[{"issue":"10","quality_controlled":"1","year":"2023","date_created":"2023-10-11T09:10:53Z","publisher":"MDPI AG","title":"Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family","publication":"Crystals","abstract":[{"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.","lang":"eng"}],"language":[{"iso":"eng"}],"keyword":["Inorganic Chemistry","Condensed Matter Physics","General Materials Science","General Chemical Engineering"],"publication_status":"published","publication_identifier":{"issn":["2073-4352"]},"citation":{"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} }","short":"S. Neufeld, U. Gerstmann, L. Padberg, C. Eigner, G. Berth, C. Silberhorn, L.M. Eng, W.G. Schmidt, M. Rüsing, Crystals 13 (2023).","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.","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","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","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.","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."},"intvolume":" 13","author":[{"first_name":"Sergej","full_name":"Neufeld, Sergej","last_name":"Neufeld"},{"id":"171","full_name":"Gerstmann, Uwe","orcid":"0000-0002-4476-223X","last_name":"Gerstmann","first_name":"Uwe"},{"last_name":"Padberg","full_name":"Padberg, Laura","id":"40300","first_name":"Laura"},{"orcid":"https://orcid.org/0000-0002-5693-3083","last_name":"Eigner","id":"13244","full_name":"Eigner, Christof","first_name":"Christof"},{"first_name":"Gerhard","id":"53","full_name":"Berth, Gerhard","last_name":"Berth"},{"last_name":"Silberhorn","full_name":"Silberhorn, Christine","id":"26263","first_name":"Christine"},{"first_name":"Lukas M.","last_name":"Eng","full_name":"Eng, Lukas M."},{"first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt","orcid":"0000-0002-2717-5076"},{"full_name":"Rüsing, Michael","id":"22501","last_name":"Rüsing","orcid":"0000-0003-4682-4577","first_name":"Michael"}],"volume":13,"oa":"1","date_updated":"2023-10-11T09:15:58Z","main_file_link":[{"url":"https://doi.org/10.3390/cryst13101423","open_access":"1"}],"doi":"10.3390/cryst13101423","type":"journal_article","status":"public","user_id":"22501","department":[{"_id":"169"}],"project":[{"name":"TRR 142 - B07: TRR 142 - Polaronen-Einfluss auf die optischen Eigenschaften von Lithiumniobat (B07*)","_id":"168","grant_number":"231447078"},{"name":"TRR 142 - B: TRR 142 - Project Area B","_id":"55"},{"name":"PhoQC: PhoQC: Photonisches Quantencomputing","_id":"266","grant_number":"PROFILNRW-2020-067"}],"_id":"47997","funded_apc":"1","article_number":"1423"},{"_id":"48588","user_id":"48864","department":[{"_id":"302"},{"_id":"633"}],"keyword":["General Chemistry","Catalysis","Organic Chemistry"],"language":[{"iso":"eng"}],"type":"journal_article","publication":"Chemistry – A European Journal","abstract":[{"lang":"eng","text":"Bacterial colonization and biofilm formation on abiotic surfaces are initiated by the adhesion of peptides and proteins. Understanding the adhesion of such peptides and proteins at a molecular level thus represents an important step toward controlling and suppressing biofilm formation on technological and medical materials. This study investigates the molecular adhesion of a pilus‐derived peptide that facilitates biofilm formation of Pseudomonas aeruginosa, a multidrug‐resistant opportunistic pathogen frequently encountered in healthcare