitprädiktion","_id":"88","grant_number":"260306237"}]},{"user_id":"49063","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"2"},{"_id":"308"},{"_id":"230"}],"project":[{"_id":"52","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":"13917","funded_apc":"1","type":"journal_article","status":"public","author":[{"first_name":"Sabrina","full_name":"Amrehn, Sabrina","last_name":"Amrehn"},{"first_name":"Daniel","full_name":"Berghoff, Daniel","id":"38175","last_name":"Berghoff"},{"first_name":"Andreas","full_name":"Nikitin, Andreas","last_name":"Nikitin"},{"full_name":"Reichelt, Matthias","id":"138","last_name":"Reichelt","first_name":"Matthias"},{"last_name":"Wu","full_name":"Wu, Xia","first_name":"Xia"},{"first_name":"Torsten","id":"344","full_name":"Meier, Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072"},{"last_name":"Wagner","full_name":"Wagner, Thorsten","first_name":"Thorsten"}],"volume":19,"date_updated":"2023-04-16T21:20:25Z","doi":"10.1016/j.photonics.2016.02.005","publication_status":"published","publication_identifier":{"issn":["1569-4410"]},"citation":{"ama":"Amrehn S, Berghoff D, Nikitin A, et al. Indium oxide inverse opal films synthesized by structure replication method. <i>Photonics and Nanostructures - Fundamentals and Applications</i>. 2016;19:55-63. doi:<a href=\"https://doi.org/10.1016/j.photonics.2016.02.005\">10.1016/j.photonics.2016.02.005</a>","chicago":"Amrehn, Sabrina, Daniel Berghoff, Andreas Nikitin, Matthias Reichelt, Xia Wu, Torsten Meier, and Thorsten Wagner. “Indium Oxide Inverse Opal Films Synthesized by Structure Replication Method.” <i>Photonics and Nanostructures - Fundamentals and Applications</i> 19 (2016): 55–63. <a href=\"https://doi.org/10.1016/j.photonics.2016.02.005\">https://doi.org/10.1016/j.photonics.2016.02.005</a>.","ieee":"S. Amrehn <i>et al.</i>, “Indium oxide inverse opal films synthesized by structure replication method,” <i>Photonics and Nanostructures - Fundamentals and Applications</i>, vol. 19, pp. 55–63, 2016, doi: <a href=\"https://doi.org/10.1016/j.photonics.2016.02.005\">10.1016/j.photonics.2016.02.005</a>.","apa":"Amrehn, S., Berghoff, D., Nikitin, A., Reichelt, M., Wu, X., Meier, T., &#38; Wagner, T. (2016). Indium oxide inverse opal films synthesized by structure replication method. <i>Photonics and Nanostructures - Fundamentals and Applications</i>, <i>19</i>, 55–63. <a href=\"https://doi.org/10.1016/j.photonics.2016.02.005\">https://doi.org/10.1016/j.photonics.2016.02.005</a>","short":"S. Amrehn, D. Berghoff, A. Nikitin, M. Reichelt, X. Wu, T. Meier, T. Wagner, Photonics and Nanostructures - Fundamentals and Applications 19 (2016) 55–63.","bibtex":"@article{Amrehn_Berghoff_Nikitin_Reichelt_Wu_Meier_Wagner_2016, title={Indium oxide inverse opal films synthesized by structure replication method}, volume={19}, DOI={<a href=\"https://doi.org/10.1016/j.photonics.2016.02.005\">10.1016/j.photonics.2016.02.005</a>}, journal={Photonics and Nanostructures - Fundamentals and Applications}, author={Amrehn, Sabrina and Berghoff, Daniel and Nikitin, Andreas and Reichelt, Matthias and Wu, Xia and Meier, Torsten and Wagner, Thorsten}, year={2016}, pages={55–63} }","mla":"Amrehn, Sabrina, et al. “Indium Oxide Inverse Opal Films Synthesized by Structure Replication Method.” <i>Photonics and Nanostructures - Fundamentals and Applications</i>, vol. 19, 2016, pp. 55–63, doi:<a href=\"https://doi.org/10.1016/j.photonics.2016.02.005\">10.1016/j.photonics.2016.02.005</a>."