[{"article_number":"5109","language":[{"iso":"eng"}],"doi":"10.3390/molecules28135109","title":"Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V Alloy","year":"2023","author":[{"full_name":"Duderija, Belma","first_name":"Belma","last_name":"Duderija"},{"first_name":"Alejandro","last_name":"González-Orive","full_name":"González-Orive, Alejandro"},{"full_name":"Ebbert, Christoph","last_name":"Ebbert","first_name":"Christoph"},{"first_name":"Vanessa","last_name":"Neßlinger","full_name":"Neßlinger, Vanessa"},{"full_name":"Keller, Adrian","last_name":"Keller","first_name":"Adrian"},{"first_name":"Guido","last_name":"Grundmeier","full_name":"Grundmeier, Guido"}],"publication_identifier":{"issn":["1420-3049"]},"date_updated":"2024-02-06T12:33:55Z","publication_status":"published","intvolume":" 28","date_created":"2023-07-12T07:55:40Z","type":"journal_article","keyword":["Chemistry (miscellaneous)","Analytical Chemistry","Organic Chemistry","Physical and Theoretical Chemistry","Molecular Medicine","Drug Discovery","Pharmaceutical Science"],"department":[{"_id":"321"},{"_id":"302"}],"issue":"13","publication":"Molecules","abstract":[{"text":"This article presents the potential-dependent adsorption of two proteins, bovine serum albumin (BSA) and lysozyme (LYZ), on Ti6Al4V alloy at pH 7.4 and 37 °C. The adsorption process was studied on an electropolished alloy under cathodic and anodic overpotentials, compared to the open circuit potential (OCP). To analyze the adsorption process, various complementary interface analytical techniques were employed, including PM-IRRAS (polarization-modulation infrared reflection-absorption spectroscopy), AFM (atomic force microscopy), XPS (X-ray photoelectron spectroscopy), and E-QCM (electrochemical quartz crystal microbalance) measurements. The polarization experiments were conducted within a potential range where charging of the electric double layer dominates, and Faradaic currents can be disregarded. The findings highlight the significant influence of the interfacial charge distribution on the adsorption of BSA and LYZ onto the alloy surface. Furthermore, electrochemical analysis of the protein layers formed under applied overpotentials demonstrated improved corrosion protection properties. These studies provide valuable insights into protein adsorption on titanium alloys under physiological conditions, characterized by varying potentials of the passive alloy.","lang":"eng"}],"publisher":"MDPI AG","_id":"46023","user_id":"54863","volume":28,"status":"public","citation":{"ieee":"B. Duderija, A. González-Orive, C. Ebbert, V. Neßlinger, A. Keller, and G. Grundmeier, “Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V Alloy,” Molecules, vol. 28, no. 13, Art. no. 5109, 2023, doi: 10.3390/molecules28135109.","apa":"Duderija, B., González-Orive, A., Ebbert, C., Neßlinger, V., Keller, A., & Grundmeier, G. (2023). Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V Alloy. Molecules, 28(13), Article 5109. https://doi.org/10.3390/molecules28135109","short":"B. Duderija, A. González-Orive, C. Ebbert, V. Neßlinger, A. Keller, G. Grundmeier, Molecules 28 (2023).","chicago":"Duderija, Belma, Alejandro González-Orive, Christoph Ebbert, Vanessa Neßlinger, Adrian Keller, and Guido Grundmeier. “Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V Alloy.” Molecules 28, no. 13 (2023). https://doi.org/10.3390/molecules28135109.","mla":"Duderija, Belma, et al. “Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V Alloy.” Molecules, vol. 28, no. 13, 5109, MDPI AG, 2023, doi:10.3390/molecules28135109.","bibtex":"@article{Duderija_González-Orive_Ebbert_Neßlinger_Keller_Grundmeier_2023, title={Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V Alloy}, volume={28}, DOI={10.3390/molecules28135109}, number={135109}, journal={Molecules}, publisher={MDPI AG}, author={Duderija, Belma and González-Orive, Alejandro and Ebbert, Christoph and Neßlinger, Vanessa and Keller, Adrian and Grundmeier, Guido}, year={2023} }","ama":"Duderija B, González-Orive A, Ebbert C, Neßlinger V, Keller A, Grundmeier G. Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V Alloy. Molecules. 2023;28(13). doi:10.3390/molecules28135109"}},{"article_number":"100181","language":[{"iso":"eng"}],"doi":"10.1016/j.jajp.2023.100181","year":"2023","title":"Electropolymerization of acrylic acid on steel for enhanced joining by plastic deformation","publication_identifier":{"issn":["2666-3309"]},"author":[{"first_name":"B.","last_name":"Duderija","full_name":"Duderija, B."},{"last_name":"Sahin","first_name":"F.","full_name":"Sahin, F."},{"first_name":"D.","last_name":"Meinderink","full_name":"Meinderink, D."},{"first_name":"J.C.","last_name":"Calderón-Gómez","full_name":"Calderón-Gómez, J.C."},{"full_name":"Schmidt, H.C.","first_name":"H.C.","last_name":"Schmidt"},{"last_name":"Homberg","first_name":"W.","full_name":"Homberg, W."},{"first_name":"G.","last_name":"Grundmeier","full_name":"Grundmeier, G."},{"first_name":"A.","last_name":"González-Orive","full_name":"González-Orive, A."}],"publication_status":"published","date_updated":"2024-02-06T12:32:37Z","intvolume":" 9","date_created":"2024-02-06T12:29:53Z","keyword":["Mechanical Engineering","Mechanics of Materials","Engineering (miscellaneous)","Chemical Engineering (miscellaneous)"],"type":"journal_article","department":[{"_id":"321"},{"_id":"302"}],"publication":"Journal of Advanced Joining Processes","publisher":"Elsevier BV","_id":"51167","user_id":"54863","volume":9,"status":"public","citation":{"bibtex":"@article{Duderija_Sahin_Meinderink_Calderón-Gómez_Schmidt_Homberg_Grundmeier_González-Orive_2023, title={Electropolymerization of acrylic acid on steel for enhanced joining by plastic deformation}, volume={9}, DOI={10.1016/j.jajp.2023.100181}, number={100181}, journal={Journal of Advanced Joining Processes}, publisher={Elsevier BV}, author={Duderija, B. and Sahin, F. and Meinderink, D. and Calderón-Gómez, J.C. and Schmidt, H.C. and Homberg, W. and Grundmeier, G. and González-Orive, A.}, year={2023} }","ama":"Duderija B, Sahin F, Meinderink D, et al. Electropolymerization of acrylic acid on steel for enhanced joining by plastic deformation. Journal of Advanced Joining Processes. 2023;9. doi:10.1016/j.jajp.2023.100181","mla":"Duderija, B., et al. “Electropolymerization of Acrylic Acid on Steel for Enhanced Joining by Plastic Deformation.” Journal of Advanced Joining Processes, vol. 9, 100181, Elsevier BV, 2023, doi:10.1016/j.jajp.2023.100181.","short":"B. Duderija, F. Sahin, D. Meinderink, J.C. Calderón-Gómez, H.C. Schmidt, W. Homberg, G. Grundmeier, A. González-Orive, Journal of Advanced Joining Processes 9 (2023).","chicago":"Duderija, B., F. Sahin, D. Meinderink, J.C. Calderón-Gómez, H.C. Schmidt, W. Homberg, G. Grundmeier, and A. González-Orive. “Electropolymerization of Acrylic Acid on Steel for Enhanced Joining by Plastic Deformation.” Journal of Advanced Joining Processes 9 (2023). https://doi.org/10.1016/j.jajp.2023.100181.","ieee":"B. Duderija et al., “Electropolymerization of acrylic acid on steel for enhanced joining by plastic deformation,” Journal of Advanced Joining Processes, vol. 9, Art. no. 100181, 2023, doi: 10.1016/j.jajp.2023.100181.","apa":"Duderija, B., Sahin, F., Meinderink, D., Calderón-Gómez, J. C., Schmidt, H. C., Homberg, W., Grundmeier, G., & González-Orive, A. (2023). Electropolymerization of acrylic acid on steel for enhanced joining by plastic deformation. Journal of Advanced Joining Processes, 9, Article 100181. https://doi.org/10.1016/j.jajp.2023.100181"}},{"publisher":"PBL Media Verlag","_id":"45598","language":[{"iso":"ger"}],"page":"32-33","user_id":"96222","author":[{"id":"21765","full_name":"Meier, Heiko","first_name":"Heiko","last_name":"Meier"},{"full_name":"Sennefelder, Lisa","first_name":"Lisa","last_name":"Sennefelder"}],"year":"2023","status":"public","title":"Gesundheitsmanagement: Gesunde Mitarbeiter - gesunder Betrieb?","date_updated":"2024-02-27T13:02:14Z","publication_status":"published","date_created":"2023-06-13T10:13:23Z","department":[{"_id":"43"},{"_id":"175"}],"type":"journal_article","citation":{"apa":"Meier, H., & Sennefelder, L. (2023). Gesundheitsmanagement: Gesunde Mitarbeiter - gesunder Betrieb? markt&wirtschaft, 6, 32–33.","ieee":"H. Meier and L. Sennefelder, “Gesundheitsmanagement: Gesunde Mitarbeiter - gesunder Betrieb?,” markt&wirtschaft, no. 6, pp. 32–33, 2023.","short":"H. Meier, L. Sennefelder, markt&wirtschaft (2023) 32–33.","chicago":"Meier, Heiko, and Lisa Sennefelder. “Gesundheitsmanagement: Gesunde Mitarbeiter - gesunder Betrieb?” markt&wirtschaft, no. 6 (2023): 32–33.","mla":"Meier, Heiko, and Lisa Sennefelder. “Gesundheitsmanagement: Gesunde Mitarbeiter - gesunder Betrieb?” markt&wirtschaft, no. 6, PBL Media Verlag, 2023, pp. 32–33.","ama":"Meier H, Sennefelder L. Gesundheitsmanagement: Gesunde Mitarbeiter - gesunder Betrieb? markt&wirtschaft. 2023;(6):32-33.","bibtex":"@article{Meier_Sennefelder_2023, title={Gesundheitsmanagement: Gesunde Mitarbeiter - gesunder Betrieb?