settings. Single‐molecule force spectroscopy (SMFS) was performed on chemically etched ZnO surfaces to gather insights about peptide adsorption force and its kinetics. Metal‐free click chemistry for the fabrication of peptide‐terminated SMFS cantilevers was performed on amine‐terminated gold cantilevers and verified by X‐ray photoelectron spectroscopy (XPS) and polarization‐modulated infrared reflection absorption spectroscopy (PM‐IRRAS). Atomic force microscopy (AFM) and XPS analyses reveal stable topographies and surface chemistries of the substrates that are not affected by SMFS. Rupture events described by the worm‐like chain model (WLC) up to 600 pN were detected for the non‐polar ZnO(11‐20) surfaces. The dissociation barrier energy at zero force ΔG(0), the transition state distance xb and bound‐unbound dissociation rate at zero force koff(0) for the single crystalline substrate indicate that coordination and hydrogen bonds dominate the peptide/surface interaction."}],"status":"public","date_updated":"2023-11-02T09:26:00Z","publisher":"Wiley","author":[{"last_name":"Prüßner","full_name":"Prüßner, Tim","first_name":"Tim"},{"first_name":"Dennis","orcid":"0000-0002-2755-6514","last_name":"Meinderink","id":"32378","full_name":"Meinderink, Dennis"},{"first_name":"Siqi","full_name":"Zhu, Siqi","last_name":"Zhu"},{"first_name":"Alejandro G.","last_name":"Orive","full_name":"Orive, Alejandro G."},{"first_name":"Charlotte","last_name":"Kielar","full_name":"Kielar, Charlotte"},{"first_name":"Marten","full_name":"Huck, Marten","last_name":"Huck"},{"last_name":"Steinrück","orcid":"0000-0001-6373-0877","full_name":"Steinrück, Hans-Georg","id":"84268","first_name":"Hans-Georg"},{"orcid":"0000-0001-7139-3110","last_name":"Keller","full_name":"Keller, Adrian","id":"48864","first_name":"Adrian"},{"last_name":"Grundmeier","id":"194","full_name":"Grundmeier, Guido","first_name":"Guido"}],"date_created":"2023-11-02T09:23:41Z","title":"Molecular Adhesion of a Pilus‐derived Peptide Involved in Pseudomonas aeruginosa Biofilm Formation on non‐polar ZnO Surfaces","doi":"10.1002/chem.202302464","publication_status":"published","publication_identifier":{"issn":["0947-6539","1521-3765"]},"year":"2023","citation":{"ama":"Prüßner T, Meinderink D, Zhu S, et al. Molecular Adhesion of a Pilus‐derived Peptide Involved in Pseudomonas aeruginosa Biofilm Formation on non‐polar ZnO Surfaces. Chemistry – A European Journal. Published online 2023. doi:10.1002/chem.202302464","ieee":"T. Prüßner et al., “Molecular Adhesion of a Pilus‐derived Peptide Involved in Pseudomonas aeruginosa Biofilm Formation on non‐polar ZnO Surfaces,” Chemistry – A European Journal, 2023, doi: 10.1002/chem.202302464.","chicago":"Prüßner, Tim, Dennis Meinderink, Siqi Zhu, Alejandro G. Orive, Charlotte Kielar, Marten Huck, Hans-Georg Steinrück, Adrian Keller, and Guido Grundmeier. “Molecular Adhesion of a Pilus‐derived Peptide Involved in Pseudomonas Aeruginosa Biofilm Formation on Non‐polar ZnO Surfaces.” Chemistry – A European Journal, 2023. https://doi.org/10.1002/chem.202302464.","mla":"Prüßner, Tim, et al. “Molecular Adhesion of a Pilus‐derived Peptide Involved in Pseudomonas Aeruginosa Biofilm Formation on Non‐polar ZnO Surfaces.” Chemistry – A European Journal, Wiley, 2023, doi:10.1002/chem.202302464.","bibtex":"@article{Prüßner_Meinderink_Zhu_Orive_Kielar_Huck_Steinrück_Keller_Grundmeier_2023, title={Molecular Adhesion of a Pilus‐derived Peptide Involved in Pseudomonas aeruginosa Biofilm Formation on non‐polar ZnO Surfaces}, DOI={10.1002/chem.202302464}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Prüßner, Tim and Meinderink, Dennis and Zhu, Siqi and Orive, Alejandro G. and Kielar, Charlotte and Huck, Marten and Steinrück, Hans-Georg and Keller, Adrian and Grundmeier, Guido}, year={2023} }","short":"T. Prüßner, D. Meinderink, S. Zhu, A.G. Orive, C. Kielar, M. Huck, H.