},"intvolume":"        19","page":"55-63","language":[{"iso":"eng"}],"publication":"Photonics and Nanostructures - Fundamentals and Applications","abstract":[{"lang":"eng","text":"We present the synthesis of indium oxide (In2O3) inverse opal films with photonic stop bands in the visible range by a structure replication method. Artificial opal films made of poly(methyl methacrylate) (PMMA) spheres are utilized as template. The opal films are deposited via sedimentation facilitated by ultrasonication, and then impregnated by indium nitrate solution, which is thermally converted to In2O3 after drying. The quality of the resulting inverse opal film depends on many parameters; in this study the water content of the indium nitrate/PMMA composite after drying is investigated. Comparison of the reflectance spectra recorded by vis-spectroscopy with simulated data shows a good agreement between the peak position and calculated stop band positions for the inverse opals. This synthesis is less complex and highly efficient compared to most other techniques and is suitable for use in many applications."}],"date_created":"2019-10-18T08:31:34Z","title":"Indium oxide inverse opal films synthesized by structure replication method","year":"2016"},{"intvolume":"      9746","citation":{"ama":"Podzimski R, Duc HT, Priyadarshi S, Schmidt C, Bieler M, Meier T. Photocurrents in semiconductors and semiconductor quantum wells analyzed by k.p-based Bloch equations. In: Betz M, Elezzabi AY, eds. <i>Ultrafast Phenomena and Nanophotonics XX</i>. Vol 9746. SPIE Proceedings. SPIE; 2016. doi:<a href=\"https://doi.org/10.1117/12.2208572\">10.1117/12.2208572</a>","ieee":"R. Podzimski, H. T. Duc, S. Priyadarshi, C. Schmidt, M. Bieler, and T. Meier, “Photocurrents in semiconductors and semiconductor quantum wells analyzed by k.p-based Bloch equations,” in <i>Ultrafast Phenomena and Nanophotonics XX</i>, 2016, vol. 9746, doi: <a href=\"https://doi.org/10.1117/12.2208572\">10.1117/12.2208572</a>.","chicago":"Podzimski, Reinold, Huynh Thanh Duc, Shekhar Priyadarshi, Christian Schmidt, Mark Bieler, and Torsten Meier. “Photocurrents in Semiconductors and Semiconductor Quantum Wells Analyzed by k.p-Based Bloch Equations.” In <i>Ultrafast Phenomena and Nanophotonics XX</i>, edited by Markus Betz and Abdulhakem Y. Elezzabi, Vol. 9746. SPIE Proceedings. SPIE, 2016. <a href=\"https://doi.org/10.1117/12.2208572\">https://doi.org/10.1117/12.2208572</a>.","apa":"Podzimski, R., Duc, H. T., Priyadarshi, S., Schmidt, C., Bieler, M., &#38; Meier, T. (2016). Photocurrents in semiconductors and semiconductor quantum wells analyzed by k.p-based Bloch equations. In M. Betz &#38; A. Y. Elezzabi (Eds.), <i>Ultrafast Phenomena and Nanophotonics XX</i> (No. 97460W; Vol. 9746). SPIE. <a href=\"https://doi.org/10.1117/12.2208572\">https://doi.org/10.1117/12.2208572</a>","short":"R. Podzimski, H.T. Duc, S. Priyadarshi, C. Schmidt, M. Bieler, T. Meier, in: M. Betz, A.Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XX, SPIE, 2016.","mla":"Podzimski, Reinold, et al. “Photocurrents in Semiconductors and Semiconductor Quantum Wells Analyzed by k.p-Based Bloch Equations.” <i>Ultrafast Phenomena and Nanophotonics XX</i>, edited by Markus Betz and Abdulhakem Y. Elezzabi, vol. 9746, 97460W, SPIE, 2016, doi:<a href=\"https://doi.org/10.1117/12.2208572\">10.1117/12.2208572</a>.","bibtex":"@inproceedings{Podzimski_Duc_Priyadarshi_Schmidt_Bieler_Meier_2016, series={SPIE Proceedings}, title={Photocurrents in semiconductors and semiconductor quantum wells analyzed by k.p-based Bloch equations}, volume={9746}, DOI={<a href=\"https://doi.org/10.1117/12.2208572\">10.1117/12.2208572</a>}, number={97460W}, booktitle={Ultrafast Phenomena and Nanophotonics XX}, publisher={SPIE}, author={Podzimski, Reinold and Duc, Huynh Thanh and Priyadarshi, Shekhar and Schmidt, Christian and Bieler, Mark and Meier, Torsten}, editor={Betz, Markus and Elezzabi, Abdulhakem Y.