}, number={6}, journal={markt&wirtschaft}, publisher={PBL Media Verlag}, author={Meier, Heiko and Sennefelder, Lisa}, year={2023}, pages={32–33} }"},"issue":"6","publication":"markt&wirtschaft","popular_science":"1"},{"citation":{"apa":"Sennefelder, L. (2023). Sportliche Angebote zur Förderung von Vertrauen in öffentlichen Verwaltungen. dvs Hochschultag, Bochum.","mla":"Sennefelder, Lisa. Sportliche Angebote zur Förderung von Vertrauen in öffentlichen Verwaltungen. 2023.","ieee":"L. Sennefelder, “Sportliche Angebote zur Förderung von Vertrauen in öffentlichen Verwaltungen,” presented at the dvs Hochschultag, Bochum, 2023.","chicago":"Sennefelder, Lisa. “Sportliche Angebote zur Förderung von Vertrauen in öffentlichen Verwaltungen,” 2023.","short":"L. Sennefelder, in: 2023.","ama":"Sennefelder L. Sportliche Angebote zur Förderung von Vertrauen in öffentlichen Verwaltungen. In: ; 2023.","bibtex":"@inproceedings{Sennefelder_2023, title={Sportliche Angebote zur Förderung von Vertrauen in öffentlichen Verwaltungen}, author={Sennefelder, Lisa}, year={2023} }"},"department":[{"_id":"175"}],"type":"conference","date_created":"2023-09-28T14:35:28Z","date_updated":"2024-02-27T13:15:30Z","conference":{"location":"Bochum","name":"dvs Hochschultag"},"author":[{"full_name":"Sennefelder, Lisa","last_name":"Sennefelder","first_name":"Lisa","id":"23009"}],"title":"Sportliche Angebote zur Förderung von Vertrauen in öffentlichen Verwaltungen","year":"2023","status":"public","user_id":"23009","language":[{"iso":"ger"}],"_id":"47527"},{"type":"journal_article","keyword":["General Physics and Astronomy"],"department":[{"_id":"15"},{"_id":"170"},{"_id":"293"},{"_id":"230"}],"date_created":"2024-02-27T13:57:01Z","publication":"Physical Review Research","issue":"4","doi":"10.1103/physrevresearch.5.043152","article_number":"043152","language":[{"iso":"eng"}],"date_updated":"2024-02-28T12:53:40Z","publication_status":"published","intvolume":" 5","title":"Chirped Bloch-harmonic oscillations in a parametrically forced optical lattice","year":"2023","author":[{"full_name":"Ali, Usman","first_name":"Usman","last_name":"Ali"},{"first_name":"Martin","last_name":"Holthaus","full_name":"Holthaus, Martin"},{"full_name":"Meier, Torsten","last_name":"Meier","first_name":"Torsten","orcid":"0000-0001-8864-2072","id":"344"}],"publication_identifier":{"issn":["2643-1564"]},"citation":{"short":"U. Ali, M. Holthaus, T. Meier, Physical Review Research 5 (2023).","chicago":"Ali, Usman, Martin Holthaus, and Torsten Meier. “Chirped Bloch-Harmonic Oscillations in a Parametrically Forced Optical Lattice.” Physical Review Research 5, no. 4 (2023). https://doi.org/10.1103/physrevresearch.5.043152.","ieee":"U. Ali, M. Holthaus, and T. Meier, “Chirped Bloch-harmonic oscillations in a parametrically forced optical lattice,” Physical Review Research, vol. 5, no. 4, Art. no. 043152, 2023, doi: 10.1103/physrevresearch.5.043152.","apa":"Ali, U., Holthaus, M., & Meier, T. (2023). Chirped Bloch-harmonic oscillations in a parametrically forced optical lattice. Physical Review Research, 5(4), Article 043152. https://doi.org/10.1103/physrevresearch.5.043152","bibtex":"@article{Ali_Holthaus_Meier_2023, title={Chirped Bloch-harmonic oscillations in a parametrically forced optical lattice}, volume={5}, DOI={10.1103/physrevresearch.5.043152}, number={4043152}, journal={Physical Review Research}, publisher={American Physical Society (APS)}, author={Ali, Usman and Holthaus, Martin and Meier, Torsten}, year={2023} }","ama":"Ali U, Holthaus M, Meier T. Chirped Bloch-harmonic oscillations in a parametrically forced optical lattice. Physical Review Research. 2023;5(4). doi:10.1103/physrevresearch.5.043152","mla":"Ali, Usman, et al. “Chirped Bloch-Harmonic Oscillations in a Parametrically Forced Optical Lattice.” Physical Review Research, vol. 5, no. 4, 043152, American Physical Society (APS), 2023, doi:10.1103/physrevresearch.5.043152."},"user_id":"16199","volume":5,"publisher":"American Physical Society (APS)","_id":"52122","status":"public"},{"date_created":"2023-09-04T10:22:27Z","department":[{"_id":"175"}],"type":"review","citation":{"apa":"Sennefelder, L. (2023). Rezension zu: Bette, K.-H. & Kühnle, F.: Flitzer im Sport – Zur Sozialfigur des Störenfrieds. In Sport und Gesellschaft (Vol. 20, Issue 3, pp. 319–323).","ieee":"L. Sennefelder, “Rezension zu: Bette, K.-H. & Kühnle, F.: Flitzer im Sport – Zur Sozialfigur des Störenfrieds,” Sport und Gesellschaft, vol. 20, no. 3. pp. 319–323, 2023.","chicago":"Sennefelder, Lisa. “Rezension zu: Bette, K.-H. & Kühnle, F.: Flitzer im Sport – Zur Sozialfigur des Störenfrieds.” Sport und Gesellschaft, 2023.","short":"L. Sennefelder, Sport und Gesellschaft 20 (2023) 319–323.","mla":"Sennefelder, Lisa. “Rezension zu: Bette, K.-H. & Kühnle, F.: Flitzer im Sport – Zur Sozialfigur des Störenfrieds.” Sport und Gesellschaft, vol. 20, no. 3, 2023, pp. 319–23.","ama":"Sennefelder L. Rezension zu: Bette, K.-H. & Kühnle, F.: Flitzer im Sport – Zur Sozialfigur des Störenfrieds. Sport und Gesellschaft. 2023;20(3):319-323.","bibtex":"@article{Sennefelder_2023, title={Rezension zu: Bette, K.-H. & Kühnle, F.: Flitzer im Sport – Zur Sozialfigur des Störenfrieds}, volume={20}, number={3}, journal={Sport und Gesellschaft}, author={Sennefelder, Lisa}, year={2023}, pages={319–323} }"},"publication":"Sport und Gesellschaft","issue":"3","_id":"46779","language":[{"iso":"ger"}],"page":"319-323 ","volume":20,"user_id":"23009","author":[{"last_name":"Sennefelder","first_name":"Lisa","full_name":"Sennefelder, Lisa","id":"23009"}],"title":"Rezension zu: Bette, K.-H. & Kühnle, F.: Flitzer im Sport – Zur Sozialfigur des Störenfrieds","status":"public","year":"2023","intvolume":" 20","date_updated":"2024-03-05T09:52:57Z"},{"status":"public","page":"15797-15808","publisher":"American Chemical Society (ACS)","_id":"52345","user_id":"48467","volume":62,"citation":{"chicago":"Kitzmann, Winald R., David Hunger, Antti-Pekka M. Reponen, Christoph Förster, Roland Schoch, Matthias Bauer, Sascha Feldmann, Joris van Slageren, and Katja Heinze. “Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby.” Inorganic Chemistry 62, no. 39 (2023): 15797–808. https://doi.org/10.1021/acs.inorgchem.3c02186.","short":"W.R. Kitzmann, D. Hunger, A.-P.M. Reponen, C. Förster, R. Schoch, M. Bauer, S. Feldmann, J. van Slageren, K. Heinze, Inorganic Chemistry 62 (2023) 15797–15808.","apa":"Kitzmann, W. R., Hunger, D., Reponen, A.-P. M., Förster, C., Schoch, R., Bauer, M., Feldmann, S., van Slageren, J., & Heinze, K. (2023). Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby. Inorganic Chemistry, 62(39), 15797–15808. https://doi.org/10.1021/acs.inorgchem.3c02186","ieee":"W. R. Kitzmann et al., “Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby,” Inorganic Chemistry, vol. 62, no. 39, pp. 15797–15808, 2023, doi: 10.1021/acs.inorgchem.3c02186.","ama":"Kitzmann WR, Hunger D, Reponen A-PM, et al. Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby. Inorganic Chemistry. 2023;62(39):15797-15808. doi:10.1021/acs.inorgchem.3c02186","bibtex":"@article{Kitzmann_Hunger_Reponen_Förster_Schoch_Bauer_Feldmann_van Slageren_Heinze_2023, title={Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby}, volume={62}, DOI={10.1021/acs.inorgchem.3c02186}, number={39}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Kitzmann, Winald R. and Hunger, David and Reponen, Antti-Pekka M. and Förster, Christoph and Schoch, Roland and Bauer, Matthias and Feldmann, Sascha and van Slageren, Joris and Heinze, Katja}, year={2023}, pages={15797–15808} }","mla":"Kitzmann, Winald R., et al. “Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby.” Inorganic Chemistry, vol. 62, no. 39, American Chemical Society (ACS), 2023, pp. 15797–808, doi:10.1021/acs.inorgchem.3c02186."},"title":"Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby","year":"2023","publication_identifier":{"issn":["0020-1669","1520-510X"]},"author":[{"first_name":"Winald R.","last_name":"Kitzmann","full_name":"Kitzmann, Winald R."},{"last_name":"Hunger","first_name":"David","full_name":"Hunger, David"},{"first_name":"Antti-Pekka M.","last_name":"Reponen","full_name":"Reponen, Antti-Pekka M."