[{"citation":{"ama":"von Neumann T, Boeddeker C, Drude L, et al. Multi-Talker ASR for an Unknown Number of Sources: Joint Training of Source Counting, Separation and ASR. In: Proc. Interspeech 2020. ; 2020:3097-3101. doi:10.21437/Interspeech.2020-2519","chicago":"Neumann, Thilo von, Christoph Boeddeker, Lukas Drude, Keisuke Kinoshita, Marc Delcroix, Tomohiro Nakatani, and Reinhold Haeb-Umbach. “Multi-Talker ASR for an Unknown Number of Sources: Joint Training of Source Counting, Separation and ASR.” In Proc. Interspeech 2020, 3097–3101, 2020. https://doi.org/10.21437/Interspeech.2020-2519.","ieee":"T. von Neumann et al., “Multi-Talker ASR for an Unknown Number of Sources: Joint Training of Source Counting, Separation and ASR,” in Proc. Interspeech 2020, 2020, pp. 3097–3101, doi: 10.21437/Interspeech.2020-2519.","mla":"von Neumann, Thilo, et al. “Multi-Talker ASR for an Unknown Number of Sources: Joint Training of Source Counting, Separation and ASR.” Proc. Interspeech 2020, 2020, pp. 3097–101, doi:10.21437/Interspeech.2020-2519.","short":"T. von Neumann, C. Boeddeker, L. Drude, K. Kinoshita, M. Delcroix, T. Nakatani, R. Haeb-Umbach, in: Proc. Interspeech 2020, 2020, pp. 3097–3101.","bibtex":"@inproceedings{von Neumann_Boeddeker_Drude_Kinoshita_Delcroix_Nakatani_Haeb-Umbach_2020, title={Multi-Talker ASR for an Unknown Number of Sources: Joint Training of Source Counting, Separation and ASR}, DOI={10.21437/Interspeech.2020-2519}, booktitle={Proc. Interspeech 2020}, author={von Neumann, Thilo and Boeddeker, Christoph and Drude, Lukas and Kinoshita, Keisuke and Delcroix, Marc and Nakatani, Tomohiro and Haeb-Umbach, Reinhold}, year={2020}, pages={3097–3101} }","apa":"von Neumann, T., Boeddeker, C., Drude, L., Kinoshita, K., Delcroix, M., Nakatani, T., & Haeb-Umbach, R. (2020). Multi-Talker ASR for an Unknown Number of Sources: Joint Training of Source Counting, Separation and ASR. Proc. Interspeech 2020, 3097–3101. https://doi.org/10.21437/Interspeech.2020-2519"},"page":"3097-3101","has_accepted_license":"1","doi":"10.21437/Interspeech.2020-2519","author":[{"last_name":"von Neumann","orcid":"https://orcid.org/0000-0002-7717-8670","id":"49870","full_name":"von Neumann, Thilo","first_name":"Thilo"},{"first_name":"Christoph","last_name":"Boeddeker","full_name":"Boeddeker, Christoph","id":"40767"},{"full_name":"Drude, Lukas","last_name":"Drude","first_name":"Lukas"},{"full_name":"Kinoshita, Keisuke","last_name":"Kinoshita","first_name":"Keisuke"},{"full_name":"Delcroix, Marc","last_name":"Delcroix","first_name":"Marc"},{"full_name":"Nakatani, Tomohiro","last_name":"Nakatani","first_name":"Tomohiro"},{"id":"242","full_name":"Haeb-Umbach, Reinhold","last_name":"Haeb-Umbach","first_name":"Reinhold"}],"oa":"1","date_updated":"2023-11-15T12:17:57Z","status":"public","type":"conference","file_date_updated":"2020-12-16T14:14:14Z","user_id":"49870","department":[{"_id":"54"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"20764","year":"2020","quality_controlled":"1","title":"Multi-Talker ASR for an Unknown Number of Sources: Joint Training of Source Counting, Separation and ASR","date_created":"2020-12-16T14:12:45Z","file":[{"file_id":"20765","access_level":"open_access","file_name":"INTERSPEECH_2020_vonNeumann_Paper.pdf","file_size":267893,"creator":"huesera","date_created":"2020-12-16T14:14:14Z","date_updated":"2020-12-16T14:14:14Z","relation":"main_file","content_type":"application/pdf"}],"abstract":[{"text":"Most approaches to multi-talker overlapped speech separation and recognition assume that the number of simultaneously active speakers is given, but in realistic situations, it is typically unknown. To cope with this, we extend an iterative speech extraction system with mechanisms to count the number of sources and combine it with a single-talker speech recognizer to form the first end-to-end multi-talker automatic speech recognition system for an unknown number of active speakers. Our experiments show very promising performance in counting accuracy, source separation and speech recognition on simulated clean mixtures from WSJ0-2mix and WSJ0-3mix. Among others, we set a new state-of-the-art word error rate on the WSJ0-2mix database. Furthermore, our system generalizes well to a larger number of speakers than it ever saw during training, as shown in experiments with the WSJ0-4mix database. ","lang":"eng"}],"publication":"Proc. Interspeech 2020","language":[{"iso":"eng"}],"ddc":["000"]},{"year":"2020","quality_controlled":"1","title":"Forward-Backward Convolutional Recurrent Neural Networks and Tag-Conditioned Convolutional Neural Networks for Weakly Labeled Semi-Supervised Sound Event Detection","date_created":"2020-12-16T08:55:27Z","abstract":[{"text":"In this paper we present our system for the detection and classification of acoustic scenes and events (DCASE) 2020 Challenge Task 4: Sound event detection and separation in domestic environments. We introduce two new models: the forward-backward convolutional recurrent neural network (FBCRNN) and the tag-conditioned convolutional neural network (CNN). The FBCRNN employs two recurrent neural network (RNN) classifiers sharing the same CNN for preprocessing. With one RNN processing a recording in forward direction and the other in backward direction, the two networks are trained to jointly predict audio tags, i.e., weak labels, at each time step within a recording, given that at each time step they have jointly processed the whole recording. The proposed training encourages the classifiers to tag events as soon as possible. Therefore, after training, the networks can be applied to shorter audio segments of, e.g., 200ms, allowing sound event detection (SED). Further, we propose a tag-conditioned CNN to complement SED. It is trained to predict strong labels while using (predicted) tags, i.e., weak labels, as additional input. For training pseudo strong labels from a FBCRNN ensemble are used. The presented system scored the fourth and third place in the systems and teams rankings, respectively. Subsequent improvements allow our system to even outperform the challenge baseline and winner systems in average by, respectively, 18.0% and 2.2% event-based F1-score on the validation set. Source code is publicly available at https://github.com/fgnt/pb_sed.","lang":"eng"}],"file":[{"relation":"main_file","content_type":"application/pdf","file_id":"20754","file_name":"DCASE2020Workshop_Ebbers_Paper.pdf","access_level":"open_access","file_size":108326,"date_created":"2020-12-16T08:57:22Z","creator":"huesera","date_updated":"2020-12-16T08:57:22Z"}],"publication":"Proceedings of the Detection and Classification of Acoustic Scenes and Events 2020 Workshop (DCASE2020)","ddc":["000"],"language":[{"iso":"eng"}],"citation":{"ama":"Ebbers J, Haeb-Umbach R. Forward-Backward Convolutional Recurrent Neural Networks and Tag-Conditioned Convolutional Neural Networks for Weakly Labeled Semi-Supervised Sound Event Detection. In: Proceedings of the Detection and Classification of Acoustic Scenes and Events 2020 Workshop (DCASE2020). ; 2020.","ieee":"J. Ebbers and R. Haeb-Umbach, “Forward-Backward Convolutional Recurrent Neural Networks and Tag-Conditioned Convolutional Neural Networks for Weakly Labeled Semi-Supervised Sound Event Detection,” 2020.","chicago":"Ebbers, Janek, and Reinhold Haeb-Umbach. “Forward-Backward Convolutional Recurrent Neural Networks and Tag-Conditioned Convolutional Neural Networks for Weakly Labeled Semi-Supervised Sound Event Detection.” In Proceedings of the Detection and Classification of Acoustic Scenes and Events 2020 Workshop (DCASE2020), 2020.","apa":"Ebbers, J., & Haeb-Umbach, R. (2020). Forward-Backward Convolutional Recurrent Neural Networks and Tag-Conditioned Convolutional Neural Networks for Weakly Labeled Semi-Supervised Sound Event Detection. Proceedings of the Detection and Classification of Acoustic Scenes and Events 2020 Workshop (DCASE2020).","short":"J. Ebbers, R. Haeb-Umbach, in: Proceedings of the Detection and Classification of Acoustic Scenes and Events 2020 Workshop (DCASE2020), 2020.","bibtex":"@inproceedings{Ebbers_Haeb-Umbach_2020, title={Forward-Backward Convolutional Recurrent Neural Networks and Tag-Conditioned Convolutional Neural Networks for Weakly Labeled Semi-Supervised Sound Event Detection}, booktitle={Proceedings of the Detection and Classification of Acoustic Scenes and Events 2020 Workshop (DCASE2020)}, author={Ebbers, Janek and Haeb-Umbach, Reinhold}, year={2020} }","mla":"Ebbers, Janek, and Reinhold Haeb-Umbach. “Forward-Backward Convolutional Recurrent Neural Networks and Tag-Conditioned Convolutional Neural Networks for Weakly Labeled Semi-Supervised Sound Event Detection.” Proceedings of the Detection and Classification of Acoustic Scenes and Events 2020 Workshop (DCASE2020), 2020."