}, year={2016}, collection={SPIE Proceedings} }"},"publication_status":"published","doi":"10.1117/12.2208572","volume":9746,"author":[{"first_name":"Reinold","last_name":"Podzimski","full_name":"Podzimski, Reinold"},{"full_name":"Duc, Huynh Thanh","last_name":"Duc","first_name":"Huynh Thanh"},{"first_name":"Shekhar","last_name":"Priyadarshi","full_name":"Priyadarshi, Shekhar"},{"full_name":"Schmidt, Christian","last_name":"Schmidt","first_name":"Christian"},{"last_name":"Bieler","full_name":"Bieler, Mark","first_name":"Mark"},{"first_name":"Torsten","full_name":"Meier, Torsten","id":"344","orcid":"0000-0001-8864-2072","last_name":"Meier"}],"date_updated":"2023-04-16T21:21:21Z","status":"public","editor":[{"last_name":"Betz","full_name":"Betz, Markus","first_name":"Markus"},{"full_name":"Elezzabi, Abdulhakem Y.","last_name":"Elezzabi","first_name":"Abdulhakem Y."}],"type":"conference","article_number":"97460W","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"230"}],"user_id":"49063","series_title":"SPIE Proceedings","_id":"13918","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"year":"2016","title":"Photocurrents in semiconductors and semiconductor quantum wells analyzed by k.p-based Bloch equations","date_created":"2019-10-18T08:33:43Z","publisher":"SPIE","publication":"Ultrafast Phenomena and Nanophotonics XX","language":[{"iso":"eng"}]},{"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"22942","user_id":"49063","department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"230"}],"article_number":"085305","type":"journal_article","status":"public","date_updated":"2023-04-16T21:18:16Z","author":[{"last_name":"Duc","full_name":"Duc, Huynh Thanh","first_name":"Huynh Thanh"},{"first_name":"Reinold","last_name":"Podzimski","full_name":"Podzimski, Reinold"},{"first_name":"Shekhar","last_name":"Priyadarshi","full_name":"Priyadarshi, Shekhar"},{"first_name":"Mark","last_name":"Bieler","full_name":"Bieler, Mark"},{"first_name":"Torsten","full_name":"Meier, Torsten","id":"344","orcid":"0000-0001-8864-2072","last_name":"Meier"}],"volume":94,"doi":"10.1103/physrevb.94.085305","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"citation":{"chicago":"Duc, Huynh Thanh, Reinold Podzimski, Shekhar Priyadarshi, Mark Bieler, and Torsten Meier. “Ultrafast Shift and Rectification Photocurrents in GaAs Quantum Wells: Excitation Intensity Dependence and the Importance of Band Mixing.” <i>Physical Review B</i> 94, no. 8 (2016). <a href=\"https://doi.org/10.1103/physrevb.94.085305\">https://doi.org/10.1103/physrevb.94.085305</a>.","ieee":"H. T. Duc, R. Podzimski, S. Priyadarshi, M. Bieler, and T. Meier, “Ultrafast shift and rectification photocurrents in GaAs quantum wells: Excitation intensity dependence and the importance of band mixing,” <i>Physical Review B</i>, vol. 94, no. 8, Art. no. 085305, 2016, doi: <a href=\"https://doi.org/10.1103/physrevb.94.085305\">10.1103/physrevb.94.085305</a>.","ama":"Duc HT, Podzimski R, Priyadarshi S, Bieler M, Meier T. Ultrafast shift and rectification photocurrents in GaAs quantum wells: Excitation intensity dependence and the importance of band mixing. <i>Physical Review B</i>. 2016;94(8). doi:<a href=\"https://doi.org/10.1103/physrevb.94.085305\">10.1103/physrevb.94.085305</a>","apa":"Duc, H. T., Podzimski, R., Priyadarshi, S., Bieler, M., &#38; Meier, T. (2016). Ultrafast shift and rectification photocurrents in GaAs quantum wells: Excitation intensity dependence and the importance of band mixing. <i>Physical Review B</i>, <i>94</i>(8), Article 085305. <a href=\"https://doi.org/10.1103/physrevb.94.085305\">https://doi.org/10.1103/physrevb.94.085305</a>","mla":"Duc, Huynh Thanh, et al. “Ultrafast Shift and Rectification Photocurrents in GaAs Quantum Wells: Excitation Intensity Dependence and the Importance of Band Mixing.” <i>Physical Review B</i>, vol. 94, no. 8, 085305, American Physical Society, 2016, doi:<a href=\"https://doi.org/10.1103/physrevb.94.085305\">10.1103/physrevb.94.085305</a>.","bibtex":"@article{Duc_Podzimski_Priyadarshi_Bieler_Meier_2016, title={Ultrafast shift and rectification photocurrents in GaAs quantum wells: Excitation intensity dependence and the importance of band mixing}, volume={94}, DOI={<a href=\"https://doi.org/10.1103/physrevb.94.085305\">10.1103/physrevb.94.085305</a>}, number={8085305}, journal={Physical Review B}, publisher={American Physical Society}, author={Duc, Huynh Thanh and Podzimski, Reinold and Priyadarshi, Shekhar and Bieler, Mark and Meier, Torsten}, year={2016} }","short":"H.T. Duc, R. Podzimski, S. Priyadarshi, M. Bieler, T. Meier, Physical Review B 94 (2016)."