},{"last_name":"Förster","first_name":"Christoph","full_name":"Förster, Christoph"},{"orcid":"0000-0003-2061-7289","first_name":"Roland","last_name":"Schoch","full_name":"Schoch, Roland","id":"48467"},{"id":"47241","first_name":"Matthias","orcid":"0000-0002-9294-6076","last_name":"Bauer","full_name":"Bauer, Matthias"},{"first_name":"Sascha","last_name":"Feldmann","full_name":"Feldmann, Sascha"},{"last_name":"van Slageren","first_name":"Joris","full_name":"van Slageren, Joris"},{"first_name":"Katja","last_name":"Heinze","full_name":"Heinze, Katja"}],"date_updated":"2024-03-07T10:02:58Z","publication_status":"published","intvolume":" 62","article_type":"original","language":[{"iso":"eng"}],"doi":"10.1021/acs.inorgchem.3c02186","issue":"39","publication":"Inorganic Chemistry","abstract":[{"text":"Photoactive chromium(III) complexes saw a conceptual breakthrough with the discovery of the prototypical molecular ruby mer-[Cr(ddpd)2]3+ (ddpd = N,N′-dimethyl-N,N′-dipyridin-2-ylpyridine-2,6-diamine), which shows intense long-lived near-infrared (NIR) phosphorescence from metal-centered spin-flip states. In contrast to the numerous studies on chromium(III) photophysics, only 10 luminescent molybdenum(III) complexes have been reported so far. Here, we present the synthesis and characterization of mer-MoX3(ddpd) (1, X = Cl; 2, X = Br) and cisfac-[Mo(ddpd)2]3+ (cisfac-[3]3+), an isomeric heavy homologue of the prototypical molecular ruby. For cisfac-[3]3+, we found strong zero-field splitting using magnetic susceptibility measurements and electron paramagnetic resonance spectroscopy. Electronic spectra covering the spin-forbidden transitions show that the spin-flip states in mer-1, mer-2, and cisfac-[3]3+ are much lower in energy than those in comparable chromium(III) compounds. While all three complexes show weak spin-flip phosphorescence in NIR-II, the emission of cisfac-[3]3+ peaking at 1550 nm is particularly low in energy. Femtosecond transient absorption spectroscopy reveals a short excited-state lifetime of 1.4 ns, 6 orders of magnitude shorter than that of mer-[Cr(ddpd)2]3+. Using density functional theory and ab initio multireference calculations, we break down the reasons for this disparity and derive principles for the design of future stable photoactive molybdenum(III) complexes.","lang":"eng"}],"date_created":"2024-03-07T09:57:30Z","keyword":["Inorganic Chemistry","Physical and Theoretical Chemistry"],"type":"journal_article","department":[{"_id":"306"}]},{"author":[{"last_name":"Diederich","first_name":"Malte","full_name":"Diederich, Malte"},{"full_name":"Spatz, Verena","last_name":"Spatz","first_name":"Verena"},{"id":"24755","full_name":"Bauer, Anna Brigitte","orcid":"0000-0002-1742-3099","first_name":"Anna Brigitte","last_name":"Bauer"}],"status":"public","title":"Auswirkungen einer Online-Intervention (Mindset, Lerntechniken) auf den Studieneinstieg","year":"2023","date_updated":"2024-03-07T14:03:27Z","publication_status":"published","_id":"52358","language":[{"iso":"ger"}],"main_file_link":[{"url":"https://ojs.dpg-physik.de/index.php/phydid-b/article/view/1333","open_access":"1"}],"user_id":"24755","citation":{"bibtex":"@article{Diederich_Spatz_Bauer_2023, title={Auswirkungen einer Online-Intervention (Mindset, Lerntechniken) auf den Studieneinstieg}, journal={Phydid B, Didaktik der Physik, Beiträge zur DPG-Frühjahrstagung (2022)}, author={Diederich, Malte and Spatz, Verena and Bauer, Anna Brigitte}, year={2023} }","chicago":"Diederich, Malte, Verena Spatz, and Anna Brigitte Bauer. “Auswirkungen einer Online-Intervention (Mindset, Lerntechniken) auf den Studieneinstieg.” Phydid B, Didaktik der Physik, Beiträge zur DPG-Frühjahrstagung (2022), 2023.","short":"M. Diederich, V. Spatz, A.B. Bauer, Phydid B, Didaktik der Physik, Beiträge zur DPG-Frühjahrstagung (2022) (2023).","ama":"Diederich M, Spatz V, Bauer AB. Auswirkungen einer Online-Intervention (Mindset, Lerntechniken) auf den Studieneinstieg. Phydid B, Didaktik der Physik, Beiträge zur DPG-Frühjahrstagung (2022). Published online 2023.","ieee":"M. Diederich, V. Spatz, and A. B. Bauer, “Auswirkungen einer Online-Intervention (Mindset, Lerntechniken) auf den Studieneinstieg,” Phydid B, Didaktik der Physik, Beiträge zur DPG-Frühjahrstagung (2022), 2023.","apa":"Diederich, M., Spatz, V., & Bauer, A. B. (2023). Auswirkungen einer Online-Intervention (Mindset, Lerntechniken) auf den Studieneinstieg. Phydid B, Didaktik der Physik, Beiträge zur DPG-Frühjahrstagung (2022).","mla":"Diederich, Malte, et al. “Auswirkungen einer Online-Intervention (Mindset, Lerntechniken) auf den Studieneinstieg.” Phydid B, Didaktik der Physik, Beiträge zur DPG-Frühjahrstagung (2022), 2023."},"publication":"Phydid B, Didaktik der Physik, Beiträge zur DPG-Frühjahrstagung (2022)","date_created":"2024-03-07T14:03:12Z","oa":"1","department":[{"_id":"299"},{"_id":"651"}],"type":"journal_article"},{"doi":"10.1002/chem.202303380","language":[{"iso":"eng"}],"intvolume":" 30","publication_status":"published","date_updated":"2024-03-13T17:18:17Z","author":[{"first_name":"Felix","last_name":"Krämer","full_name":"Krämer, Felix"},{"last_name":"Paradies","first_name":"Jan","orcid":"0000-0002-3698-668X","full_name":"Paradies, Jan","id":"53339"},{"full_name":"Fernández, Israel","last_name":"Fernández","first_name":"Israel"},{"full_name":"Breher, Frank","first_name":"Frank","last_name":"Breher"}],"publication_identifier":{"issn":["0947-6539","1521-3765"]},"year":"2023","title":"Quo Vadis CO2 Activation: Catalytic Reduction of CO2 to Methanol Using Aluminum and Gallium/Carbon‐based Ambiphiles","department":[{"_id":"2"},{"_id":"389"}],"type":"journal_article","keyword":["General Chemistry","Catalysis","Organic Chemistry"],"date_created":"2024-03-13T17:17:52Z","abstract":[{"lang":"eng","text":"AbstractWe report on so‐called “hidden FLPs” (FLP: frustrated Lewis pair) consisting of a phosphorus ylide featuring a group 13 fragment in the ortho position of a phenyl ring scaffold to form five‐membered ring structures. Although the formation of the Lewis acid/base adducts was observed in the solid state, most of the title compounds readily react with carbon dioxide to provide stable insertion products. Strikingly, 0.3–3.0 mol% of the reported aluminum and gallium/carbon‐based ambiphiles catalyze the reduction of CO2 to methanol with satisfactory high selectivity and yields using pinacol borane as stoichiometric reduction equivalent. Comprehensive computational studies provided valuable mechanistic insights and shed more light on activity differences."}],"issue":"5","publication":"Chemistry – A European Journal","volume":30,"user_id":"53339","publisher":"Wiley","_id":"52542","status":"public","citation":{"apa":"Krämer, F., Paradies, J., Fernández, I., & Breher, F. (2023). Quo Vadis CO2 Activation: Catalytic Reduction of CO2 to Methanol Using Aluminum and Gallium/Carbon‐based Ambiphiles. Chemistry – A European Journal, 30(5). https://doi.org/10.1002/chem.202303380","ieee":"F. Krämer, J. Paradies, I. Fernández, and F. Breher, “Quo Vadis CO2 Activation: Catalytic Reduction of CO2 to Methanol Using Aluminum and Gallium/Carbon‐based Ambiphiles,” Chemistry – A European Journal, vol. 30, no. 5, 2023, doi: 10.1002/chem.202303380.","chicago":"Krämer, Felix, Jan Paradies, Israel Fernández, and Frank Breher. “Quo Vadis CO2 Activation: Catalytic Reduction of CO2 to Methanol Using Aluminum and Gallium/Carbon‐based Ambiphiles.” Chemistry – A European Journal 30, no. 5 (2023). https://doi.org/10.1002/chem.202303380.","short":"F. Krämer, J. Paradies, I. Fernández, F. Breher, Chemistry – A European Journal 30 (2023).","mla":"Krämer, Felix, et al. “Quo Vadis CO2 Activation: Catalytic Reduction of CO2 to Methanol Using Aluminum and Gallium/Carbon‐based Ambiphiles.” Chemistry – A European Journal, vol. 30, no. 5, Wiley, 2023, doi:10.1002/chem.202303380.","ama":"Krämer F, Paradies J, Fernández I, Breher F. Quo Vadis CO2 Activation: Catalytic Reduction of CO2 to Methanol Using Aluminum and Gallium/Carbon‐based Ambiphiles. Chemistry – A European Journal. 2023;30(5). doi:10.1002/chem.202303380","bibtex":"@article{Krämer_Paradies_Fernández_Breher_2023, title={Quo Vadis CO2 Activation: Catalytic Reduction of CO2 to Methanol Using Aluminum and Gallium/Carbon‐based Ambiphiles}, volume={30}, DOI={10.1002/chem.202303380}, number={5}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Krämer, Felix and Paradies, Jan and Fernández, Israel and Breher, Frank}, year={2023} }"}},{"citation":{"ieee":"R. Methling, O. Dückmann, F. Simon, C. Wolf‐Brandstetter, and D. Kuckling, “Antimicrobial Brushes on Titanium via ‘Grafting to’ Using Phosphonic Acid/Pyridinium Containing Block Copolymers,” Macromolecular Materials and Engineering, vol. 308, no. 8, 2023, doi: 10.1002/mame.202200665.","apa":"Methling, R., Dückmann, O., Simon, F., Wolf‐Brandstetter, C., & Kuckling, D. (2023). Antimicrobial Brushes on Titanium via “Grafting to” Using Phosphonic Acid/Pyridinium Containing Block Copolymers. Macromolecular Materials and Engineering, 308(8). https://doi.org/10.1002/mame.202200665","chicago":"Methling, Rafael, Oliver Dückmann, Frank Simon, Cornelia Wolf‐Brandstetter, and Dirk Kuckling. “Antimicrobial Brushes on Titanium via ‘Grafting to’ Using Phosphonic Acid/Pyridinium Containing Block Copolymers.” Macromolecular Materials and Engineering 308, no. 8 (2023). https://doi.org/10.1002/mame.202200665.","short":"R. Methling, O. Dückmann, F. Simon, C. Wolf‐Brandstetter, D. Kuckling, Macromolecular Materials and Engineering 308 (2023).","mla":"Methling, Rafael, et al. “Antimicrobial Brushes on Titanium via ‘Grafting to’ Using Phosphonic Acid/Pyridinium Containing Block Copolymers.” Macromolecular Materials and Engineering, vol. 308, no. 8, Wiley, 2023, doi:10.1002/mame.202200665.","bibtex":"@article{Methling_Dückmann_Simon_Wolf‐Brandstetter_Kuckling_2023, title={Antimicrobial Brushes on Titanium via “Grafting to” Using Phosphonic Acid/Pyridinium Containing Block Copolymers}, volume={308}, DOI={10.1002/mame.202200665}, number={8}, journal={Macromolecular Materials and Engineering}, publisher={Wiley}, author={Methling, Rafael and Dückmann, Oliver and Simon, Frank and Wolf‐Brandstetter, Cornelia and Kuckling, Dirk}, year={2023} }","ama":"Methling R, Dückmann O, Simon F, Wolf‐Brandstetter C, Kuckling D. Antimicrobial Brushes on Titanium via “Grafting to” Using Phosphonic Acid/Pyridinium Containing Block Copolymers. Macromolecular Materials and Engineering. 