-G. Steinrück, A. Keller, G. Grundmeier, Chemistry – A European Journal (2023).","apa":"Prüßner, T., Meinderink, D., Zhu, S., Orive, A. G., Kielar, C., Huck, M., Steinrück, H.-G., Keller, A., & Grundmeier, G. (2023). Molecular Adhesion of a Pilus‐derived Peptide Involved in Pseudomonas aeruginosa Biofilm Formation on non‐polar ZnO Surfaces. Chemistry – A European Journal. https://doi.org/10.1002/chem.202302464"}},{"type":"journal_article","status":"public","_id":"48639","department":[{"_id":"728"}],"user_id":"98339","article_type":"original","publication_identifier":{"issn":["1463-9076","1463-9084"]},"publication_status":"published","intvolume":" 25","page":"29070-29079","citation":{"chicago":"Kamer, Jerry, Domenik Schleier, Merel Donker, Patrick Hemberger, Andras Bodi, and Jordy Bouwman. “Threshold Photoelectron Spectroscopy and Dissociative Photoionization of Benzonitrile.” Physical Chemistry Chemical Physics 25, no. 42 (2023): 29070–79. https://doi.org/10.1039/d3cp03977c.","ieee":"J. Kamer, D. Schleier, M. Donker, P. Hemberger, A. Bodi, and J. Bouwman, “Threshold photoelectron spectroscopy and dissociative photoionization of benzonitrile,” Physical Chemistry Chemical Physics, vol. 25, no. 42, pp. 29070–29079, 2023, doi: 10.1039/d3cp03977c.","ama":"Kamer J, Schleier D, Donker M, Hemberger P, Bodi A, Bouwman J. Threshold photoelectron spectroscopy and dissociative photoionization of benzonitrile. Physical Chemistry Chemical Physics. 2023;25(42):29070-29079. doi:10.1039/d3cp03977c","apa":"Kamer, J., Schleier, D., Donker, M., Hemberger, P., Bodi, A., & Bouwman, J. (2023). Threshold photoelectron spectroscopy and dissociative photoionization of benzonitrile. Physical Chemistry Chemical Physics, 25(42), 29070–29079. https://doi.org/10.1039/d3cp03977c","mla":"Kamer, Jerry, et al. “Threshold Photoelectron Spectroscopy and Dissociative Photoionization of Benzonitrile.” Physical Chemistry Chemical Physics, vol. 25, no. 42, Royal Society of Chemistry (RSC), 2023, pp. 29070–79, doi:10.1039/d3cp03977c.","short":"J. Kamer, D. Schleier, M. Donker, P. Hemberger, A. Bodi, J. Bouwman, Physical Chemistry Chemical Physics 25 (2023) 29070–29079.","bibtex":"@article{Kamer_Schleier_Donker_Hemberger_Bodi_Bouwman_2023, title={Threshold photoelectron spectroscopy and dissociative photoionization of benzonitrile}, volume={25}, DOI={10.1039/d3cp03977c}, number={42}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Kamer, Jerry and Schleier, Domenik and Donker, Merel and Hemberger, Patrick and Bodi, Andras and Bouwman, Jordy}, year={2023}, pages={29070–29079} }"},"date_updated":"2023-11-13T08:00:52Z","volume":25,"author":[{"full_name":"Kamer, Jerry","last_name":"Kamer","first_name":"Jerry"},{"last_name":"Schleier","full_name":"Schleier, Domenik","id":"98339","first_name":"Domenik"},{"first_name":"Merel","full_name":"Donker, Merel","last_name":"Donker"},{"last_name":"Hemberger","full_name":"Hemberger, Patrick","first_name":"Patrick"},{"full_name":"Bodi, Andras","last_name":"Bodi","first_name":"Andras"},{"last_name":"Bouwman","full_name":"Bouwman, Jordy","first_name":"Jordy"}],"doi":"10.1039/d3cp03977c","publication":"Physical