},"intvolume":"        94","language":[{"iso":"eng"}],"publication":"Physical Review B","abstract":[{"lang":"eng","text":"A microscopic approach that is based on the multisubband semiconductor Bloch equations formulated in the basis of a 14-band k⋅p model is employed to compute the temporal dynamics of photocurrents in GaAs quantum wells following excitation with femtosecond laser pulses. This approach provides a transparent description of the interband, intersubband, and intraband excitations, fully includes all resonant as well as off-resonant excitations, and treats the light-matter interaction nonperturbatively. For linearly polarized excitations, the photocurrents contain contributions from shift and rectification currents. We numerically compute and analyze these currents generated by excitation with femtosecond laser pulses for [110]- and [111]-oriented GaAs quantum wells. It is shown that the often employed perturbative \r\nχ(2) approach breaks down for peak fields larger than about 10 kV/cm, and that nonperturbative effects lead to a reduction of the peak values of the shift and rectification currents and to temporal oscillations that originate from Rabi flopping. In particular, we find a complex oscillatory photon energy dependence of the magnitudes of the shift and rectification currents. Our simulations demonstrate that this dependence is the result of mixing between the heavy- and light-hole valence bands. This is a surprising finding since the band mixing has an even larger influence on the strength of the photocurrents than the absorption coefficient. For [110]-oriented GaAs quantum wells, the calculated photon energy dependence is compared to experimental results, and good agreement is obtained. This validates our theoretical approach."}],"publisher":"American Physical Society","date_created":"2021-08-06T08:41:28Z","title":"Ultrafast shift and rectification photocurrents in GaAs quantum wells: Excitation intensity dependence and the importance of band mixing","issue":"8","year":"2016"},{"issue":"7","publication_identifier":{"issn":["2469-9950","2469-9969"]},"publication_status":"published","intvolume":"        93","citation":{"bibtex":"@article{Lohrenz_Melzer_Ruppert_Akimov_Mariette_Reichelt_Trautmann_Meier_Betz_2016, title={Ultrafast dynamical response of the lower exciton-polariton branch in CdZnTe}, volume={93}, DOI={<a href=\"https://doi.org/10.1103/physrevb.93.075201\">10.1103/physrevb.93.075201</a>}, number={7}, journal={Physical Review B}, author={Lohrenz, J. and Melzer, S. and Ruppert, C. and Akimov, I. A. and Mariette, H. and Reichelt, Matthias and Trautmann, Alexander and Meier, Torsten and Betz, M.}, year={2016} }","short":"J. Lohrenz, S. Melzer, C. Ruppert, I.A. Akimov, H. Mariette, M. Reichelt, A. Trautmann, T. Meier, M. Betz, Physical Review B 93 (2016).","mla":"Lohrenz, J., et al. “Ultrafast Dynamical Response of the Lower Exciton-Polariton Branch in CdZnTe.” <i>Physical Review B</i>, vol. 93, no. 7, 2016, doi:<a href=\"https://doi.org/10.1103/physrevb.93.075201\">10.1103/physrevb.93.075201</a>.","apa":"Lohrenz, J., Melzer, S., Ruppert, C., Akimov, I. A., Mariette, H., Reichelt, M., Trautmann, A., Meier, T., &#38; Betz, M. (2016). Ultrafast dynamical response of the lower exciton-polariton branch in CdZnTe. <i>Physical Review B</i>, <i>93</i>(7). <a href=\"https://doi.org/10.1103/physrevb.93.075201\">https://doi.org/10.1103/physrevb.93.075201</a>","ama":"Lohrenz J, Melzer S, Ruppert C, et al. Ultrafast dynamical response of the lower exciton-polariton branch in CdZnTe. <i>Physical Review B</i>. 