2023;308(8). doi:10.1002/mame.202200665"},"status":"public","volume":308,"user_id":"94","_id":"53170","publisher":"Wiley","abstract":[{"text":"AbstractCoating medical implants with antibacterial polymers may prevent postoperative infections which are a common issue for conventional titanium implants and can even lead to implant failure. Easily applicable diblock copolymers are presented that form polymer brushes via “grafting to” mechanism on titanium and equip the modified material with antibacterial properties. The polymers carry quaternized pyridinium units to combat bacteria and phosphonic acid groups which allow the linear chains to be anchored to metal surfaces in a convenient coating process. The polymers are synthesized via reversible‐addition‐fragmentation‐chain‐transfer (RAFT) polymerization and postmodifications and are characterized using NMR spectroscopy and SEC. Low grafting densities are a major drawback of the “grafting to” approach compared to “grafting from”. Thus, the number of phosphonic acid groups in the anchor block are varied to investigate and optimize the surface binding. Modified titanium surfaces are examined regarding their composition, wetting behavior, streaming potential, and coating stability. Evaluation of the antimicrobial properties revealed reduced bacterial adhesion and biofilm formation for certain polymers, albeit the cell biocompatibility against human gingival fibroblasts is also impaired. The presented findings show the potential of easy‐to‐apply polymer coatings and aid in designing next‐generation implant surface modifications.","lang":"eng"}],"publication":"Macromolecular Materials and Engineering","issue":"8","department":[{"_id":"163"}],"keyword":["Materials Chemistry","Polymers and Plastics","Organic Chemistry","General Chemical Engineering"],"type":"journal_article","date_created":"2024-04-03T11:08:51Z","intvolume":" 308","article_type":"original","date_updated":"2024-04-03T11:10:05Z","publication_status":"published","author":[{"full_name":"Methling, Rafael","first_name":"Rafael","last_name":"Methling"},{"full_name":"Dückmann, Oliver","last_name":"Dückmann","first_name":"Oliver"},{"full_name":"Simon, Frank","last_name":"Simon","first_name":"Frank"},{"full_name":"Wolf‐Brandstetter, Cornelia","first_name":"Cornelia","last_name":"Wolf‐Brandstetter"},{"id":"287","last_name":"Kuckling","first_name":"Dirk","full_name":"Kuckling, Dirk"}],"publication_identifier":{"issn":["1438-7492","1439-2054"]},"year":"2023","title":"Antimicrobial Brushes on Titanium via “Grafting to” Using Phosphonic Acid/Pyridinium Containing Block Copolymers","doi":"10.1002/mame.202200665","language":[{"iso":"eng"}]},{"abstract":[{"text":"The Knoevenagel reaction is a classic reaction in organic chemistry for the formation of C-C bonds. In this study, various catalytic monomers for Knoevenagel reactions were synthesized and polymerized via photolithography to form polymeric gel dots with a composition of 90% catalyst, 9% gelling agent and 1% crosslinker. Furthermore, these gel dots were inserted into a microfluidic reactor (MFR) and the conversion of the reaction using gel dots as catalysts in the MFR for 8 h at room temperature was studied. The gel dots containing primary amines showed a better conversion of about 83–90% with aliphatic aldehyde and 86–100% with aromatic aldehyde, compared to the tertiary amines (52–59% with aliphatic aldehyde and 77–93% with aromatic aldehydes) which resembles the reactivity of the amines. Moreover, the addition of polar solvent (water) in the reaction mixture and the swelling properties of the gel dots by altering the polymer backbone showed a significant enhancement in the conversion of the reaction, due to the increased accessibility of the catalytic sites in the polymeric network. These results suggested the primary-amine-based catalysts facilitate better conversion compared to tertiary amines and the reaction solvent had a significant influence on organocatalysis to improve the efficiency of MFR.","lang":"eng"}],"issue":"3","publication":"Gels","keyword":["Knoevenagel reaction","organocatalysis","polymeric gel dots","microfluidic reactions","polymeric networks"],"type":"journal_article","department":[{"_id":"163"}],"date_created":"2024-04-03T11:06:26Z","publication_status":"published","date_updated":"2024-04-03T11:07:31Z","article_type":"original","intvolume":" 9","year":"2023","title":"Polymeric Networks Containing Amine Derivatives as Organocatalysts for Knoevenagel Reaction within Continuously Driven Microfluidic Reactors","author":[{"first_name":"Naresh","last_name":"Killi","full_name":"Killi, Naresh"},{"last_name":"Bartenbach","first_name":"Julian","full_name":"Bartenbach, Julian"},{"id":"287","full_name":"Kuckling, Dirk","last_name":"Kuckling","first_name":"Dirk"}],"publication_identifier":{"issn":["2310-2861"]},"doi":"10.3390/gels9030171","article_number":"171","language":[{"iso":"eng"}],"citation":{"chicago":"Killi, Naresh, Julian Bartenbach, and Dirk Kuckling. “Polymeric Networks Containing Amine Derivatives as Organocatalysts for Knoevenagel Reaction within Continuously Driven Microfluidic Reactors.” Gels 9, no. 3 (2023). https://doi.org/10.3390/gels9030171.","short":"N. Killi, J. Bartenbach, D. Kuckling, Gels 9 (2023).","ieee":"N. Killi, J. Bartenbach, and D. Kuckling, “Polymeric Networks Containing Amine Derivatives as Organocatalysts for Knoevenagel Reaction within Continuously Driven Microfluidic Reactors,” Gels, vol. 9, no. 3, Art. no. 171, 2023, doi: 10.3390/gels9030171.","apa":"Killi, N., Bartenbach, J., & Kuckling, D. (2023). Polymeric Networks Containing Amine Derivatives as Organocatalysts for Knoevenagel Reaction within Continuously Driven Microfluidic Reactors. Gels, 9(3), Article 171. https://doi.org/10.3390/gels9030171","bibtex":"@article{Killi_Bartenbach_Kuckling_2023, title={Polymeric Networks Containing Amine Derivatives as Organocatalysts for Knoevenagel Reaction within Continuously Driven Microfluidic Reactors}, volume={9}, DOI={10.3390/gels9030171}, number={3171}, journal={Gels}, publisher={MDPI AG}, author={Killi, Naresh and Bartenbach, Julian and Kuckling, Dirk}, year={2023} }","ama":"Killi N, Bartenbach J, Kuckling D. Polymeric Networks Containing Amine Derivatives as Organocatalysts for Knoevenagel Reaction within Continuously Driven Microfluidic Reactors. Gels. 2023;9(3). doi:10.3390/gels9030171","mla":"Killi, Naresh, et al. “Polymeric Networks Containing Amine Derivatives as Organocatalysts for Knoevenagel Reaction within Continuously Driven Microfluidic Reactors.” Gels, vol. 9, no. 3, 171, MDPI AG, 2023, doi:10.3390/gels9030171."},"status":"public","user_id":"94","volume":9,"_id":"53166","publisher":"MDPI AG"},{"citation":{"bibtex":"@book{Strübbe_2023, title={Investigations of Ni-based methanation catalysts under dynamic conditions via hard X-ray spectroscopy}, DOI={10.17619/UNIPB/1-1752}, publisher={Universitätsbibliothek Paderborn}, author={Strübbe, Sven}, year={2023} }","chicago":"Strübbe, Sven. Investigations of Ni-Based Methanation Catalysts under Dynamic Conditions via Hard X-Ray Spectroscopy. Universitätsbibliothek Paderborn, 2023. https://doi.org/10.17619/UNIPB/1-1752.","short":"S. Strübbe, Investigations of Ni-Based Methanation Catalysts under Dynamic Conditions via Hard X-Ray Spectroscopy, Universitätsbibliothek Paderborn, 2023.","ama":"Strübbe S. Investigations of Ni-Based Methanation Catalysts under Dynamic Conditions via Hard X-Ray Spectroscopy. Universitätsbibliothek Paderborn; 2023. doi:10.17619/UNIPB/1-1752","ieee":"S. Strübbe, Investigations of Ni-based methanation catalysts under dynamic conditions via hard X-ray spectroscopy. Universitätsbibliothek Paderborn, 2023.","apa":"Strübbe, S. (2023). Investigations of Ni-based methanation catalysts under dynamic conditions via hard X-ray spectroscopy. Universitätsbibliothek Paderborn. https://doi.org/10.17619/UNIPB/1-1752","mla":"Strübbe, Sven. Investigations of Ni-Based Methanation Catalysts under Dynamic Conditions via Hard X-Ray Spectroscopy. Universitätsbibliothek Paderborn, 2023, doi:10.17619/UNIPB/1-1752."},"abstract":[{"lang":"eng","text":"Im Rahmen dieser Dissertation wurden Katalysatoren, welche auf der thermischen Zersetzung von metallorganischen Gerüstverbindungen basieren, mittels Röntgenabsorptionsspektroskopie (XAS) und Röntgenemissionsspektroskopie (XES) untersucht. Durch diesen synthetischen Ansatz können hochdisperse Ni-basierte Katalysatoren eingebettet in einer Kohlenstoffmatrix gewonnen werden, welche für die Methanisierung von CO2 Einsatz finden. Diese sollen eine hohe Stabilität gegenüber Wasserstoffausfällen aufweisen, welche bedingt durch Wetterfluktuationen in der Gewinnung von grünem Wasserstoff auftreten. Um ein derartiges System gezielt gestalten zu können, ist ein detailliertes Verständnis zugrundeliegender chemischer Mechanismen und damit einhergehend elektronischer Strukturen der Katalysatorsysteme notwendig. Durch die detaillierte Analyse der Katalysator-Vorstufen mittels XAS konnte gezeigt werden, dass auch unter reduktiven Bedingungen in der thermischen Zersetzung Spuren von Ni(II) vorliegen und keine reine Nifcc-Struktur erreicht werden konnte. Eine detaillierte Auswertung der gleichen Präkatalysatoren mittels XES konnte durch eine neuartige Kombination von HERFD-XANES, theoretischer Berechnungen und VtC-XES einen eindeutigen Beweis für das Vorhandensein der gewünschten Kohlenstoffmatrix sowie Spuren von NiO im Präkatalysator liefern, welche sich vorteilhaft auf die spätere Aktivität im finalen Katalysator auswirken. Abschließend konnte mittels einer in-situ Untersuchung der Temperaturbereich, in dem sich die aktive Katalysatorspezies ausbildet, auf 80 bis 200 C eingegrenzt werden. Schließlich konnte ein eindeutiger Zusammenhang zwischen dem Verlust einer stabilisierenden Kohlenstoffschicht und einem Rückgang der Aktivität belegt werden."