Chemistry Chemical Physics","abstract":[{"lang":"eng","text":"The seven parallel dissociative ionization channels of benzonitrile yield highly stable fragment ions with commensurate abundance, underlining the potential role of the benzonitrile cation as hub species in the interstellar medium."}],"keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"language":[{"iso":"eng"}],"quality_controlled":"1","issue":"42","year":"2023","publisher":"Royal Society of Chemistry (RSC)","date_created":"2023-11-07T07:24:53Z","title":"Threshold photoelectron spectroscopy and dissociative photoionization of benzonitrile"},{"status":"public","type":"journal_article","article_number":"1592","department":[{"_id":"9"},{"_id":"158"}],"user_id":"48411","_id":"49107","intvolume":" 13","citation":{"apa":"Pramanik, S., Milaege, D., Hein, M., Hoyer, K.-P., & Schaper, M. (2023). Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach. Crystals, 13(11), Article 1592. https://doi.org/10.3390/cryst13111592","short":"S. Pramanik, D. Milaege, M. Hein, K.-P. Hoyer, M. Schaper, Crystals 13 (2023).","mla":"Pramanik, Sudipta, et al. “Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach.” Crystals, vol. 13, no. 11, 1592, MDPI AG, 2023, doi:10.3390/cryst13111592.","bibtex":"@article{Pramanik_Milaege_Hein_Hoyer_Schaper_2023, title={Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach}, volume={13}, DOI={10.3390/cryst13111592}, number={111592}, journal={Crystals}, publisher={MDPI AG}, author={Pramanik, Sudipta and Milaege, Dennis and Hein, Maxwell and Hoyer, Kay-Peter and Schaper, Mirko}, year={2023} }","ieee":"S. Pramanik, D. Milaege, M. Hein, K.-P. Hoyer, and M. Schaper, “Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach,” Crystals, vol. 13, no. 11, Art. no. 1592, 2023, doi: 10.3390/cryst13111592.","chicago":"Pramanik, Sudipta, Dennis Milaege, Maxwell Hein, Kay-Peter Hoyer, and Mirko Schaper. “Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach.” Crystals 13, no. 11 (2023). https://doi.org/10.3390/cryst13111592.","ama":"Pramanik S, Milaege D, Hein M, Hoyer K-P, Schaper M. Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach. Crystals. 2023;13(11). doi:10.3390/cryst13111592"},"publication_identifier":{"issn":["2073-4352"]},"publication_status":"published","doi":"10.3390/cryst13111592","volume":13,"author":[{"full_name":"Pramanik, Sudipta","last_name":"Pramanik","first_name":"Sudipta"},{"first_name":"Dennis","last_name":"Milaege","full_name":"Milaege, Dennis"},{"last_name":"Hein","orcid":"0000-0002-3732-2236","id":"52771","full_name":"Hein, Maxwell","first_name":"Maxwell"},{"first_name":"Kay-Peter","last_name":"Hoyer","full_name":"Hoyer, Kay-Peter","id":"48411"},{"full_name":"Schaper, Mirko","id":"43720","last_name":"Schaper","first_name":"Mirko"}],"date_updated":"2023-11-21T15:30:57Z","abstract":[{"lang":"eng","text":"The effect of plaque deposition (atherosclerosis) on blood flow behaviour is investigated via computational fluid dynamics and structural mechanics simulations. To mitigate the narrowing of coronary artery atherosclerosis (stenosis), the computational modelling