2016;93(7). doi:<a href=\"https://doi.org/10.1103/physrevb.93.075201\">10.1103/physrevb.93.075201</a>","chicago":"Lohrenz, J., S. Melzer, C. Ruppert, I. A. Akimov, H. Mariette, Matthias Reichelt, Alexander Trautmann, Torsten Meier, and M. Betz. “Ultrafast Dynamical Response of the Lower Exciton-Polariton Branch in CdZnTe.” <i>Physical Review B</i> 93, no. 7 (2016). <a href=\"https://doi.org/10.1103/physrevb.93.075201\">https://doi.org/10.1103/physrevb.93.075201</a>.","ieee":"J. Lohrenz <i>et al.</i>, “Ultrafast dynamical response of the lower exciton-polariton branch in CdZnTe,” <i>Physical Review B</i>, vol. 93, no. 7, 2016, doi: <a href=\"https://doi.org/10.1103/physrevb.93.075201\">10.1103/physrevb.93.075201</a>."},"year":"2016","volume":93,"author":[{"last_name":"Lohrenz","full_name":"Lohrenz, J.","first_name":"J."},{"first_name":"S.","last_name":"Melzer","full_name":"Melzer, S."},{"full_name":"Ruppert, C.","last_name":"Ruppert","first_name":"C."},{"first_name":"I. A.","last_name":"Akimov","full_name":"Akimov, I. A."},{"last_name":"Mariette","full_name":"Mariette, H.","first_name":"H."},{"full_name":"Reichelt, Matthias","id":"138","last_name":"Reichelt","first_name":"Matthias"},{"full_name":"Trautmann, Alexander","id":"38163","last_name":"Trautmann","first_name":"Alexander"},{"last_name":"Meier","orcid":"0000-0001-8864-2072","id":"344","full_name":"Meier, Torsten","first_name":"Torsten"},{"last_name":"Betz","full_name":"Betz, M.","first_name":"M."}],"date_created":"2019-10-18T08:38:50Z","date_updated":"2023-04-16T21:23:54Z","doi":"10.1103/physrevb.93.075201","title":"Ultrafast dynamical response of the lower exciton-polariton branch in CdZnTe","publication":"Physical Review B","type":"journal_article","status":"public","abstract":[{"lang":"eng","text":"We investigate the transient optical response in high-quality Cd0.88Zn0.12Te crystals in the regime of slow light propagation on the lower exciton-polariton branch. Femtosecond photoexcitation leads to very substantial transmission changes in a ∼10-meV broad spectral range within the transparency window of the unexcited semiconductor. These nonlinear optical signatures decay on picosecond time scales governed by carrier thermalization and recombination. The temporal and spectral dependence indicate the dynamical optical response as arising from excitation-induced dephasing and perturbed free induction decay. Model simulations for the optical response taking into account the actual exciton-polariton dispersion and excitation-induced dephasing of a nonlinearly driven two-level system support this interpretation."}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"230"},{"_id":"429"}],"user_id":"49063","_id":"13920","project":[{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area A","_id":"54"},{"name":"TRR 142 - Subproject A2","_id":"59"},{"_id":"64","name":"TRR 142 - Subproject A7"},{"name":"TRR 142 - Project Area C","_id":"56"},{"_id":"72","name":"TRR 142 - Subproject C2"},{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"funded_apc":"1","language":[{"iso":"eng"}]},{"year":"2016","citation":{"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.","mla":"Lass, Michael, et al. “Using Approximate Computing in Scientific Codes.” <i>Workshop on Approximate Computing (AC)</i>, 2016.","apa":"Lass, M., Kühne, T., &#38; Plessl, C. (2016). Using Approximate Computing in Scientific Codes. <i>Workshop on Approximate Computing (AC)</i>.","ieee":"M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific Codes,” 2016.","chicago":"Lass, Michael, Thomas Kühne, and Christian Plessl. “Using Approximate Computing in Scientific Codes.” In <i>Workshop on Approximate Computing (AC)</i>, 2016.","ama":"Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes. In: <i>Workshop on Approximate Computing (AC)</i>. ; 2016."