},{"text":"This work aimed to establish methods based on X-ray absorption (XAS) and emission spectroscopy (XES) to study Ni-based catalysts obtained by the thermal decomposition of metal-organic framework compounds. Through the chosen synthetic approach, highly dispersed Ni-based catalysts embedded in a carbon matrix were obtained, suitable for the methanation of CO2. These catalysts are targeted to be highly stable against hydrogen dropouts that can occur due to weather fluctuations during the production of green hydrogen using water electrolysis. However, a detailed understanding of the underlying chemical mechanisms and the associated electronic structures of the catalyst systems is necessary to design such a system in a targeted manner. Detailed analysis of the catalyst precursor by XAS showed that although a suitable pre-catalyst can be prepared even under mildly reducing conditions, traces of Ni(II) are still present under reducing conditions during thermal decomposition, and a pure Nifcc structure was not achieved. Detailed XES analysis of the same pre-catalysts, using a novel combination of HERFD-XANES, theoretical calculations, and VtC-XES, provided clear evidence for the presence of the desired carbon matrix, as well as traces of NiO in the pre-catalyst, which has a beneficial effect on the subsequent activity in the final catalyst. Finally, by in-situ investigation, the temperature range in which the active catalyst species is formed could be narrowed down to 80 to 200 C. Furthermore, a clear correlation was proven between the loss of a stabilizing carbon layer and decreased activity.","lang":"eng"}],"date_created":"2024-04-11T14:00:57Z","department":[{"_id":"306"}],"type":"dissertation","author":[{"first_name":"Sven","last_name":"Strübbe","full_name":"Strübbe, Sven"}],"status":"public","year":"2023","title":"Investigations of Ni-based methanation catalysts under dynamic conditions via hard X-ray spectroscopy","date_updated":"2024-04-11T14:05:40Z","publication_status":"published","language":[{"iso":"eng"}],"_id":"53434","publisher":"Universitätsbibliothek Paderborn","page":"198","ddc":["540"],"doi":"10.17619/UNIPB/1-1752","user_id":"76968"},{"publication_identifier":{"issn":["2330-4022","2330-4022"]},"author":[{"first_name":"Bingyi","last_name":"Liu","full_name":"Liu, Bingyi"},{"first_name":"René","last_name":"Geromel","full_name":"Geromel, René"},{"first_name":"Zhaoxian","last_name":"Su","full_name":"Su, Zhaoxian"},{"full_name":"Guo, Kai","first_name":"Kai","last_name":"Guo"},{"full_name":"Wang, Yongtian","last_name":"Wang","first_name":"Yongtian"},{"full_name":"Guo, Zhongyi","last_name":"Guo","first_name":"Zhongyi"},{"full_name":"Huang, Lingling","first_name":"Lingling","last_name":"Huang"},{"first_name":"Thomas","last_name":"Zentgraf","orcid":"0000-0002-8662-1101","full_name":"Zentgraf, Thomas","id":"30525"}],"title":"Nonlinear Dielectric Geometric-Phase Metasurface with Simultaneous Structure and Lattice Symmetry Design","year":"2023","intvolume":" 10","article_type":"original","date_updated":"2024-04-16T06:47:40Z","publication_status":"published","language":[{"iso":"eng"}],"main_file_link":[{"open_access":"1","url":"https://pubs.acs.org/doi/full/10.1021/acsphotonics.3c01163"}],"doi":"10.1021/acsphotonics.3c01163","issue":"12","publication":"ACS Photonics","abstract":[{"lang":"eng","text":"In this work, we utilize thin dielectric meta-atoms placed on a silver substrate to efficiently enhance and manipulate the third-harmonic generation. We theoretically and experimentally reveal that when the structural symmetry of the meta-atom is incompatible with the lattice symmetry of an array, some generalized nonlinear geometric phases appear, which offers new possibilities for harmonic generation control beyond the accessible symmetries governed by the selection rule. The underlying mechanism is attributed to the modified rotation of the effective principal axis of a dense meta-atom array, where the strong coupling among the units gives rise to a generalized linear geometric phase modulation of the pump light. Therefore, nonlinear geometric phases carried by third-harmonic emissions are the natural result of the wave-mixing process among the modes excited at the fundamental frequency. This mechanism further points out a new strategy to predict the nonlinear geometric phases delivered by the nanostructures according to their linear responses. Our design is simple and efficient and offers alternatives for the nonlinear meta-devices that are capable of flexible photon generation and manipulation."}],"date_created":"2023-12-13T14:11:41Z","department":[{"_id":"15"},{"_id":"230"},{"_id":"289"},{"_id":"623"}],"keyword":["Electrical and Electronic Engineering","Atomic and Molecular Physics","and Optics","Biotechnology","Electronic","Optical and Magnetic Materials"],"type":"journal_article","status":"public","funded_apc":"1","_id":"49607","publisher":"American Chemical Society (ACS)","page":"4357-4366","volume":10,"user_id":"30525","citation":{"apa":"Liu, B., Geromel, R., Su, Z., Guo, K., Wang, Y., Guo, Z., Huang, L., & Zentgraf, T. (2023). Nonlinear Dielectric Geometric-Phase Metasurface with Simultaneous Structure and Lattice Symmetry Design. ACS Photonics, 10(12), 4357–4366. https://doi.org/10.1021/acsphotonics.3c01163","ieee":"B. Liu et al., “Nonlinear Dielectric Geometric-Phase Metasurface with Simultaneous Structure and Lattice Symmetry Design,” ACS Photonics, vol. 10, no. 12, pp. 4357–4366, 2023, doi: 10.1021/acsphotonics.3c01163.","short":"B. Liu, R. Geromel, Z. Su, K. Guo, Y. Wang, Z. Guo, L. Huang, T. Zentgraf, ACS Photonics 10 (2023) 4357–4366.","chicago":"Liu, Bingyi, René Geromel, Zhaoxian Su, Kai Guo, Yongtian Wang, Zhongyi Guo, Lingling Huang, and Thomas Zentgraf. “Nonlinear Dielectric Geometric-Phase Metasurface with Simultaneous Structure and Lattice Symmetry Design.” ACS Photonics 10, no. 12 (2023): 4357–66. https://doi.org/10.1021/acsphotonics.3c01163.","mla":"Liu, Bingyi, et al. “Nonlinear Dielectric Geometric-Phase Metasurface with Simultaneous Structure and Lattice Symmetry Design.” ACS Photonics, vol. 10, no. 12, American Chemical Society (ACS), 2023, pp. 4357–66, doi:10.1021/acsphotonics.3c01163.","ama":"Liu B, Geromel R, Su Z, et al. Nonlinear Dielectric Geometric-Phase Metasurface with Simultaneous Structure and Lattice Symmetry Design. ACS Photonics. 2023;10(12):4357-4366. doi:10.1021/acsphotonics.3c01163","bibtex":"@article{Liu_Geromel_Su_Guo_Wang_Guo_Huang_Zentgraf_2023, title={Nonlinear Dielectric Geometric-Phase Metasurface with Simultaneous Structure and Lattice Symmetry Design}, volume={10}, DOI={10.1021/acsphotonics.3c01163}, number={12}, journal={ACS Photonics}, publisher={American Chemical Society (ACS)}, author={Liu, Bingyi and Geromel, René and Su, Zhaoxian and Guo, Kai and Wang, Yongtian and Guo, Zhongyi and Huang, Lingling and Zentgraf, Thomas}, year={2023}, pages={4357–4366} }"},"project":[{"name":"TRR 142 - B09: TRR 142 - Effiziente Erzeugung mit maßgeschneiderter optischer Phaselage der zweiten Harmonischen mittels Quasi-gebundener Zustände in GaAs Metaoberflächen (B09*)","_id":"170","grant_number":"231447078"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"_id":"53","grant_number":"231447078","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"}],"quality_controlled":"1","oa":"1"},{"type":"journal_article","department":[{"_id":"15"}],"date_created":"2024-04-18T10:42:21Z","issue":"3","publication":"Plus Lucis","citation":{"apa":"Weiler, D., Burde , J.-P., Große-Heilmann, R. I., Riese, J., & Schubatzky, T. (2023). Einsatzmöglichkeiten von digitalen Medien im Physikunterricht - eine Übersicht. Plus Lucis, 3, 4–8.","ieee":"D. Weiler, J.-P. Burde , R. I. Große-Heilmann, J. Riese, and T. Schubatzky, “Einsatzmöglichkeiten von digitalen Medien im Physikunterricht - eine Übersicht,” Plus Lucis, no. 3, pp. 4–8, 2023.","short":"D. Weiler, J.-P. Burde , R.I. Große-Heilmann, J. Riese, T. Schubatzky, Plus Lucis (2023) 4–8.","chicago":"Weiler, David, Jan-Philipp Burde , Rike Isabel Große-Heilmann, Josef Riese, and Thomas Schubatzky. “Einsatzmöglichkeiten von digitalen Medien im Physikunterricht - eine Übersicht.” Plus Lucis, no. 3 (2023): 4–8.","mla":"Weiler, David, et al. “Einsatzmöglichkeiten von digitalen Medien im Physikunterricht - eine Übersicht.” Plus Lucis, no. 3, 2023, pp. 4–8.","ama":"Weiler D, Burde J-P, Große-Heilmann RI, Riese J, Schubatzky T. Einsatzmöglichkeiten von digitalen Medien im Physikunterricht - eine Übersicht. Plus Lucis. 