of auxetic and non-auxetic stents was performed in this study to minimise or even avoid these deposition agents in the future. Computational modelling was performed in unrestricted (open) conditions and restricted (in an artery) conditions. Finally, stent designs were produced by additive manufacturing, and mechanical testing of the stents was undertaken. Auxetic stent 1 and auxetic stent 2 exhibit very little foreshortening and radial recoil in unrestricted deployment conditions compared to non-auxetic stent 3. However, stent 2 shows structural instability (strut failure) during unrestricted deployment conditions. For the restricted deployment condition, stent 1 shows a higher radial recoil compared to stent 3. In the tensile test simulations, short elongation for stent 1 due to strut failure is demonstrated, whereas no structural instability is noticed for stent 2 and stent 3 until 0.5 (mm/mm) strain. The as-built samples show a significant thickening of the struts of the stents resulting in short elongations during tensile testing compared to the simulations (stent 2 and stent 3). A modelling framework for the stent deployment system that enables the selection of appropriate stent designs before in vivo testing is required. This leads to the acceleration of the development process and a reduction in time, resulting in less material wastage. The modelling framework shall be useful for doctors designing patient-specific stents."}],"publication":"Crystals","language":[{"iso":"eng"}],"keyword":["Inorganic Chemistry","Condensed Matter Physics","General Materials Science","General Chemical Engineering"],"year":"2023","issue":"11","quality_controlled":"1","title":"Additive Manufacturing and Mechanical Properties of Auxetic and Non-Auxetic Ti24Nb4Zr8Sn Biomedical Stents: A Combined Experimental and Computational Modelling Approach","date_created":"2023-11-21T15:29:49Z","publisher":"MDPI AG"},{"publication_identifier":{"issn":["1932-7447","1932-7455"]},"publication_status":"published","issue":"47","year":"2023","page":"23099–23108","intvolume":" 127","citation":{"ama":"Moffitt SL, Cao C, Van Hest MFAM, Schelhas LT, Steinrück H-G, Toney MF. Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing. The Journal of Physical Chemistry C. 2023;127(47):23099–23108. doi:10.1021/acs.jpcc.3c06410","ieee":"S. L. Moffitt, C. Cao, M. F. A. M. Van Hest, L. T. Schelhas, H.-G. Steinrück, and M. F. Toney, “Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing,” The Journal of Physical Chemistry C, vol. 127, no. 47, pp. 23099–23108, 2023, doi: 10.1021/acs.jpcc.3c06410.","chicago":"Moffitt, Stephanie L., Chuntian Cao, Maikel F. A. M. Van Hest, Laura T. Schelhas, Hans-Georg Steinrück, and Michael F. Toney. “Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing.” The Journal of Physical Chemistry C 127, no. 47 (2023): 23099–23108. https://doi.org/10.1021/acs.jpcc.3c06410.","mla":"Moffitt, Stephanie L., et al. “Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing.” The Journal of Physical Chemistry C, vol. 127, no. 47, American Chemical Society (ACS), 2023, pp. 23099–23108, doi:10.1021/acs.jpcc.3c06410.","bibtex":"@article{Moffitt_Cao_Van Hest_Schelhas_Steinrück_Toney_2023, title={Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing}, volume={127}, DOI={10.1021/acs.jpcc.3c06410}, number={47}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Moffitt, Stephanie L. and Cao, Chuntian and Van Hest, Maikel F. A. M. and Schelhas, Laura T. and Steinrück, Hans-Georg and Toney, Michael F.