},"quality_controlled":"1","title":"Using Approximate Computing in Scientific Codes","date_updated":"2023-09-26T13:25:17Z","author":[{"first_name":"Michael","full_name":"Lass, Michael","id":"24135","orcid":"0000-0002-5708-7632","last_name":"Lass"},{"first_name":"Thomas","last_name":"Kühne","full_name":"Kühne, Thomas","id":"49079"},{"first_name":"Christian","full_name":"Plessl, Christian","id":"16153","orcid":"0000-0001-5728-9982","last_name":"Plessl"}],"date_created":"2017-07-26T15:02:20Z","status":"public","publication":"Workshop on Approximate Computing (AC)","type":"conference","language":[{"iso":"eng"}],"_id":"25","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"27"},{"_id":"518"},{"_id":"304"}],"user_id":"15278"},{"issue":"7","quality_controlled":"1","year":"2016","date_created":"2019-05-29T07:50:59Z","publisher":"American Physical Society","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","publication":"Physical Review B","file":[{"relation":"main_file","date_created":"2020-08-27T20:36:43Z","date_updated":"2020-08-30T14:39:23Z","access_level":"open_access","file_id":"18469","description":"© 2016 American Physical Society","title":"LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects","content_type":"application/pdf","creator":"schindlm","file_name":"PhysRevB.93.075205.pdf","file_size":1314637}],"abstract":[{"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.","lang":"eng"}],"external_id":{"isi":["000370794800004"]},"language":[{"iso":"eng"}],"ddc":["530"],"publication_status":"published","publication_identifier":{"issn":["2469-9950"],"eissn":["2469-9969"]},"has_accepted_license":"1","citation":{"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>","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>.","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>","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>.","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} }"},"intvolume":"        93","author":[{"last_name":"Riefer","full_name":"Riefer, Arthur","first_name":"Arthur"},{"first_name":"Michael","full_name":"Friedrich, Michael","last_name":"Friedrich"},{"last_name":"Sanna","full_name":"Sanna, Simone","first_name":"Simone"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"first_name":"Arno","orcid":"0000-0002-4855-071X","last_name":"Schindlmayr","id":"458","full_name":"Schindlmayr, Arno"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"volume":93,"oa":"1","date_updated":"2025-12-05T09:59:57Z","doi":"10.1103/PhysRevB.93.075205","type":"journal_article","status":"public","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"790"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"10024","file_date_updated":"2020-08-30T14:39:23Z","article_number":"075205","isi":"1","article_type":"original"},{"ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000374142500015"]},"abstract":[{"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.","lang":"eng"}],"file":[{"relation":"main_file","content_type":"application/pdf","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"}],"publication":"Physica Status Solidi B","title":"LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles","publisher":"Wiley-VCH","date_created":"2019-05-29T07:52:52Z","year":"2016","quality_controlled":"1","issue":"4","isi":"1","article_type":"original","file_date_updated":"2020-08-30T14:41:39Z","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"10025","user_id":"16199","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"15"},{"_id":"35"},{"_id":"27"}],"status":"public","type":"journal_article","doi":"10.1002/pssb.201552576","date_updated":"2025-12-05T09:58:55Z","author":[{"last_name":"Friedrich","full_name":"Friedrich, Michael","first_name":"Michael"},{"full_name":"Schindlmayr, Arno","id":"458","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"}],"volume":253,"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>.","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>.","short":"M. Friedrich, A. Schindlmayr, W.G. Schmidt, S. 