2023;(3):4-8.","bibtex":"@article{Weiler_Burde _Große-Heilmann_Riese_Schubatzky_2023, title={Einsatzmöglichkeiten von digitalen Medien im Physikunterricht - eine Übersicht}, number={3}, journal={Plus Lucis}, author={Weiler, David and Burde , Jan-Philipp and Große-Heilmann, Rike Isabel and Riese, Josef and Schubatzky, Thomas}, year={2023}, pages={4–8} }"},"user_id":"429","page":"4 - 8","language":[{"iso":"ger"}],"_id":"53568","publication_status":"published","date_updated":"2024-04-18T10:42:24Z","status":"public","title":"Einsatzmöglichkeiten von digitalen Medien im Physikunterricht - eine Übersicht","year":"2023","author":[{"first_name":"David","last_name":"Weiler","full_name":"Weiler, David"},{"last_name":"Burde ","first_name":"Jan-Philipp","full_name":"Burde , Jan-Philipp"},{"first_name":"Rike Isabel","last_name":"Große-Heilmann","orcid":"0000-0001-8713-3014","full_name":"Große-Heilmann, Rike Isabel","id":"99511"},{"id":"429","first_name":"Josef","last_name":"Riese","orcid":"0000-0003-2927-2619","full_name":"Riese, Josef"},{"full_name":"Schubatzky, Thomas","first_name":"Thomas","last_name":"Schubatzky"}],"publication_identifier":{"issn":["1606-3015"]}},{"citation":{"bibtex":"@article{Ziegler_Bruckner_Nowakowski_Bauer_Probst_Atwi_Buchmeiser_2023, title={Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes}, volume={15}, DOI={10.1002/cctc.202300871}, number={21}, journal={ChemCatChem}, publisher={Wiley}, author={Ziegler, Felix and Bruckner, Johanna R. and Nowakowski, Michał and Bauer, Matthias and Probst, Patrick and Atwi, Boshra and Buchmeiser, Michael R.}, year={2023} }","ama":"Ziegler F, Bruckner JR, Nowakowski M, et al. Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes. ChemCatChem. 2023;15(21). doi:10.1002/cctc.202300871","mla":"Ziegler, Felix, et al. “Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes.” ChemCatChem, vol. 15, no. 21, Wiley, 2023, doi:10.1002/cctc.202300871.","short":"F. Ziegler, J.R. Bruckner, M. Nowakowski, M. Bauer, P. Probst, B. Atwi, M.R. Buchmeiser, ChemCatChem 15 (2023).","chicago":"Ziegler, Felix, Johanna R. Bruckner, Michał Nowakowski, Matthias Bauer, Patrick Probst, Boshra Atwi, and Michael R. Buchmeiser. “Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes.” ChemCatChem 15, no. 21 (2023). https://doi.org/10.1002/cctc.202300871.","ieee":"F. Ziegler et al., “Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes,” ChemCatChem, vol. 15, no. 21, 2023, doi: 10.1002/cctc.202300871.","apa":"Ziegler, F., Bruckner, J. R., Nowakowski, M., Bauer, M., Probst, P., Atwi, B., & Buchmeiser, M. R. (2023). Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes. ChemCatChem, 15(21). https://doi.org/10.1002/cctc.202300871"},"user_id":"48467","volume":15,"_id":"52344","publisher":"Wiley","status":"public","type":"journal_article","keyword":["Inorganic Chemistry","Organic Chemistry","Physical and Theoretical Chemistry","Catalysis"],"department":[{"_id":"306"}],"date_created":"2024-03-07T09:44:33Z","abstract":[{"lang":"eng","text":"Macrocyclization reactions are still challenging due to competing oligomerization, which requires the use of small substrate concentrations. Here, the cationic tungsten imido and tungsten oxo alkylidene N-heterocyclic carbene complexes [[W(N-2,6-Cl2-C6H3)(CHCMe2Ph(OC6F5)(pivalonitrile)(IMes)+ B(ArF)4−] (W1) and [W(O)(CHCMe2Ph(OCMe(CF3)2)(IMes)(CH3CN)+ B(ArF)4−] (W2) (IMes=1,3-dimesitylimidazol-2-ylidene; B(ArF)4−=tetrakis(3,5-bis(trifluoromethyl)phenyl borate) have been immobilized inside the pores of ordered mesoporous silica (OMS) with pore diameters of 3.3 and 6.8 nm, respectively, using a pore-selective immobilization protocol. X-ray absorption spectroscopy of W1@OMS showed that even though the catalyst structure is contracted due to confinement by the mesopores, both the oxidation state and structure of the catalyst stayed intact upon immobilization. Catalytic testing with four differently sized α,ω-dienes revealed a dramatically increased macrocyclization (MC) and Z-selectivity of the supported catalysts compared to the homogenous progenitors, allowing high substrate concentrations of 25 mM. With the supported complexes, a maximum increase in MC-selectivity from 27 to 81 % and in Z-selectivity from 17 to 34 % was achieved. In general, smaller mesopores exhibited a stronger confinement effect. A comparison of the two supported tungsten-based catalysts showed that W1@OMS possesses a higher MC-selectivity, while W2@OMS exhibits a higher Z-selectivity which can be rationalized by the structures of the catalysts."}],"publication":"ChemCatChem","issue":"21","doi":"10.1002/cctc.202300871","language":[{"iso":"eng"}],"date_updated":"2024-05-07T11:41:51Z","publication_status":"published","intvolume":" 15","article_type":"original","year":"2023","title":"Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes","author":[{"first_name":"Felix","last_name":"Ziegler","full_name":"Ziegler, Felix"},{"full_name":"Bruckner, Johanna R.","first_name":"Johanna R.","last_name":"Bruckner"},{"first_name":"Michał","orcid":"0000-0002-3734-7011","last_name":"Nowakowski","full_name":"Nowakowski, Michał","id":"78878"},{"id":"47241","full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","last_name":"Bauer","first_name":"Matthias"},{"full_name":"Probst, Patrick","first_name":"Patrick","last_name":"Probst"},{"full_name":"Atwi, Boshra","last_name":"Atwi","first_name":"Boshra"},{"last_name":"Buchmeiser","first_name":"Michael R.","full_name":"Buchmeiser, Michael R."}],"publication_identifier":{"issn":["1867-3880","1867-3899"]}},{"quality_controlled":"1","citation":{"ama":"Schwind B, Wu X, Tiemann M, Fabritius H-O. Broadband Mie scattering effects by structural features of setae from the Saharan silver ant Cataglyphis bombycina. Journal of the Optical Society of America B. 2023;40(3):B49-B58. doi:10.1364/josab.474899","bibtex":"@article{Schwind_Wu_Tiemann_Fabritius_2023, title={Broadband Mie scattering effects by structural features of setae from the Saharan silver ant Cataglyphis bombycina}, volume={40}, DOI={10.1364/josab.474899}, number={3}, journal={Journal of the Optical Society of America B}, publisher={Optica Publishing Group}, author={Schwind, Bertram and Wu, Xia and Tiemann, Michael and Fabritius, Helge-Otto}, year={2023}, pages={B49–B58} }","mla":"Schwind, Bertram, et al. “Broadband Mie Scattering Effects by Structural Features of Setae from the Saharan Silver Ant Cataglyphis Bombycina.” Journal of the Optical Society of America B, vol. 40, no. 3, Optica Publishing Group, 2023, pp. B49–58, doi:10.1364/josab.474899.","short":"B. Schwind, X. Wu, M. Tiemann, H.-O. Fabritius, Journal of the Optical Society of America B 40 (2023) B49–B58.","chicago":"Schwind, Bertram, Xia Wu, Michael Tiemann, and Helge-Otto Fabritius. “Broadband Mie Scattering Effects by Structural Features of Setae from the Saharan Silver Ant Cataglyphis Bombycina.” Journal of the Optical Society of America B 40, no. 3 (2023): B49–58. https://doi.org/10.1364/josab.474899.","apa":"Schwind, B., Wu, X., Tiemann, M., & Fabritius, H.-O. (2023). Broadband Mie scattering effects by structural features of setae from the Saharan silver ant Cataglyphis bombycina. Journal of the Optical Society of America B, 40(3), B49–B58. https://doi.org/10.1364/josab.474899","ieee":"B. Schwind, X. Wu, M. Tiemann, and H.-O. Fabritius, “Broadband Mie scattering effects by structural features of setae from the Saharan silver ant Cataglyphis bombycina,” Journal of the Optical Society of America B, vol. 40, no. 3, pp. B49–B58, 2023, doi: 10.1364/josab.474899."},"volume":40,"user_id":"23547","_id":"42679","publisher":"Optica Publishing Group","page":"B49 - B58","status":"public","department":[{"_id":"35"},{"_id":"2"},{"_id":"307"},{"_id":"230"}],"type":"journal_article","keyword":["Atomic and Molecular Physics","and Optics","Statistical and Nonlinear Physics"],"date_created":"2023-03-02T17:48:38Z","abstract":[{"text":"The Saharan desert ant Cataglyphis bombycina is densely covered with shiny silver setae (hair-like structures). Their appearance was explained by geometric optics and total internal reflection. The setae also increase the emissivity of the ant, as they form an effective medium. This work provides additional data on microstructural details of the setae that are used to simulate the scattering of an individual seta to explain their influence on the optical properties. This is achieved by characterization of their structure using light microscopy and scanning/transmission electron microscopy. How the microstructural features influence scattering is investigated wave-optically within the limits of finite-difference time-domain simulations from the ultraviolet to the mid-infrared spectral range to elucidate the optical effects beyond ray optics and effective medium theory. The results show that Mie scattering plays an important role in protecting the ant from solar radiation and could be relevant for its thermal tolerance.","lang":"eng"}],"publication":"Journal of the Optical Society of America B","issue":"3","doi":"10.1364/josab.474899","language":[{"iso":"eng"}],"intvolume":" 