},"has_accepted_license":"1","date_updated":"2023-11-22T08:27:32Z","oa":"1","author":[{"last_name":"Ebbers","id":"34851","full_name":"Ebbers, Janek","first_name":"Janek"},{"first_name":"Reinhold","last_name":"Haeb-Umbach","full_name":"Haeb-Umbach, Reinhold","id":"242"}],"status":"public","type":"conference","file_date_updated":"2020-12-16T08:57:22Z","_id":"20753","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}],"department":[{"_id":"54"}],"user_id":"34851"},{"status":"public","publication":"Inorganic Chemistry","type":"journal_article","language":[{"iso":"eng"}],"_id":"16311","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"43"},{"_id":"35"},{"_id":"306"}],"user_id":"48467","year":"2020","page":"3551-3561","citation":{"ama":"Burkhardt L, Vukadinovic Y, Nowakowski M, et al. Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-ray Emission and Absorption Spectroscopy. Inorganic Chemistry. Published online 2020:3551-3561. doi:10.1021/acs.inorgchem.9b02092","ieee":"L. Burkhardt et al., “Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-ray Emission and Absorption Spectroscopy,” Inorganic Chemistry, pp. 3551–3561, 2020, doi: 10.1021/acs.inorgchem.9b02092.","chicago":"Burkhardt, Lukas, Yannik Vukadinovic, Michał Nowakowski, Aleksandr Kalinko, Julian Rudolph, Per-Anders Carlsson, Christoph R. Jacob, and Matthias Bauer. “Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-Ray Emission and Absorption Spectroscopy.” Inorganic Chemistry, 2020, 3551–61. https://doi.org/10.1021/acs.inorgchem.9b02092.","apa":"Burkhardt, L., Vukadinovic, Y., Nowakowski, M., Kalinko, A., Rudolph, J., Carlsson, P.-A., Jacob, C. R., & Bauer, M. (2020). Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-ray Emission and Absorption Spectroscopy. Inorganic Chemistry, 3551–3561. https://doi.org/10.1021/acs.inorgchem.9b02092","mla":"Burkhardt, Lukas, et al. “Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-Ray Emission and Absorption Spectroscopy.” Inorganic Chemistry, 2020, pp. 3551–61, doi:10.1021/acs.inorgchem.9b02092.","bibtex":"@article{Burkhardt_Vukadinovic_Nowakowski_Kalinko_Rudolph_Carlsson_Jacob_Bauer_2020, title={Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-ray Emission and Absorption Spectroscopy}, DOI={10.1021/acs.inorgchem.9b02092}, journal={Inorganic Chemistry}, author={Burkhardt, Lukas and Vukadinovic, Yannik and Nowakowski, Michał and Kalinko, Aleksandr and Rudolph, Julian and Carlsson, Per-Anders and Jacob, Christoph R. and Bauer, Matthias}, year={2020}, pages={3551–3561} }","short":"L. Burkhardt, Y. Vukadinovic, M. Nowakowski, A. Kalinko, J. Rudolph, P.-A. Carlsson, C.R. Jacob, M. Bauer, Inorganic Chemistry (2020) 3551–3561."},"publication_identifier":{"issn":["0020-1669","1520-510X"]},"publication_status":"published","title":"Electronic Structure of the Hieber Anion [Fe(CO)3(NO)]− Revisited by X-ray Emission and Absorption Spectroscopy","doi":"10.1021/acs.inorgchem.9b02092","date_updated":"2024-05-07T11:44:33Z","author":[{"id":"54038","full_name":"Burkhardt, Lukas","orcid":"0000-0003-0747-9811","last_name":"Burkhardt","first_name":"Lukas"},{"first_name":"Yannik","full_name":"Vukadinovic, Yannik","last_name":"Vukadinovic"},{"first_name":"Michał","id":"78878","full_name":"Nowakowski, Michał","orcid":"0000-0002-3734-7011","last_name":"Nowakowski"},{"full_name":"Kalinko, Aleksandr","last_name":"Kalinko","first_name":"Aleksandr"},{"last_name":"Rudolph","full_name":"Rudolph, Julian","first_name":"Julian"},{"first_name":"Per-Anders","last_name":"Carlsson","full_name":"Carlsson, Per-Anders"},{"last_name":"Jacob","full_name":"Jacob, Christoph R.","first_name":"Christoph R."},{"first_name":"Matthias","orcid":"0000-0002-9294-6076","last_name":"Bauer","id":"47241","full_name":"Bauer, Matthias"}],"date_created":"2020-03-23T10:38:47Z"},{"publication":"Applied Physics Letters","file":[{"content_type":"application/pdf","creator":"fossie","embargo":"2021-06-25","file_name":"2020-06 Widhalm - APL - Electrically controlled RAP in single QD (official).pdf","file_size":1359326,"embargo_to":"open_access","relation":"main_file","date_created":"2020-06-25T12:45:04Z","date_updated":"2022-01-06T06:53:07Z","access_level":"request","file_id":"17325"}],"keyword":["tet_topic_qd"],"ddc":["530"],"language":[{"iso":"eng"}],"year":"2020","date_created":"2020-06-25T12:31:42Z","title":"Electrically controlled rapid adiabatic passage in a single quantum dot","type":"journal_article","status":"public","_id":"17322","project":[{"_id":"56","name":"TRR 142 - Project Area C"},{"_id":"74","name":"TRR 142 - Subproject C4"},{"_id":"53","name":"TRR 142"},{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"61"},{"_id":"230"},{"_id":"429"},{"_id":"51"}],"user_id":"158","file_date_updated":"2022-01-06T06:53:07Z","publication_identifier":{"issn":["0003-6951","1077-3118"]},"has_accepted_license":"1","publication_status":"published","intvolume":" 116","page":"251103","citation":{"chicago":"Mukherjee, Amlan, Alex Widhalm, Dustin Siebert, Sebastian Krehs, Nandlal Sharma, Andreas Thiede, Dirk Reuter, Jens Förstner, and Artur Zrenner. “Electrically Controlled Rapid Adiabatic Passage in a Single Quantum Dot.” Applied Physics Letters 116 (2020): 251103. https://doi.org/10.1063/5.0012257.","ieee":"A. Mukherjee et al., “Electrically controlled rapid adiabatic passage in a single quantum dot,” Applied Physics Letters, vol. 116, p. 251103, 2020, doi: 10.1063/5.0012257.","ama":"Mukherjee A, Widhalm A, Siebert D, et al. Electrically controlled rapid adiabatic passage in a single quantum dot. Applied Physics Letters. 