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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>"},"intvolume":"        55","page":"11694-11706","year":"2016","publication_status":"published","publication_identifier":{"issn":["0020-1669","1520-510X"]}},{"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"2"},{"_id":"305"},{"_id":"230"},{"_id":"27"}],"project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"_id":"13477","language":[{"iso":"eng"}],"type":"journal_article","publication":"Journal of Computational Chemistry","status":"public","date_created":"2019-09-30T11:34:50Z","author":[{"last_name":"Witte","full_name":"Witte, Matthias","first_name":"Matthias"},{"first_name":"Benjamin","last_name":"Grimm-Lebsanft","full_name":"Grimm-Lebsanft, 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"},{"first_name":"Serge","last_name":"Gorelsky","full_name":"Gorelsky, Serge"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"first_name":"Gerald","last_name":"Henkel","full_name":"Henkel, Gerald"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"last_name":"Herres-Pawlis","full_name":"Herres-Pawlis, Sonja","first_name":"Sonja"}],"volume":37,"date_updated":"2025-12-05T10:25:31Z","doi":"10.1002/jcc.24439","title":"Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2","issue":"23-24","publication_status":"published","publication_identifier":{"issn":["0192-8651"]},"citation":{"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} }","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>.","short":"M. 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G., Timmer, F., Wollschläger, J., Franz, M., Appelfeller, S., &#38; Dähne, M. (2016). Rare-earth silicide thin films on the Si(111) surface. <i>Physical Review B</i>, <i>93</i>(19). <a href=\"https://doi.org/10.1103/physrevb.93.195407\">https://doi.org/10.1103/physrevb.93.195407</a>","mla":"Sanna, S., et al. “Rare-Earth Silicide Thin Films on the Si(111) Surface.” <i>Physical Review B</i>, vol. 93, no. 19, 2016, doi:<a href=\"https://doi.org/10.1103/physrevb.93.195407\">10.1103/physrevb.93.195407</a>.","short":"S. Sanna, C. Dues, W.G. Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, M. Dähne, Physical Review B 93 (2016).","bibtex":"@article{Sanna_Dues_Schmidt_Timmer_Wollschläger_Franz_Appelfeller_Dähne_2016, title={Rare-earth silicide thin films on the Si(111) surface}, volume={93}, DOI={<a href=\"https://doi.org/10.1103/physrevb.93.195407\">10.1103/physrevb.93.195407</a>}, number={19}, journal={Physical Review B}, author={Sanna, S. and Dues, C. and Schmidt, Wolf Gero and Timmer, F. and Wollschläger, J. and Franz, M. and Appelfeller, S. and Dähne, M.}, year={2016} }","ieee":"S. Sanna <i>et al.</i>, “Rare-earth silicide thin films on the Si(111) surface,” <i>Physical Review B</i>, vol. 93, no. 19, 2016, doi: <a href=\"https://doi.org/10.1103/physrevb.93.195407\">10.1103/physrevb.93.195407</a>.","chicago":"Sanna, S., C. Dues, Wolf Gero Schmidt, F. Timmer, J. Wollschläger, M. Franz, S. Appelfeller, and M. 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G. (2016). Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2. <i>Journal of Computational Chemistry</i>, <i>37</i>, 1005–1018. <a href=\"https://doi.org/10.1002/jcc.24289\">https://doi.org/10.1002/jcc.24289</a>","mla":"Witte, M., et al. “Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.” <i>Journal of Computational Chemistry</i>, vol. 37, 2016, pp. 1005–18, doi:<a href=\"https://doi.org/10.1002/jcc.24289\">10.1002/jcc.24289</a>.","bibtex":"@article{Witte_Gerstmann_Neuba_Henkel_Schmidt_2016, title={Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2}, volume={37}, DOI={<a href=\"https://doi.org/10.1002/jcc.24289\">10.1002/jcc.24289</a>}, journal={Journal of Computational Chemistry}, author={Witte, M. and Gerstmann, Uwe and Neuba, Adam and Henkel, G. and Schmidt, Wolf Gero}, year={2016}, pages={1005–1018} }","short":"M. Witte, U. Gerstmann, A. Neuba, G. Henkel, W.G. Schmidt, Journal