40","article_type":"original","date_updated":"2024-05-22T14:29:39Z","publication_status":"published","author":[{"last_name":"Schwind","first_name":"Bertram","full_name":"Schwind, Bertram"},{"first_name":"Xia","last_name":"Wu","full_name":"Wu, Xia"},{"id":"23547","orcid":"0000-0003-1711-2722","last_name":"Tiemann","first_name":"Michael","full_name":"Tiemann, Michael"},{"full_name":"Fabritius, Helge-Otto","last_name":"Fabritius","first_name":"Helge-Otto"}],"publication_identifier":{"issn":["0740-3224","1520-8540"]},"title":"Broadband Mie scattering effects by structural features of setae from the Saharan silver ant Cataglyphis bombycina","year":"2023"},{"department":[{"_id":"588"}],"type":"journal_article","keyword":["technology education","teacher professionalisation","Computational Thinking","digitalization","learning robots"],"date_created":"2023-01-25T11:50:07Z","abstract":[{"lang":"eng","text":"The context of the study is the increasing digitalisation of the living environment of primary school students, which is to be introduced into primary schools according to theoretical and educational policy guidelines. In this regard, further teacher\r\ntraining on digital media in classrooms are particularly relevant, on the one hand to promote teachers’ digital-related pedagogical knowledge and content knowledge (DPaCK). On the other hand, studies also reveal positive correlations among teacher training, teaching activities, and students’ learning outcomes. In-service teacher training courses with adaptive support by a trainer in particular have\r\nproven to be effective. Against the background of various research studies on professional development of teachers, a corresponding model of tripartite learning outcomes has been established and serves as a broad theoretical framework. However, the specific relationship between in-service teacher training with adaptive support, DPaCK, and computational thinking of primary school students in the context of the German primary school subject Sachunterricht has not been sufficiently studied. Therefore, the following research questions can be derived: (1) To what extent does training with adaptive support on the topic of learning robots contribute to the development of teachers’ DPaCK? (2) Which effects can be ascertained on the students’ computational thinking in technology-related Sachunterricht? To investigate this relationship, an intervention study in a pre-post design with an experimental group, a control group, and a baseline is appropriate. As results are not yet available at this point, the present paper focuses on the presentation of the theoretical background and empirical approaches."}],"citation":{"ieee":"N. Janicki and C. Tenberge, “Technology education in elementary school using the example of ‘learning robots’ – development and evaluation of an in-service teacher training concept,” Australasian Journal of Technology Education, vol. 9, 2023, doi: https://doi.org/10.15663/ajte.v9.i0.103.","apa":"Janicki, N., & Tenberge, C. (2023). Technology education in elementary school using the example of “learning robots” – development and evaluation of an in-service teacher training concept. Australasian Journal of Technology Education, 9. https://doi.org/10.15663/ajte.v9.i0.103","short":"N. Janicki, C. Tenberge, Australasian Journal of Technology Education 9 (2023).","chicago":"Janicki, Nicole, and Claudia Tenberge. “Technology Education in Elementary School Using the Example of ‘learning Robots’ – Development and Evaluation of an in-Service Teacher Training Concept.” Australasian Journal of Technology Education 9 (2023). https://doi.org/10.15663/ajte.v9.i0.103.","mla":"Janicki, Nicole, and Claudia Tenberge. “Technology Education in Elementary School Using the Example of ‘learning Robots’ – Development and Evaluation of an in-Service Teacher Training Concept.” Australasian Journal of Technology Education, vol. 9, 2023, doi:https://doi.org/10.15663/ajte.v9.i0.103.","bibtex":"@article{Janicki_Tenberge_2023, title={Technology education in elementary school using the example of “learning robots” – development and evaluation of an in-service teacher training concept}, volume={9}, DOI={https://doi.org/10.15663/ajte.v9.i0.103}, journal={Australasian Journal of Technology Education}, author={Janicki, Nicole and Tenberge, Claudia}, year={2023} }","ama":"Janicki N, Tenberge C. Technology education in elementary school using the example of “learning robots” – development and evaluation of an in-service teacher training concept. Australasian Journal of Technology Education. 2023;9. doi:https://doi.org/10.15663/ajte.v9.i0.103"},"publication":"Australasian Journal of Technology Education","volume":9,"doi":"https://doi.org/10.15663/ajte.v9.i0.103","user_id":"50915","_id":"39976","language":[{"iso":"eng"}],"intvolume":" 9","article_type":"original","date_updated":"2024-05-31T09:22:58Z","publication_status":"published","author":[{"id":"50915","first_name":"Nicole","last_name":"Janicki","full_name":"Janicki, Nicole"},{"last_name":"Tenberge","first_name":"Claudia","full_name":"Tenberge, Claudia","id":"67302"}],"status":"public","year":"2023","title":"Technology education in elementary school using the example of 'learning robots' – development and evaluation of an in-service teacher training concept"},{"project":[{"name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen","grant_number":"231447078","_id":"53"}],"citation":{"chicago":"Neufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Rüsing. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals 13, no. 10 (2023). https://doi.org/10.3390/cryst13101423.","short":"S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn, L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023).","ieee":"S. Neufeld et al., “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family,” Crystals, vol. 13, no. 10, Art. no. 1423, 2023, doi: 10.3390/cryst13101423.","apa":"Neufeld, S., Gerstmann, U., Padberg, L., Eigner, C., Berth, G., Silberhorn, C., Eng, L. M., Schmidt, W. G., & Rüsing, M. (2023). Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals, 13(10), Article 1423. https://doi.org/10.3390/cryst13101423","bibtex":"@article{Neufeld_Gerstmann_Padberg_Eigner_Berth_Silberhorn_Eng_Schmidt_Rüsing_2023, title={Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family}, volume={13}, DOI={10.3390/cryst13101423}, number={101423}, journal={Crystals}, publisher={MDPI AG}, author={Neufeld, Sergej and Gerstmann, Uwe and Padberg, Laura and Eigner, Christof and Berth, Gerhard and Silberhorn, Christine and Eng, Lukas M. and Schmidt, Wolf Gero and Rüsing, Michael}, year={2023} }","ama":"Neufeld S, Gerstmann U, Padberg L, et al. Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals. 2023;13(10). doi:10.3390/cryst13101423","mla":"Neufeld, Sergej, et al. “Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family.” Crystals, vol. 13, no. 10, 1423, MDPI AG, 2023, doi:10.3390/cryst13101423."},"status":"public","user_id":"16199","volume":13,"_id":"54852","publisher":"MDPI AG","abstract":[{"lang":"eng","text":"The crystal family of potassium titanyl phosphate (KTiOPO4) is a promising material group for applications in quantum and nonlinear optics. The fabrication of low-loss optical waveguides, as well as high-grade periodically poled ferroelectric domain structures, requires a profound understanding of the material properties and crystal structure. In this regard, Raman spectroscopy offers the possibility to study and visualize domain structures, strain, defects, and the local stoichiometry, which are all factors impacting device performance. However, the accurate interpretation of Raman spectra and their changes with respect to extrinsic and intrinsic defects requires a thorough assignment of the Raman modes to their respective crystal features, which to date is only partly conducted based on phenomenological modelling. To address this issue, we calculated the phonon spectra of potassium titanyl phosphate and the related compounds rubidium titanyl phosphate (RbTiOPO4) and potassium titanyl arsenate (KTiOAsO4) based on density functional theory and compared them with experimental data. Overall, this allows us to assign various spectral features to eigenmodes of lattice substructures with improved detail compared to previous assignments. Nevertheless, the analysis also shows that not all features of the spectra can unambigiously be explained yet. A possible explanation might be that defects or long range fields not included in the modeling play a crucial rule for the resulting Raman spectrum. In conclusion, this work provides an improved foundation into the vibrational properties in the KTiOPO4 material family."}],"publication":"Crystals","issue":"10","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"288"},{"_id":"230"},{"_id":"429"}],"date_created":"2024-06-24T06:15:00Z","date_updated":"2024-06-24T06:30:23Z","publication_status":"published","intvolume":" 13","title":"Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family","year":"2023","publication_identifier":{"issn":["2073-4352"]},"author":[{"last_name":"Neufeld","first_name":"Sergej","full_name":"Neufeld, Sergej"},{"first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Padberg, Laura","last_name":"Padberg","first_name":"Laura","id":"40300"},{"full_name":"Eigner, Christof","first_name":"Christof","orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","id":"13244"},{"id":"53","last_name":"Berth","first_name":"Gerhard","full_name":"Berth, Gerhard"},{"id":"26263","last_name":"Silberhorn","first_name":"Christine","full_name":"Silberhorn, Christine"},{"full_name":"Eng, Lukas M.","last_name":"Eng","first_name":"Lukas M."