2020;116:251103. doi:10.1063/5.0012257","short":"A. Mukherjee, A. Widhalm, D. Siebert, S. Krehs, N. Sharma, A. Thiede, D. Reuter, J. Förstner, A. Zrenner, Applied Physics Letters 116 (2020) 251103.","mla":"Mukherjee, Amlan, et al. “Electrically Controlled Rapid Adiabatic Passage in a Single Quantum Dot.” Applied Physics Letters, vol. 116, 2020, p. 251103, doi:10.1063/5.0012257.","bibtex":"@article{Mukherjee_Widhalm_Siebert_Krehs_Sharma_Thiede_Reuter_Förstner_Zrenner_2020, title={Electrically controlled rapid adiabatic passage in a single quantum dot}, volume={116}, DOI={10.1063/5.0012257}, journal={Applied Physics Letters}, author={Mukherjee, Amlan and Widhalm, Alex and Siebert, Dustin and Krehs, Sebastian and Sharma, Nandlal and Thiede, Andreas and Reuter, Dirk and Förstner, Jens and Zrenner, Artur}, year={2020}, pages={251103} }","apa":"Mukherjee, A., Widhalm, A., Siebert, D., Krehs, S., Sharma, N., Thiede, A., Reuter, D., Förstner, J., & Zrenner, A. (2020). Electrically controlled rapid adiabatic passage in a single quantum dot. Applied Physics Letters, 116, 251103. https://doi.org/10.1063/5.0012257"},"date_updated":"2023-01-24T11:12:09Z","volume":116,"author":[{"first_name":"Amlan","last_name":"Mukherjee","full_name":"Mukherjee, Amlan"},{"first_name":"Alex","last_name":"Widhalm","full_name":"Widhalm, Alex"},{"full_name":"Siebert, Dustin","last_name":"Siebert","first_name":"Dustin"},{"full_name":"Krehs, Sebastian","last_name":"Krehs","first_name":"Sebastian"},{"first_name":"Nandlal","last_name":"Sharma","full_name":"Sharma, Nandlal"},{"first_name":"Andreas","last_name":"Thiede","full_name":"Thiede, Andreas","id":"538"},{"first_name":"Dirk","last_name":"Reuter","full_name":"Reuter, Dirk","id":"37763"},{"last_name":"Förstner","orcid":"0000-0001-7059-9862","full_name":"Förstner, Jens","id":"158","first_name":"Jens"},{"id":"606","full_name":"Zrenner, Artur","orcid":"0000-0002-5190-0944","last_name":"Zrenner","first_name":"Artur"}],"doi":"10.1063/5.0012257"},{"citation":{"apa":"Meier, L., Braun, C., Hannappel, T., & Schmidt, W. G. (2020). Band Alignment at Ga                          x                        In                          1–              x                        P/Al                          y                        In                          1–              y                        P Alloy Interfaces from Hybrid Density Functional Theory Calculations. Physica Status Solidi (b), 258(2), Article 2000463. https://doi.org/10.1002/pssb.202000463","short":"L. Meier, C. Braun, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 258 (2020).","bibtex":"@article{Meier_Braun_Hannappel_Schmidt_2020, title={Band Alignment at Ga                          x                        In                          1–              x                        P/Al                          y                        In                          1–              y                        P Alloy Interfaces from Hybrid Density Functional Theory Calculations}, volume={258}, DOI={10.1002/pssb.202000463}, number={22000463}, journal={physica status solidi (b)}, publisher={Wiley}, author={Meier, Lukas and Braun, Christian and Hannappel, Thomas and Schmidt, Wolf Gero}, year={2020} }","mla":"Meier, Lukas, et al. “Band Alignment at Ga                          x                        In                          1–              x                        P/Al                          y                        In                          1–              y                        P Alloy Interfaces from Hybrid Density Functional Theory Calculations.” Physica Status Solidi (b), vol. 258, no. 2, 2000463, Wiley, 2020, doi:10.1002/pssb.202000463.","ieee":"L. Meier, C. Braun, T. Hannappel, and W. G. Schmidt, “Band Alignment at Ga                          x                        In                          1–              x                        P/Al                          y                        In                          1–              y                        P Alloy Interfaces from Hybrid Density Functional Theory Calculations,” physica status solidi (b), vol. 258, no. 2, Art. no. 2000463, 2020, doi: 10.1002/pssb.202000463.","chicago":"Meier, Lukas, Christian Braun, Thomas Hannappel, and Wolf Gero Schmidt. “Band Alignment at Ga                          x                        In                          1–              x                        P/Al                          y                        In                          1–              y                        P Alloy Interfaces from Hybrid Density Functional Theory Calculations.” Physica Status Solidi (b) 258, no. 2 (2020). https://doi.org/10.1002/pssb.202000463.","ama":"Meier L, Braun C, Hannappel T, Schmidt WG. Band Alignment at Ga                          x                        In                          1–              x                        P/Al                          y                        In                          1–              y                        P Alloy Interfaces from Hybrid Density Functional Theory Calculations. physica status solidi (b). 2020;258(2). doi:10.1002/pssb.202000463"},"intvolume":" 258","publication_status":"published","publication_identifier":{"issn":["0370-1972","1521-3951"]},"doi":"10.1002/pssb.202000463","date_updated":"2023-04-20T14:18:36Z","author":[{"first_name":"Lukas","full_name":"Meier, Lukas","last_name":"Meier"},{"first_name":"Christian","last_name":"Braun","full_name":"Braun, Christian"},{"full_name":"Hannappel, Thomas","last_name":"Hannappel","first_name":"Thomas"},{"id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero"}],"volume":258,"status":"public","type":"journal_article","article_number":"2000463","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"40233","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"year":"2020","issue":"2","title":"Band Alignment at Ga x In 1– x P/Al y In 1– y P Alloy Interfaces from Hybrid Density Functional Theory Calculations","publisher":"Wiley","date_created":"2023-01-26T09:33:46Z","publication":"physica status solidi (b)","keyword":["Condensed Matter Physics","Electronic","Optical and Magnetic Materials"],"language":[{"iso":"eng"}]},{"date_updated":"2023-04-20T14:17:42Z","author":[{"full_name":"Speiser, Eugen","last_name":"Speiser","first_name":"Eugen"},{"full_name":"Esser, Norbert","last_name":"Esser","first_name":"Norbert"},{"full_name":"Halbig, Benedikt","last_name":"Halbig","first_name":"Benedikt"},{"last_name":"Geurts","full_name":"Geurts, Jean","first_name":"Jean"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"full_name":"Sanna, Simone","last_name":"Sanna","first_name":"Simone"}],"date_created":"2020-05-29T09:52:49Z","volume":75,"title":"Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures","doi":"10.1016/j.surfrep.2020.100480","publication_status":"published","publication_identifier":{"issn":["0167-5729"]},"issue":"1","year":"2020","citation":{"chicago":"Speiser, Eugen, Norbert Esser, Benedikt Halbig, Jean Geurts, Wolf Gero Schmidt, and Simone Sanna. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.” Surface Science Reports 75, no. 1 (2020). https://doi.org/10.1016/j.surfrep.2020.100480.","ieee":"E. Speiser, N. Esser, B. Halbig, J. Geurts, W. G. Schmidt, and S. Sanna, “Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures,” Surface Science Reports, vol. 75, no. 1, Art. no. 100480, 2020, doi: 10.1016/j.surfrep.2020.100480.","ama":"Speiser E, Esser N, Halbig B, Geurts J, Schmidt WG, Sanna S. Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. Surface Science Reports. 2020;75(1). doi:10.1016/j.surfrep.2020.100480","apa":"Speiser, E., Esser, N., Halbig, B., Geurts, J., Schmidt, W. G., & Sanna, S. (2020). Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures. Surface Science Reports, 75(1), Article 100480. https://doi.org/10.1016/j.surfrep.2020.100480","bibtex":"@article{Speiser_Esser_Halbig_Geurts_Schmidt_Sanna_2020, title={Vibrational Raman spectroscopy on adsorbate-induced low-dimensional surface structures}, volume={75}, DOI={10.1016/j.surfrep.2020.100480}, number={1100480}, journal={Surface Science Reports}, author={Speiser, Eugen and Esser, Norbert and Halbig, Benedikt and Geurts, Jean and Schmidt, Wolf Gero and Sanna, Simone}, year={2020} }","short":"E. Speiser, N. Esser, B. Halbig, J. Geurts, W.G. Schmidt, S. Sanna, Surface Science Reports 75 (2020).","mla":"Speiser, Eugen, et al. “Vibrational Raman Spectroscopy on Adsorbate-Induced Low-Dimensional Surface Structures.” Surface Science Reports, vol. 75, no. 1, 100480, 2020, doi:10.1016/j.surfrep.2020.100480."