of Computational Chemistry 37 (2016) 1005–1018.","ieee":"M. Witte, U. Gerstmann, A. Neuba, G. Henkel, and W. G. Schmidt, “Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2,” <i>Journal of Computational Chemistry</i>, vol. 37, pp. 1005–1018, 2016, doi: <a href=\"https://doi.org/10.1002/jcc.24289\">10.1002/jcc.24289</a>.","chicago":"Witte, M., Uwe Gerstmann, Adam Neuba, G. Henkel, and Wolf Gero Schmidt. “Density Functional Theory of the CuA-like Cu2S2 Diamond Core in Cu 2II(NGuaS)2Cl2.” <i>Journal of Computational Chemistry</i> 37 (2016): 1005–18. <a href=\"https://doi.org/10.1002/jcc.24289\">https://doi.org/10.1002/jcc.24289</a>.","ama":"Witte M, Gerstmann U, Neuba A, Henkel G, Schmidt WG. 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Esser, Physical Review B 93 (2016).","bibtex":"@article{Jeckelmann_Sanna_Schmidt_Speiser_Esser_2016, title={Grand canonical Peierls transition in In/Si(111)}, volume={93}, DOI={<a href=\"https://doi.org/10.1103/physrevb.93.241407\">10.1103/physrevb.93.241407</a>}, number={24}, journal={Physical Review B}, author={Jeckelmann, Eric and Sanna, Simone and Schmidt, Wolf Gero and Speiser, Eugen and Esser, Norbert}, year={2016} }","mla":"Jeckelmann, Eric, et al. “Grand Canonical Peierls Transition in In/Si(111).” <i>Physical Review B</i>, vol. 93, no. 24, 2016, doi:<a href=\"https://doi.org/10.1103/physrevb.93.241407\">10.1103/physrevb.93.241407</a>.","apa":"Jeckelmann, E., Sanna, S., Schmidt, W. G., Speiser, E., &#38; Esser, N. (2016). Grand canonical Peierls transition in In/Si(111). <i>Physical Review B</i>, <i>93</i>(24). <a href=\"https://doi.org/10.1103/physrevb.93.241407\">https://doi.org/10.1103/physrevb.93.241407</a>"},"year":"2016"},{"date_updated":"2025-12-05T10:24:54Z","date_created":"2019-09-30T11:36:41Z","author":[{"first_name":"E.","last_name":"Speiser","full_name":"Speiser, E."},{"last_name":"Esser","full_name":"Esser, N.","first_name":"N."},{"last_name":"Wippermann","full_name":"Wippermann, S.","first_name":"S."},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"volume":94,"title":"Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires","doi":"10.1103/physrevb.94.075417","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"issue":"7","year":"2016","citation":{"apa":"Speiser, E., Esser, N., Wippermann, S., &#38; Schmidt, W. G. (2016). Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires. <i>Physical Review B</i>, <i>94</i>(7). <a href=\"https://doi.org/10.1103/physrevb.94.075417\">https://doi.org/10.1103/physrevb.94.075417</a>","short":"E. Speiser, N. Esser, S. Wippermann, W.G. Schmidt, Physical Review B 94 (2016).","mla":"Speiser, E., et al. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.” <i>Physical Review B</i>, vol. 94, no. 7, 2016, doi:<a href=\"https://doi.org/10.1103/physrevb.94.075417\">10.1103/physrevb.94.075417</a>.","bibtex":"@article{Speiser_Esser_Wippermann_Schmidt_2016, title={Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires}, volume={94}, DOI={<a href=\"https://doi.org/10.1103/physrevb.94.075417\">10.1103/physrevb.94.075417</a>}, number={7}, journal={Physical Review B}, author={Speiser, E. and Esser, N. and Wippermann, S. and Schmidt, Wolf Gero}, year={2016} }","chicago":"Speiser, E., N. Esser, S. Wippermann, and Wolf Gero Schmidt. “Surface Vibrational Raman Modes of In:Si(111)(4×1)and(8×2)Nanowires.” <i>Physical Review B</i> 94, no. 7 (2016). <a href=\"https://doi.org/10.1103/physrevb.94.075417\">https://doi.org/10.1103/physrevb.94.075417</a>.","ieee":"E. Speiser, N. Esser, S. Wippermann, and W. G. Schmidt, “Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires,” <i>Physical Review B</i>, vol. 94, no. 7, 2016, doi: <a href=\"https://doi.org/10.1103/physrevb.94.075417\">10.1103/physrevb.94.075417</a>.","ama":"Speiser E, Esser N, Wippermann S, Schmidt WG. 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