}, year={2023}, pages={23099–23108} }","short":"S.L. Moffitt, C. Cao, M.F.A.M. Van Hest, L.T. Schelhas, H.-G. Steinrück, M.F. Toney, The Journal of Physical Chemistry C 127 (2023) 23099–23108.","apa":"Moffitt, S. L., Cao, C., Van Hest, M. F. A. M., Schelhas, L. T., Steinrück, H.-G., & Toney, M. F. (2023). Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing. The Journal of Physical Chemistry C, 127(47), 23099–23108. https://doi.org/10.1021/acs.jpcc.3c06410"},"publisher":"American Chemical Society (ACS)","date_updated":"2023-11-30T10:09:26Z","volume":127,"author":[{"full_name":"Moffitt, Stephanie L.","last_name":"Moffitt","first_name":"Stephanie L."},{"first_name":"Chuntian","last_name":"Cao","full_name":"Cao, Chuntian"},{"last_name":"Van Hest","full_name":"Van Hest, Maikel F. A. M.","first_name":"Maikel F. A. M."},{"first_name":"Laura T.","full_name":"Schelhas, Laura T.","last_name":"Schelhas"},{"last_name":"Steinrück","orcid":"0000-0001-6373-0877","full_name":"Steinrück, Hans-Georg","id":"84268","first_name":"Hans-Georg"},{"full_name":"Toney, Michael F.","last_name":"Toney","first_name":"Michael F."}],"date_created":"2023-11-30T10:08:46Z","title":"Heterogeneous Structural Evolution of In–Zn–O Thin Films during Annealing","doi":"10.1021/acs.jpcc.3c06410","publication":"The Journal of Physical Chemistry C","type":"journal_article","status":"public","_id":"49356","department":[{"_id":"633"}],"user_id":"84268","keyword":["Surfaces","Coatings and Films","Physical and Theoretical Chemistry","General Energy","Electronic","Optical and Magnetic Materials"],"language":[{"iso":"eng"}]},{"publication_status":"published","publication_identifier":{"issn":["0267-8292","1366-5855"]},"citation":{"ama":"Zhang B, Nguyen L, Martens K, et al. Luminescent DNA-origami nano-rods dispersed in a lyotropic chromonic liquid crystal. Liquid Crystals. 2023;50(7-10):1243-1251. doi:10.1080/02678292.2023.2188494","ieee":"B. Zhang et al., “Luminescent DNA-origami nano-rods dispersed in a lyotropic chromonic liquid crystal,” Liquid Crystals, vol. 50, no. 7–10, pp. 1243–1251, 2023, doi: 10.1080/02678292.2023.2188494.","chicago":"Zhang, Bingru, Linh Nguyen, Kevin Martens, Amelie Heuer-Jungemann, Julian Philipp, Susanne Kempter, Joachim O. Rädler, Tim Liedl, and Heinz-Siegfried Kitzerow. “Luminescent DNA-Origami Nano-Rods Dispersed in a Lyotropic Chromonic Liquid Crystal.” Liquid Crystals 50, no. 7–10 (2023): 1243–51. https://doi.org/10.1080/02678292.2023.2188494.","mla":"Zhang, Bingru, et al. “Luminescent DNA-Origami Nano-Rods Dispersed in a Lyotropic Chromonic Liquid Crystal.” Liquid Crystals, vol. 50, no. 7–10, Informa UK Limited, 2023, pp. 1243–51, doi:10.1080/02678292.2023.2188494.","short":"B. Zhang, L. Nguyen, K. Martens, A. Heuer-Jungemann, J. Philipp, S. Kempter, J.O. Rädler, T. Liedl, H.-S. Kitzerow, Liquid Crystals 50 (2023) 1243–1251.","bibtex":"@article{Zhang_Nguyen_Martens_Heuer-Jungemann_Philipp_Kempter_Rädler_Liedl_Kitzerow_2023, title={Luminescent DNA-origami nano-rods dispersed in a lyotropic chromonic liquid crystal}, volume={50}, DOI={10.1080/02678292.2023.2188494}, number={7–10}, journal={Liquid Crystals}, publisher={Informa UK Limited}, author={Zhang, Bingru and Nguyen, Linh and Martens, Kevin and Heuer-Jungemann, Amelie and Philipp, Julian and Kempter, Susanne and Rädler, Joachim O. and Liedl, Tim and Kitzerow, Heinz-Siegfried}, year={2023}, pages={1243–1251} }","apa":"Zhang, B., Nguyen, L., Martens, K., Heuer-Jungemann, A., Philipp, J., Kempter, S., Rädler, J. O., Liedl, T., & Kitzerow, H.