},"intvolume":" 75","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"},{"name":"TRR 142: TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"69","name":"TRR 142 - B4: TRR 142 - Subproject B4"}],"_id":"17067","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"429"},{"_id":"230"},{"_id":"35"}],"article_number":"100480","language":[{"iso":"eng"}],"type":"journal_article","publication":"Surface Science Reports","status":"public"},{"doi":"10.1039/d0tc02185g","volume":8,"author":[{"first_name":"Chuan-Ding","full_name":"Dong, Chuan-Ding","id":"67188","last_name":"Dong"},{"first_name":"Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","full_name":"Schumacher, Stefan","id":"27271"}],"date_updated":"2023-04-20T15:39:34Z","intvolume":" 8","page":"11929-11935","citation":{"chicago":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping in Few-Molecule Polymer-Dopant Complexes Shows Reduced Coulomb Binding.” Journal of Materials Chemistry C 8, no. 34 (2020): 11929–35. https://doi.org/10.1039/d0tc02185g.","ieee":"C.-D. Dong and S. Schumacher, “Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding,” Journal of Materials Chemistry C, vol. 8, no. 34, pp. 11929–11935, 2020, doi: 10.1039/d0tc02185g.","ama":"Dong C-D, Schumacher S. Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding. Journal of Materials Chemistry C. 2020;8(34):11929-11935. doi:10.1039/d0tc02185g","bibtex":"@article{Dong_Schumacher_2020, title={Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding}, volume={8}, DOI={10.1039/d0tc02185g}, number={34}, journal={Journal of Materials Chemistry C}, publisher={Royal Society of Chemistry (RSC)}, author={Dong, Chuan-Ding and Schumacher, Stefan}, year={2020}, pages={11929–11935} }","short":"C.-D. Dong, S. Schumacher, Journal of Materials Chemistry C 8 (2020) 11929–11935.","mla":"Dong, Chuan-Ding, and Stefan Schumacher. “Molecular Doping in Few-Molecule Polymer-Dopant Complexes Shows Reduced Coulomb Binding.” Journal of Materials Chemistry C, vol. 8, no. 34, Royal Society of Chemistry (RSC), 2020, pp. 11929–35, doi:10.1039/d0tc02185g.","apa":"Dong, C.-D., & Schumacher, S. (2020). Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding. Journal of Materials Chemistry C, 8(34), 11929–11935. https://doi.org/10.1039/d0tc02185g"},"publication_identifier":{"issn":["2050-7526","2050-7534"]},"publication_status":"published","department":[{"_id":"15"},{"_id":"170"},{"_id":"297"},{"_id":"230"},{"_id":"35"}],"user_id":"16199","_id":"40435","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"status":"public","type":"journal_article","title":"Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding","date_created":"2023-01-26T16:01:22Z","publisher":"Royal Society of Chemistry (RSC)","year":"2020","issue":"34","language":[{"iso":"eng"}],"keyword":["Materials Chemistry","General Chemistry"],"abstract":[{"lang":"eng","text":"

Coulomb binding energy is reduced when a few-molecule integer charge transfer complex (ICTC) is formed.

"}],"publication":"Journal of Materials Chemistry C"},{"article_type":"original","article_number":"043002","isi":"1","file_date_updated":"2020-10-02T07:37:24Z","project":[{"name":"TRR 142","_id":"53"},{"name":"TRR 142 - Project Area B","_id":"55"},{"_id":"69","name":"TRR 142 - Subproject B4"},{"_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":"19190","user_id":"16199","department":[{"_id":"296"},{"_id":"230"},{"_id":"429"},{"_id":"295"},{"_id":"288"},{"_id":"15"},{"_id":"170"},{"_id":"35"},{"_id":"790"}],"status":"public","type":"journal_article","doi":"10.1103/PhysRevResearch.2.043002","oa":"1","date_updated":"2023-04-20T16:06:21Z","author":[{"first_name":"Falko","last_name":"Schmidt","orcid":"0000-0002-5071-5528","id":"35251","full_name":"Schmidt, Falko"},{"first_name":"Agnieszka L.","last_name":"Kozub","orcid":"https://orcid.org/0000-0001-6584-0201","full_name":"Kozub, Agnieszka L.","id":"77566"},{"first_name":"Timur","full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov"},{"id":"13244","full_name":"Eigner, Christof","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","first_name":"Christof"},{"id":"26263","full_name":"Silberhorn, Christine","last_name":"Silberhorn","first_name":"Christine"},{"id":"458","full_name":"Schindlmayr, Arno","last_name":"Schindlmayr","orcid":"0000-0002-4855-071X","first_name":"Arno"},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt"},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe"}],"volume":2,"citation":{"apa":"Schmidt, F., Kozub, A. L., Biktagirov, T., Eigner, C., Silberhorn, C., Schindlmayr, A., Schmidt, W. G., & Gerstmann, U. (2020). Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research, 2(4), Article 043002. https://doi.org/10.1103/PhysRevResearch.2.043002","short":"F. Schmidt, A.L. Kozub, T. Biktagirov, C. Eigner, C. Silberhorn, A. Schindlmayr, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","bibtex":"@article{Schmidt_Kozub_Biktagirov_Eigner_Silberhorn_Schindlmayr_Schmidt_Gerstmann_2020, title={Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations}, volume={2}, DOI={10.1103/PhysRevResearch.2.043002}, number={4043002}, journal={Physical Review Research}, publisher={American Physical Society}, author={Schmidt, Falko and Kozub, Agnieszka L. and Biktagirov, Timur and Eigner, Christof and Silberhorn, Christine and Schindlmayr, Arno and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }","mla":"Schmidt, Falko, et al. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research, vol. 2, no. 4, 043002, American Physical Society, 2020, doi:10.1103/PhysRevResearch.2.043002.","ama":"Schmidt F, Kozub AL, Biktagirov T, et al. Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations. Physical Review Research. 2020;2(4). doi:10.1103/PhysRevResearch.2.043002","chicago":"Schmidt, Falko, Agnieszka L. Kozub, Timur Biktagirov, Christof Eigner, Christine Silberhorn, Arno Schindlmayr, Wolf Gero Schmidt, and Uwe Gerstmann. “Free and Defect-Bound (Bi)Polarons in LiNbO3: Atomic Structure and Spectroscopic Signatures from Ab Initio Calculations.” Physical Review Research 2, no. 4 (2020). https://doi.org/10.1103/PhysRevResearch.2.043002.","ieee":"F. Schmidt et al., “Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations,” Physical Review Research, vol. 2, no. 4, Art. no. 043002, 2020, doi: 10.1103/PhysRevResearch.2.043002."},"intvolume":" 2","publication_status":"published","has_accepted_license":"1","publication_identifier":{"eissn":["2643-1564"]},"ddc":["530"],"language":[{"iso":"eng"}],"external_id":{"isi":["000604206300002"]},"abstract":[{"lang":"eng","text":"Polarons in dielectric crystals play a crucial role for applications in integrated electronics and optoelectronics. In this work, we use density-functional theory and Green's function methods to explore the microscopic structure and spectroscopic signatures of electron polarons in lithium niobate (LiNbO3). Total-energy calculations and the comparison of calculated electron paramagnetic resonance data with available measurements reveal the formation of bound \r\npolarons at Nb_Li antisite defects with a quasi-Jahn-Teller distorted, tilted configuration. The defect-formation energies further indicate that (bi)polarons may form not only at \r\nNb_Li antisites but also at structures where the antisite Nb atom moves into a neighboring empty oxygen octahedron. Based on these structure models, and on the calculated charge-transition levels and potential-energy barriers, we propose two mechanisms for the optical and thermal splitting of bipolarons, which provide a natural explanation for the reported two-path recombination of bipolarons. Optical-response calculations based on the Bethe-Salpeter equation, in combination with available experimental data and new measurements of the optical absorption spectrum, further corroborate the geometries proposed here for free and defect-bound (bi)polarons."