},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"orcid":"0000-0003-4682-4577","first_name":"Michael","last_name":"Rüsing","full_name":"Rüsing, Michael","id":"22501"}],"doi":"10.3390/cryst13101423","article_number":"1423","language":[{"iso":"eng"}]},{"article_number":"5","language":[{"iso":"eng"}],"doi":"10.3390/cryst14010005","title":"Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles","year":"2023","author":[{"id":"58349","orcid":"0000-0002-2134-3075","last_name":"Bocchini","first_name":"Adriana","full_name":"Bocchini, Adriana"},{"first_name":"Yingjie","last_name":"Xie","full_name":"Xie, Yingjie"},{"full_name":"Schmidt, Wolf Gero","orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","last_name":"Schmidt","id":"468"},{"id":"171","full_name":"Gerstmann, Uwe","first_name":"Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann"}],"publication_identifier":{"issn":["2073-4352"]},"publication_status":"published","date_updated":"2024-06-24T06:30:13Z","intvolume":" 14","date_created":"2024-06-24T06:21:04Z","type":"journal_article","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"230"},{"_id":"429"},{"_id":"27"}],"publication":"Crystals","issue":"1","abstract":[{"lang":"eng","text":"Batteries based on heavier alkali ions are considered promising candidates to substitute for current Li-based technologies. In this theoretical study, we characterize the structural properties of a novel material, i.e., F-doped RbTiOPO4 (RbTiPO4F, RTP:F), and discuss aspects of its electrochemical performance in Rb-ion batteries (RIBs) using density functional theory (DFT). According to our calculations, RTP:F is expected to retain the so-called KTiOPO4 (KTP)-type structure, with lattice parameters of 13.236 Å, 6.616 Å, and 10.945 Å. Due to the doping with F, the crystal features eight extra electrons per unit cell, whereby each of these electrons is trapped by one of the surrounding Ti atoms in the cell. Notably, the ground state of the system corresponds to a ferromagnetic spin configuration (i.e., S=4). The deintercalation of Rb leads to the oxidation of the Ti atoms in the cell (i.e., from Ti3+ to Ti4+) and to reduced magnetic moments. The material promises interesting electrochemical properties for the cathode: rather high average voltages above 2.8 V and modest volume shrinkages below 13% even in the fully deintercalated case are predicted."}],"_id":"54854","publisher":"MDPI AG","user_id":"16199","volume":14,"status":"public","citation":{"mla":"Bocchini, Adriana, et al. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals, vol. 14, no. 1, 5, MDPI AG, 2023, doi:10.3390/cryst14010005.","bibtex":"@article{Bocchini_Xie_Schmidt_Gerstmann_2023, title={Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles}, volume={14}, DOI={10.3390/cryst14010005}, number={15}, journal={Crystals}, publisher={MDPI AG}, author={Bocchini, Adriana and Xie, Yingjie and Schmidt, Wolf Gero and Gerstmann, Uwe}, year={2023} }","ama":"Bocchini A, Xie Y, Schmidt WG, Gerstmann U. Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles. Crystals. 2023;14(1). doi:10.3390/cryst14010005","ieee":"A. Bocchini, Y. Xie, W. G. Schmidt, and U. Gerstmann, “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles,” Crystals, vol. 14, no. 1, Art. no. 5, 2023, doi: 10.3390/cryst14010005.","apa":"Bocchini, A., Xie, Y., Schmidt, W. G., & Gerstmann, U. (2023). Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles. Crystals, 14(1), Article 5. https://doi.org/10.3390/cryst14010005","chicago":"Bocchini, Adriana, Yingjie Xie, Wolf Gero Schmidt, and Uwe Gerstmann. “Structural and Electrochemical Properties of F-Doped RbTiOPO4 (RTP:F) Predicted from First Principles.” Crystals 14, no. 1 (2023). https://doi.org/10.3390/cryst14010005.","short":"A. Bocchini, Y. Xie, W.G. Schmidt, U. Gerstmann, Crystals 14 (2023)."},"project":[{"grant_number":"231447078","_id":"53","name":"TRR 142: TRR 142 - Maßgeschneiderte nichtlineare Photonik: Von grundlegenden Konzepten zu funktionellen Strukturen"},{"name":"TRR 142 - A: TRR 142 - Project Area A","_id":"54"},{"_id":"55","name":"TRR 142 - B: TRR 142 - Project Area B"},{"name":"TRR 142 - A11: TRR 142 - Subproject A11","_id":"166"},{"_id":"168","grant_number":"231447078","name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)"},{"_id":"52","name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing"}]},{"volume":134,"user_id":"16199","_id":"54853","publisher":"AIP Publishing","status":"public","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"citation":{"ama":"Murzakhanov FF, Sadovnikova MA, Mamin GV, et al. 14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study. Journal of Applied Physics. 2023;134(12). doi:10.1063/5.0170099","bibtex":"@article{Murzakhanov_Sadovnikova_Mamin_Nagalyuk_von Bardeleben_Schmidt_Biktagirov_Gerstmann_Soltamov_2023, title={14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study}, volume={134}, DOI={10.1063/5.0170099}, number={12}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Murzakhanov, F. F. and Sadovnikova, M. A. and Mamin, G. V. and Nagalyuk, S. S. and von Bardeleben, H. J. and Schmidt, Wolf Gero and Biktagirov, Timur and Gerstmann, Uwe and Soltamov, V. A.}, year={2023} }","mla":"Murzakhanov, F. F., et al. “14N Hyperfine and Nuclear Interactions of Axial and Basal NV Centers in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” Journal of Applied Physics, vol. 134, no. 12, AIP Publishing, 2023, doi:10.1063/5.0170099.","chicago":"Murzakhanov, F. F., M. A. Sadovnikova, G. V. Mamin, S. S. Nagalyuk, H. J. von Bardeleben, Wolf Gero Schmidt, Timur Biktagirov, Uwe Gerstmann, and V. A. Soltamov. “14N Hyperfine and Nuclear Interactions of Axial and Basal NV Centers in 4H-SiC: A High Frequency (94 GHz) ENDOR Study.” Journal of Applied Physics 134, no. 12 (2023). https://doi.org/10.1063/5.0170099.","short":"F.F. Murzakhanov, M.A. Sadovnikova, G.V. Mamin, S.S. Nagalyuk, H.J. von Bardeleben, W.G. Schmidt, T. Biktagirov, U. Gerstmann, V.A. Soltamov, Journal of Applied Physics 134 (2023).","apa":"Murzakhanov, F. F., Sadovnikova, M. A., Mamin, G. V., Nagalyuk, S. S., von Bardeleben, H. J., Schmidt, W. G., Biktagirov, T., Gerstmann, U., & Soltamov, V. A. (2023). 14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study. Journal of Applied Physics, 134(12). https://doi.org/10.1063/5.0170099","ieee":"F. F. Murzakhanov et al., “14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study,” Journal of Applied Physics, vol. 134, no. 12, 2023, doi: 10.1063/5.0170099."},"doi":"10.1063/5.0170099","language":[{"iso":"eng"}],"intvolume":" 134","publication_status":"published","date_updated":"2024-06-24T06:30:19Z","author":[{"last_name":"Murzakhanov","first_name":"F. F.","full_name":"Murzakhanov, F. F."},{"full_name":"Sadovnikova, M. A.","last_name":"Sadovnikova","first_name":"M. A."},{"full_name":"Mamin, G. V.","last_name":"Mamin","first_name":"G. V."},{"full_name":"Nagalyuk, S. S.","last_name":"Nagalyuk","first_name":"S. S."},{"last_name":"von Bardeleben","first_name":"H. J.","full_name":"von Bardeleben, H. J."},{"id":"468","orcid":"0000-0002-2717-5076","last_name":"Schmidt","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero"},{"full_name":"Biktagirov, Timur","last_name":"Biktagirov","first_name":"Timur","id":"65612"},{"last_name":"Gerstmann","orcid":"0000-0002-4476-223X","first_name":"Uwe","full_name":"Gerstmann, Uwe","id":"171"},{"full_name":"Soltamov, V. A.","last_name":"Soltamov","first_name":"V. A."}],"publication_identifier":{"issn":["0021-8979","1089-7550"]},"year":"2023","title":"14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study","department":[{"_id":"15"},{"_id":"170"},{"_id":"295"},{"_id":"790"},{"_id":"27"},{"_id":"230"}],"type":"journal_article","date_created":"2024-06-24T06:18:17Z","abstract":[{"lang":"eng","text":"The nitrogen-vacancy (NV) centers (NCVSi)− in 4H silicon carbide (SiC) constitute an ensemble of spin S = 1 solid state qubits interacting with the surrounding 14N and 29Si nuclei. As quantum applications based on a polarization transfer from the electron spin to the nuclei require the knowledge of the electron–nuclear interaction parameters, we have used high-frequency (94 GHz) electron–nuclear double resonance spectroscopy combined with first-principles density functional theory to investigate the hyperfine and nuclear quadrupole interactions of the basal and axial NV centers. We observed that the four inequivalent NV configurations (hk, kh, hh, and kk) exhibit different electron–nuclear interaction parameters, suggesting that each NV center may act as a separate optically addressable qubit. Finally, we rationalized the observed differences in terms of distinctions in the local atomic structures of the NV configurations. Thus, our results provide the basic knowledge for an extension of quantum protocols involving the 14N nuclear spin."}],"issue":"12","publication":"Journal of Applied Physics"}]