}],"file":[{"creator":"schindlm","file_name":"PhysRevResearch.2.043002.pdf","file_size":1955183,"content_type":"application/pdf","date_created":"2020-10-02T07:27:38Z","date_updated":"2020-10-02T07:37:24Z","file_id":"19843","access_level":"open_access","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","relation":"main_file"}],"publication":"Physical Review Research","title":"Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations","publisher":"American Physical Society","date_created":"2020-09-09T09:35:21Z","year":"2020","quality_controlled":"1","issue":"4"},{"issue":"124","publication_status":"published","publication_identifier":{"issn":["1932-7447","1932-7455"]},"citation":{"apa":"Aldahhak, H., Powroźnik, P., Pander, P., Jakubik, W., Dias, F. B., Schmidt, W. G., Gerstmann, U., & Krzywiecki, M. (2020). Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C, 124, 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116","bibtex":"@article{Aldahhak_Powroźnik_Pander_Jakubik_Dias_Schmidt_Gerstmann_Krzywiecki_2020, title={Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures}, DOI={10.1021/acs.jpcc.9b11116}, number={124}, journal={The Journal of Physical Chemistry C}, author={Aldahhak, Hazem and Powroźnik, Paulina and Pander, Piotr and Jakubik, Wiesław and Dias, Fernando B. and Schmidt, Wolf Gero and Gerstmann, Uwe and Krzywiecki, Maciej}, year={2020}, pages={6090–6102} }","mla":"Aldahhak, Hazem, et al. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124, 2020, pp. 6090–102, doi:10.1021/acs.jpcc.9b11116.","short":"H. Aldahhak, P. Powroźnik, P. Pander, W. Jakubik, F.B. Dias, W.G. Schmidt, U. Gerstmann, M. Krzywiecki, The Journal of Physical Chemistry C (2020) 6090–6102.","ama":"Aldahhak H, Powroźnik P, Pander P, et al. Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures. The Journal of Physical Chemistry C. 2020;(124):6090-6102. doi:10.1021/acs.jpcc.9b11116","chicago":"Aldahhak, Hazem, Paulina Powroźnik, Piotr Pander, Wiesław Jakubik, Fernando B. Dias, Wolf Gero Schmidt, Uwe Gerstmann, and Maciej Krzywiecki. “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures.” The Journal of Physical Chemistry C, no. 124 (2020): 6090–6102. https://doi.org/10.1021/acs.jpcc.9b11116.","ieee":"H. Aldahhak et al., “Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures,” The Journal of Physical Chemistry C, no. 124, pp. 6090–6102, 2020, doi: 10.1021/acs.jpcc.9b11116."},"page":"6090-6102","year":"2020","author":[{"last_name":"Aldahhak","full_name":"Aldahhak, Hazem","first_name":"Hazem"},{"first_name":"Paulina","full_name":"Powroźnik, Paulina","last_name":"Powroźnik"},{"last_name":"Pander","full_name":"Pander, Piotr","first_name":"Piotr"},{"first_name":"Wiesław","last_name":"Jakubik","full_name":"Jakubik, Wiesław"},{"last_name":"Dias","full_name":"Dias, Fernando B.","first_name":"Fernando B."},{"first_name":"Wolf Gero","orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero"},{"full_name":"Gerstmann, Uwe","id":"171","last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe"},{"first_name":"Maciej","last_name":"Krzywiecki","full_name":"Krzywiecki, Maciej"}],"date_created":"2020-05-29T09:51:10Z","date_updated":"2023-04-20T16:07:15Z","doi":"10.1021/acs.jpcc.9b11116","title":"Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures","type":"journal_article","publication":"The Journal of Physical Chemistry C","status":"public","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"_id":"17066","language":[{"iso":"eng"}]},{"doi":"10.1103/physrevresearch.2.022024","title":"Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits","volume":2,"date_created":"2020-05-29T09:58:08Z","author":[{"full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov","first_name":"Timur"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"}],"date_updated":"2023-04-20T16:05:57Z","intvolume":" 2","citation":{"short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research 2 (2020).","bibtex":"@article{Biktagirov_Schmidt_Gerstmann_2020, title={Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}, volume={2}, DOI={10.1103/physrevresearch.2.022024}, number={2}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }","mla":"Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, vol. 2, no. 2, 2020, doi:10.1103/physrevresearch.2.022024.","apa":"Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research, 2(2). https://doi.org/10.1103/physrevresearch.2.022024","ieee":"T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, vol. 2, no. 2, 2020, doi: 10.1103/physrevresearch.2.022024.","chicago":"Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.022024.","ama":"Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.022024"},"year":"2020","issue":"2","publication_identifier":{"issn":["2643-1564"]},"publication_status":"published","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","_id":"17069","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"}],"status":"public","publication":"Physical Review Research","type":"journal_article"},{"citation":{"ama":"Biktagirov T, Schmidt WG, Gerstmann U. Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. Published online 2020. doi:10.1103/physrevresearch.2.022024","ieee":"T. Biktagirov, W. G. Schmidt, and U. Gerstmann, “Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits,” Physical Review Research, 2020, doi: 10.1103/physrevresearch.2.022024.","chicago":"Biktagirov, Timur, Wolf Gero Schmidt, and Uwe Gerstmann. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, 2020. https://doi.org/10.1103/physrevresearch.2.022024.","apa":"Biktagirov, T., Schmidt, W. G., & Gerstmann, U. (2020). Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits. Physical Review Research. https://doi.org/10.1103/physrevresearch.2.022024","mla":"Biktagirov, Timur, et al. “Spin Decontamination for Magnetic Dipolar Coupling Calculations: Application to High-Spin Molecules and Solid-State Spin Qubits.” Physical Review Research, 2020, doi:10.1103/physrevresearch.2.022024.","bibtex":"@article{Biktagirov_Schmidt_Gerstmann_2020, title={Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}, DOI={10.1103/physrevresearch.2.022024}, journal={Physical Review Research}, author={Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020} }","short":"T. Biktagirov, W.G. Schmidt, U. Gerstmann, Physical Review Research (2020)."},"year":"2020","publication_status":"published","publication_identifier":{"issn":["2643-1564"]},"doi":"10.1103/physrevresearch.2.022024","title":"Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits","author":[{"full_name":"Biktagirov, Timur","id":"65612","last_name":"Biktagirov","first_name":"Timur"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"}],"date_created":"2020-09-09T09:22:14Z","date_updated":"2023-04-20T16:08:20Z","status":"public","type":"journal_article","publication":"Physical Review Research","language":[{"iso":"eng"}],"user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"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"}],"_id":"19194"},{"publication":"Langmuir","type":"journal_article","status":"public","_id":"19193","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"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","language":[{"iso":"eng"}],"publication_identifier":{"issn":["0743-7463","1520-5827"]},"publication_status":"published","year":"2020","page":"9099-9113","citation":{"ama":"Niederhausen J, MacQueen RW, Lips K, Aldahhak H, Schmidt WG, Gerstmann U. Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir. Published online 2020:9099-9113. doi:10.1021/acs.langmuir.0c01154","chicago":"Niederhausen, Jens, Rowan W. MacQueen, Klaus Lips, Hazem Aldahhak, Wolf Gero Schmidt, and Uwe Gerstmann. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154.","ieee":"J. Niederhausen, R. W. MacQueen, K. Lips, H. Aldahhak, W. G. Schmidt, and U. Gerstmann, “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon,” Langmuir, pp. 9099–9113, 2020, doi: 10.1021/acs.langmuir.0c01154.","apa":"Niederhausen, J., MacQueen, R. W., Lips, K., Aldahhak, H., Schmidt, W. G., & Gerstmann, U. (2020). Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon. Langmuir, 9099–9113. https://doi.org/10.1021/acs.langmuir.0c01154","mla":"Niederhausen, Jens, et al. “Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon.” Langmuir, 2020, pp. 9099–113, doi:10.1021/acs.langmuir.0c01154.","short":"J. Niederhausen, R.W. MacQueen, K. Lips, H. Aldahhak, W.G. Schmidt, U. Gerstmann, Langmuir (2020) 9099–9113.","bibtex":"@article{Niederhausen_MacQueen_Lips_Aldahhak_Schmidt_Gerstmann_2020, title={Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon}, DOI={10.1021/acs.langmuir.0c01154}, journal={Langmuir}, author={Niederhausen, Jens and MacQueen, Rowan W. and Lips, Klaus and Aldahhak, Hazem and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020}, pages={9099–9113} }"},"date_updated":"2023-04-20T16:08:01Z","date_created":"2020-09-09T09:18:57Z","author":[{"first_name":"Jens","full_name":"Niederhausen, Jens","last_name":"Niederhausen"},{"last_name":"MacQueen","full_name":"MacQueen, Rowan W.","first_name":"Rowan W."},{"full_name":"Lips, Klaus","last_name":"Lips","first_name":"Klaus"},{"full_name":"Aldahhak, Hazem","last_name":"Aldahhak","first_name":"Hazem"},{"first_name":"Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"}],"title":"Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon","doi":"10.1021/acs.langmuir.0c01154"},{"publication_status":"published","publication_identifier":{"issn":["2470-1343","2470-1343"]},"citation":{"mla":"Krenz, Marvin, et al. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, pp. 24057–63, doi:10.1021/acsomega.0c03483.","short":"M. Krenz, U. Gerstmann, W.G. Schmidt, ACS Omega (2020) 24057–24063.","bibtex":"@article{Krenz_Gerstmann_Schmidt_2020, title={Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory}, DOI={10.1021/acsomega.0c03483}, journal={ACS Omega}, author={Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}, year={2020}, pages={24057–24063} }","apa":"Krenz, M., Gerstmann, U., & Schmidt, W. G. (2020). Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega, 24057–24063. https://doi.org/10.1021/acsomega.0c03483","chicago":"Krenz, Marvin, Uwe Gerstmann, and Wolf Gero Schmidt. “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory.” ACS Omega, 2020, 24057–63. https://doi.org/10.1021/acsomega.0c03483.","ieee":"M. Krenz, U. Gerstmann, and W. G. Schmidt, “Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory,” ACS Omega, pp. 24057–24063, 2020, doi: 10.1021/acsomega.0c03483.","ama":"Krenz M, Gerstmann U, Schmidt WG. Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory. ACS Omega. Published online 2020:24057-24063. doi:10.1021/acsomega.0c03483"},"page":"24057-24063","year":"2020","author":[{"last_name":"Krenz","id":"52309","full_name":"Krenz, Marvin","first_name":"Marvin"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"},{"first_name":"Wolf Gero","id":"468","full_name":"Schmidt, Wolf Gero","last_name":"Schmidt","orcid":"0000-0002-2717-5076"}],"date_created":"2020-09-24T11:10:47Z","date_updated":"2023-04-20T16:06:43Z","doi":"10.1021/acsomega.0c03483","title":"Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory","type":"journal_article","publication":"ACS Omega","status":"public","user_id":"16199","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"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":"19654","language":[{"iso":"eng"}]},{"publication":"Journal of Physics: Conference Series","type":"journal_article","status":"public","_id":"22883","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"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"230"},{"_id":"35"}],"user_id":"16199","article_number":"082005","language":[{"iso":"eng"}],"publication_identifier":{"issn":["1742-6588","1742-6596"]},"publication_status":"published","issue":"8","year":"2020","intvolume":" 1412","citation":{"ama":"Zuo R, Song X, Meier T, Yang W. Carrier-wave population transfer in semiconductors. Journal of Physics: Conference Series. 2020;1412(8). doi:10.1088/1742-6596/1412/8/082005","ieee":"R. Zuo, X. Song, T. Meier, and W. Yang, “Carrier-wave population transfer in semiconductors,” Journal of Physics: Conference Series, vol. 1412, no. 8, Art. no. 082005, 2020, doi: 10.1088/1742-6596/1412/8/082005.","chicago":"Zuo, R, X Song, Torsten Meier, and W Yang. “Carrier-Wave Population Transfer in Semiconductors.” Journal of Physics: Conference Series 1412, no. 8 (2020). https://doi.org/10.1088/1742-6596/1412/8/082005.","apa":"Zuo, R., Song, X., Meier, T., & Yang, W. (2020). Carrier-wave population transfer in semiconductors. Journal of Physics: Conference Series, 1412(8), Article 082005. https://doi.org/10.1088/1742-6596/1412/8/082005","short":"R. Zuo, X. Song, T. Meier, W. Yang, Journal of Physics: Conference Series 1412 (2020).","bibtex":"@article{Zuo_Song_Meier_Yang_2020, title={Carrier-wave population transfer in semiconductors}, volume={1412}, DOI={10.1088/1742-6596/1412/8/082005}, number={8082005}, journal={Journal of Physics: Conference Series}, author={Zuo, R and Song, X and Meier, Torsten and Yang, W}, year={2020} }","mla":"Zuo, R., et al. “Carrier-Wave Population Transfer in Semiconductors.” Journal of Physics: Conference Series, vol. 1412, no. 8, 082005, 2020, doi:10.1088/1742-6596/1412/8/082005."},"date_updated":"2023-04-21T11:24:48Z","volume":1412,"author":[{"first_name":"R","last_name":"Zuo","full_name":"Zuo, R"},{"first_name":"X","full_name":"Song, X","last_name":"Song"},{"first_name":"Torsten","id":"344","full_name":"Meier, Torsten","last_name":"Meier","orcid":"0000-0001-8864-2072"},{"last_name":"Yang","full_name":"Yang, W","first_name":"W"}],"date_created":"2021-07-29T08:04:10Z","title":"Carrier-wave population transfer in semiconductors","doi":"10.1088/1742-6596/1412/8/082005"},{"doi":"10.1103/physrevb.101.184108","date_updated":"2023-04-20T16:11:11Z","author":[{"full_name":"von Bardeleben, H. J.","last_name":"von Bardeleben","first_name":"H. J."},{"first_name":"E.","last_name":"Rauls","full_name":"Rauls, E."},{"orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171","first_name":"Uwe"}],"volume":101,"citation":{"mla":"von Bardeleben, H. J., et al. “Carbon Vacancy-Related Centers in <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Mn>3</Mml:Mn><mml:Mi>C</Mml:Mi></Mml:Math>-Silicon Carbide: Negative-<mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Mi>U</Mml:Mi></Mml:Math> Properties and Structural Transformation.” Physical Review B, vol. 101, no. 18, 184108, American Physical Society (APS), 2020, doi:10.1103/physrevb.101.184108.","bibtex":"@article{von Bardeleben_Rauls_Gerstmann_2020, title={Carbon vacancy-related centers in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mi>U</mml:mi></mml:math> properties and structural transformation}, volume={101}, DOI={10.1103/physrevb.101.184108}, number={18184108}, journal={Physical Review B}, publisher={American Physical Society (APS)}, author={von Bardeleben, H. J. and Rauls, E. and Gerstmann, Uwe}, year={2020} }","short":"H.J. von Bardeleben, E. Rauls, U. Gerstmann, Physical Review B 101 (2020).","apa":"von Bardeleben, H. J., Rauls, E., & Gerstmann, U. (2020). Carbon vacancy-related centers in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mi>U</mml:mi></mml:math> properties and structural transformation. Physical Review B, 101(18), Article 184108. https://doi.org/10.1103/physrevb.101.184108","ama":"von Bardeleben HJ, Rauls E, Gerstmann U. Carbon vacancy-related centers in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mi>U</mml:mi></mml:math> properties and structural transformation. Physical Review B. 2020;101(18). doi:10.1103/physrevb.101.184108","chicago":"Bardeleben, H. J. von, E. Rauls, and Uwe Gerstmann. “Carbon Vacancy-Related Centers in <mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Mn>3</Mml:Mn><mml:Mi>C</Mml:Mi></Mml:Math>-Silicon Carbide: Negative-<mml:Math Xmlns:Mml=\"http://Www.W3.Org/1998/Math/MathML\"><mml:Mi>U</Mml:Mi></Mml:Math> Properties and Structural Transformation.” Physical Review B 101, no. 18 (2020). https://doi.org/10.1103/physrevb.101.184108.","ieee":"H. J. von Bardeleben, E. Rauls, and U. Gerstmann, “Carbon vacancy-related centers in <mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml=\"http://www.w3.org/1998/Math/MathML\"><mml:mi>U</mml:mi></mml:math> properties and structural transformation,” Physical Review B, vol. 101, no. 18, Art. no. 184108, 2020, doi: 10.1103/physrevb.101.184108."},"intvolume":" 101","publication_status":"published","publication_identifier":{"issn":["2469-9950","2469-9969"]},"article_number":"184108","project":[{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142: TRR 142"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"_id":"68","name":"TRR 142 - B03: TRR 142 - Subproject B03"}],"_id":"40444","user_id":"16199","department":[{"_id":"170"},{"_id":"295"},{"_id":"429"},{"_id":"15"},{"_id":"790"},{"_id":"35"}],"status":"public","type":"journal_article","title":"Carbon vacancy-related centers in 3C-silicon carbide: Negative-U properties and structural transformation","publisher":"American Physical Society (APS)","date_created":"2023-01-26T16:09:47Z","year":"2020","issue":"18","language":[{"iso":"eng"}],"publication":"Physical Review B"},{"year":"2020","intvolume":" 22","page":"8513-8521","citation":{"ieee":"M. Navickas et al., “Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework,” Physical Chemistry Chemical Physics, vol. 22, pp. 8513–8521, 2020, doi: 10.1039/d0cp01612h.","chicago":"Navickas, Marius, Laisvydas Giriūnas, Vidmantas Kalendra, Timur Biktagirov, Uwe Gerstmann, Wolf Gero Schmidt, Mirosław Mączka, Andreas Pöppl, Jūras Banys, and Mantas Šimėnas. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics 22 (2020): 8513–21. https://doi.org/10.1039/d0cp01612h.","ama":"Navickas M, Giriūnas L, Kalendra V, et al. Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics. 2020;22:8513-8521. doi:10.1039/d0cp01612h","apa":"Navickas, M., Giriūnas, L., Kalendra, V., Biktagirov, T., Gerstmann, U., Schmidt, W. G., Mączka, M., Pöppl, A., Banys, J., & Šimėnas, M. (2020). Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework. Physical Chemistry Chemical Physics, 22, 8513–8521. https://doi.org/10.1039/d0cp01612h","mla":"Navickas, Marius, et al. “Electron Paramagnetic Resonance Study of Ferroelectric Phase Transition and Dynamic Effects in a Mn2+ Doped [NH4][Zn(HCOO)3] Hybrid Formate Framework.” Physical Chemistry Chemical Physics, vol. 22, 2020, pp. 8513–21, doi:10.1039/d0cp01612h.","short":"M. Navickas, L. Giriūnas, V. Kalendra, T. Biktagirov, U. Gerstmann, W.G. Schmidt, M. Mączka, A. Pöppl, J. Banys, M. Šimėnas, Physical Chemistry Chemical Physics 22 (2020) 8513–8521.","bibtex":"@article{Navickas_Giriūnas_Kalendra_Biktagirov_Gerstmann_Schmidt_Mączka_Pöppl_Banys_Šimėnas_2020, title={Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework}, volume={22}, DOI={10.1039/d0cp01612h}, journal={Physical Chemistry Chemical Physics}, author={Navickas, Marius and Giriūnas, Laisvydas and Kalendra, Vidmantas and Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero and Mączka, Mirosław and Pöppl, Andreas and Banys, Jūras and Šimėnas, Mantas}, year={2020}, pages={8513–8521} }"},"publication_identifier":{"issn":["1463-9076","1463-9084"]},"publication_status":"published","title":"Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework","doi":"10.1039/d0cp01612h","date_updated":"2023-04-20T16:08:56Z","volume":22,"author":[{"first_name":"Marius","last_name":"Navickas","full_name":"Navickas, Marius"},{"last_name":"Giriūnas","full_name":"Giriūnas, Laisvydas","first_name":"Laisvydas"},{"first_name":"Vidmantas","full_name":"Kalendra, Vidmantas","last_name":"Kalendra"},{"first_name":"Timur","last_name":"Biktagirov","full_name":"Biktagirov, Timur","id":"65612"},{"first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"},{"last_name":"Schmidt","orcid":"0000-0002-2717-5076","full_name":"Schmidt, Wolf Gero","id":"468","first_name":"Wolf Gero"},{"full_name":"Mączka, Mirosław","last_name":"Mączka","first_name":"Mirosław"},{"first_name":"Andreas","full_name":"Pöppl, Andreas","last_name":"Pöppl"},{"first_name":"Jūras","full_name":"Banys, Jūras","last_name":"Banys"},{"first_name":"Mantas","full_name":"Šimėnas, Mantas","last_name":"Šimėnas"}],"date_created":"2020-05-29T09:59:15Z","abstract":[{"lang":"eng","text":"

EPR spectroscopy reveals the universality class and dynamic effects of the [NH4][Zn(HCOO)3] hybrid formate framework.

"}],"status":"public","publication":"Physical Chemistry Chemical Physics","type":"journal_article","language":[{"iso":"eng"}],"_id":"17070","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"},{"_id":"790"}],"user_id":"16199"},{"publication":"Physical Review Research","type":"journal_article","status":"public","_id":"29745","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"35"},{"_id":"790"}],"user_id":"16199","keyword":["General Engineering"],"article_number":"023071","language":[{"iso":"eng"}],"publication_identifier":{"issn":["2643-1564"]},"publication_status":"published","issue":"2","year":"2020","intvolume":" 2","citation":{"ama":"Biktagirov T, Gerstmann U. Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research. 2020;2(2). doi:10.1103/physrevresearch.2.023071","chicago":"Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research 2, no. 2 (2020). https://doi.org/10.1103/physrevresearch.2.023071.","ieee":"T. Biktagirov and U. Gerstmann, “Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids,” Physical Review Research, vol. 2, no. 2, Art. no. 023071, 2020, doi: 10.1103/physrevresearch.2.023071.","mla":"Biktagirov, Timur, and Uwe Gerstmann. “Spin-Orbit Driven Electrical Manipulation of the Zero-Field Splitting in High-Spin Centers in Solids.” Physical Review Research, vol. 2, no. 2, 023071, American Physical Society (APS), 2020, doi:10.1103/physrevresearch.2.023071.","short":"T. Biktagirov, U. Gerstmann, Physical Review Research 2 (2020).","bibtex":"@article{Biktagirov_Gerstmann_2020, title={Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids}, volume={2}, DOI={10.1103/physrevresearch.2.023071}, number={2023071}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Biktagirov, Timur and Gerstmann, Uwe}, year={2020} }","apa":"Biktagirov, T., & Gerstmann, U. (2020). Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids. Physical Review Research, 2(2), Article 023071. https://doi.org/10.1103/physrevresearch.2.023071"},"date_updated":"2023-04-20T16:09:49Z","publisher":"American Physical Society (APS)","volume":2,"date_created":"2022-02-03T15:19:32Z","author":[{"id":"65612","full_name":"Biktagirov, Timur","last_name":"Biktagirov","first_name":"Timur"},{"first_name":"Uwe","id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"}],"title":"Spin-orbit driven electrical manipulation of the zero-field splitting in high-spin centers in solids","doi":"10.1103/physrevresearch.2.023071"},{"date_created":"2020-09-09T09:16:17Z","author":[{"id":"78800","full_name":"Badalov, Sabuhi","last_name":"Badalov","orcid":"0000-0002-8481-4161","first_name":"Sabuhi"},{"first_name":"René","last_name":"Wilhelm","full_name":"Wilhelm, René"},{"orcid":"0000-0002-2717-5076","last_name":"Schmidt","id":"468","full_name":"Schmidt, Wolf Gero","first_name":"Wolf Gero"}],"publisher":"Willey","date_updated":"2023-04-21T09:47:30Z","oa":"1","doi":"10.1002/jcc.26363","main_file_link":[{"open_access":"1","url":"https://onlinelibrary.wiley.com/doi/10.1002/jcc.26363"}],"title":"Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory","related_material":{"link":[{"relation":"supplementary_material","url":"https://onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fjcc.26363&file=jcc26363-sup-0002-Supinfo.pdf"}]},"publication_identifier":{"issn":["0192-8651","1096-987X"]},"publication_status":"published","page":"1921-1930","citation":{"apa":"Badalov, S., Wilhelm, R., & Schmidt, W. G. (2020). Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. Journal of Computational Chemistry, 1921–1930. https://doi.org/10.1002/jcc.26363","bibtex":"@article{Badalov_Wilhelm_Schmidt_2020, title={Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory}, DOI={10.1002/jcc.26363}, journal={Journal of Computational Chemistry}, publisher={Willey}, author={Badalov, Sabuhi and Wilhelm, René and Schmidt, Wolf Gero}, year={2020}, pages={1921–1930} }","mla":"Badalov, Sabuhi, et al. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” Journal of Computational Chemistry, Willey, 2020, pp. 1921–30, doi:10.1002/jcc.26363.","short":"S. Badalov, R. Wilhelm, W.G. Schmidt, Journal of Computational Chemistry (2020) 1921–1930.","ama":"Badalov S, Wilhelm R, Schmidt WG. Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory. Journal of Computational Chemistry. Published online 2020:1921-1930. doi:10.1002/jcc.26363","chicago":"Badalov, Sabuhi, René Wilhelm, and Wolf Gero Schmidt. “Photocatalytic Properties of            Graphene‐supported            Titania Clusters from            Density‐functional            Theory.” Journal of Computational Chemistry, 2020, 1921–30. https://doi.org/10.1002/jcc.26363.","ieee":"S. Badalov, R. Wilhelm, and W. G. Schmidt, “Photocatalytic properties of            graphene‐supported            titania clusters from            density‐functional            theory,” Journal of Computational Chemistry, pp. 1921–1930, 2020, doi: 10.1002/jcc.26363."},"year":"2020","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"230"},{"_id":"35"}],"user_id":"16199","_id":"19189","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"language":[{"iso":"eng"}],"article_type":"original","publication":"Journal of Computational Chemistry","type":"journal_article","status":"public","abstract":[{"lang":"eng","text":"Density-functional theory calculations of (TiO2)n clusters (n = 1–5) in the gas phase and adsorbed on pristine graphene as well as graphene quantum dots are presented. The cluster adsorption is found to be dominated by van der Waals forces. The electronic structure and in particular the excitation energies of the bare clusters and the TiO2/graphene composites are found to vary largely in dependence on the size of the respective constituents. This holds in particular for the energy and the spatial localization of the highest occupied and lowest unoccupied molecular orbitals. In addition to a substantial gap narrowing, a pronounced separation of photoexcited electrons and holes is predicted in some instances. This is expected to prolong the lifetime of photoexcited carriers. Altogether, TiO2/graphene composites are predicted to be promising photocatalysts with improved electronic and photocatalytic properties compared to bulk TiO2."}]},{"page":"112780S","intvolume":" 11278","citation":{"mla":"Hannes, Wolf-Rüdiger, and Torsten Meier. “K.p-Based Multiband Simulations of Non-Degenerate Two-Photon Absorption in Bulk GaAs.” Ultrafast Phenomena and Nanophotonics XXIV, edited by Markus Betz and Abdulhakem Y. Elezzabi, vol. 11278, 2020, p. 112780S, doi:10.1117/12.2545924.","bibtex":"@inproceedings{Hannes_Meier_2020, series={SPIE Proceedings}, title={k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs}, volume={11278}, DOI={10.1117/12.2545924}, booktitle={Ultrafast Phenomena and Nanophotonics XXIV}, author={Hannes, Wolf-Rüdiger and Meier, Torsten}, editor={Betz, Markus and Elezzabi, Abdulhakem Y.}, year={2020}, pages={112780S}, collection={SPIE Proceedings} }","short":"W.-R. Hannes, T. Meier, in: M. Betz, A.Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XXIV, 2020, p. 112780S.","apa":"Hannes, W.-R., & Meier, T. (2020). k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs. In M. Betz & A. Y. Elezzabi (Eds.), Ultrafast Phenomena and Nanophotonics XXIV (Vol. 11278, p. 112780S). https://doi.org/10.1117/12.2545924","ieee":"W.-R. Hannes and T. Meier, “k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs,” in Ultrafast Phenomena and Nanophotonics XXIV, 2020, vol. 11278, p. 112780S, doi: 10.1117/12.2545924.","chicago":"Hannes, Wolf-Rüdiger, and Torsten Meier. “K.p-Based Multiband Simulations of Non-Degenerate Two-Photon Absorption in Bulk GaAs.” In Ultrafast Phenomena and Nanophotonics XXIV, edited by Markus Betz and Abdulhakem Y. Elezzabi, 11278:112780S. SPIE Proceedings, 2020. https://doi.org/10.1117/12.2545924.","ama":"Hannes W-R, Meier T. k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs. In: Betz M, Elezzabi AY, eds. Ultrafast Phenomena and Nanophotonics XXIV. Vol 11278. SPIE Proceedings. ; 2020:112780S. doi:10.1117/12.2545924"},"year":"2020","publication_identifier":{"isbn":["9781510633193","9781510633209"]},"publication_status":"published","doi":"10.1117/12.2545924","title":"k.p-based multiband simulations of non-degenerate two-photon absorption in bulk GaAs","volume":11278,"date_created":"2020-12-16T14:23:16Z","author":[{"id":"66789","full_name":"Hannes, Wolf-Rüdiger","orcid":"https://orcid.org/0000-0003-1210-4838","last_name":"Hannes","first_name":"Wolf-Rüdiger"},{"id":"344","full_name":"Meier, Torsten","orcid":"0000-0001-8864-2072","last_name":"Meier","first_name":"Torsten"}],"date_updated":"2023-04-21T11:22:44Z","status":"public","editor":[{"last_name":"Betz","full_name":"Betz, Markus","first_name":"Markus"},{"first_name":"Abdulhakem Y.","full_name":"Elezzabi, Abdulhakem Y.","last_name":"Elezzabi"}],"publication":"Ultrafast Phenomena and Nanophotonics XXIV","type":"conference","language":[{"iso":"eng"}],"department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"230"},{"_id":"429"},{"_id":"35"}],"user_id":"16199","series_title":"SPIE Proceedings","_id":"20770","project":[{"_id":"52","name":"Computing Resources Provided by the Paderborn Center for Parallel Computing"},{"_id":"53","name":"TRR 142"},{"name":"TRR 142 - Project Area A","_id":"54"},{"_id":"64","name":"TRR 142 - Subproject A7"},{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}]},{"status":"public","publication":"Phys. 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Materials}, publisher={American Physical Society}, author={Bocchini, Adriana and Eigner, Christof and Silberhorn, Christine and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2020}, pages={124402} }","short":"A. Bocchini, C. Eigner, C. Silberhorn, W.G. Schmidt, U. Gerstmann, Phys. Rev. Materials 4 (2020) 124402.","apa":"Bocchini, A., Eigner, C., Silberhorn, C., Schmidt, W. G., & Gerstmann, U. (2020). Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. Phys. Rev. Materials, 4, 124402. https://doi.org/10.1103/PhysRevMaterials.4.124402","ama":"Bocchini A, Eigner C, Silberhorn C, Schmidt WG, Gerstmann U. Understanding gray track formation in KTP: Ti^3+ centers studied from first principles. 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