-S. (2023). Luminescent DNA-origami nano-rods dispersed in a lyotropic chromonic liquid crystal. Liquid Crystals, 50(7–10), 1243–1251. https://doi.org/10.1080/02678292.2023.2188494"},"page":"1243-1251","intvolume":" 50","date_updated":"2023-12-13T15:54:31Z","author":[{"first_name":"Bingru","last_name":"Zhang","full_name":"Zhang, Bingru"},{"full_name":"Nguyen, Linh","last_name":"Nguyen","first_name":"Linh"},{"full_name":"Martens, Kevin","last_name":"Martens","first_name":"Kevin"},{"last_name":"Heuer-Jungemann","full_name":"Heuer-Jungemann, Amelie","first_name":"Amelie"},{"last_name":"Philipp","full_name":"Philipp, Julian","first_name":"Julian"},{"full_name":"Kempter, Susanne","last_name":"Kempter","first_name":"Susanne"},{"first_name":"Joachim O.","last_name":"Rädler","full_name":"Rädler, Joachim O."},{"first_name":"Tim","full_name":"Liedl, Tim","last_name":"Liedl"},{"first_name":"Heinz-Siegfried","id":"254","full_name":"Kitzerow, Heinz-Siegfried","last_name":"Kitzerow"}],"volume":50,"doi":"10.1080/02678292.2023.2188494","type":"journal_article","status":"public","_id":"43440","user_id":"254","department":[{"_id":"313"},{"_id":"230"}],"issue":"7-10","year":"2023","publisher":"Informa UK Limited","date_created":"2023-04-08T17:21:30Z","title":"Luminescent DNA-origami nano-rods dispersed in a lyotropic chromonic liquid crystal","publication":"Liquid Crystals","keyword":["Condensed Matter Physics","General Materials Science","General Chemistry"],"language":[{"iso":"eng"}]},{"language":[{"iso":"eng"}],"keyword":["Materials Chemistry","General Chemistry"],"abstract":[{"text":"Dynamics-induced interchain charge transfer in a polymer aggregate in stack configuration can be understood by single-oligomer polaron energy.","lang":"eng"}],"publication":"Journal of Materials Chemistry C","title":"Dynamics-induced charge transfer in semiconducting conjugated polymers","date_created":"2023-12-15T11:49:36Z","publisher":"Royal Society of Chemistry (RSC)","year":"2023","issue":"38","user_id":"67188","_id":"49676","status":"public","type":"journal_article","doi":"10.1039/d3tc02263c","volume":11,"author":[{"first_name":"Fabian","full_name":"Bauch, Fabian","last_name":"Bauch"},{"full_name":"Dong, Chuan-Ding","last_name":"Dong","first_name":"Chuan-Ding"},{"full_name":"Schumacher, Stefan","last_name":"Schumacher","first_name":"Stefan"}],"date_updated":"2023-12-15T11:54:46Z","page":"12992-12998","intvolume":" 11","citation":{"short":"F. Bauch, C.-D. Dong, S. Schumacher, Journal of Materials Chemistry C 11 (2023) 12992–12998.","mla":"Bauch, Fabian, et al. “Dynamics-Induced Charge Transfer in Semiconducting Conjugated Polymers.” Journal of Materials Chemistry C, vol. 11, no. 38, Royal Society of Chemistry (RSC), 2023, pp. 12992–98, doi:10.1039/d3tc02263c.","bibtex":"@article{Bauch_Dong_Schumacher_2023, title={Dynamics-induced charge transfer in semiconducting conjugated polymers}, volume={11}, DOI={10.1039/d3tc02263c}, number={38}, journal={Journal of Materials Chemistry C}, publisher={Royal Society of Chemistry (RSC)}, author={Bauch, Fabian and Dong, Chuan-Ding and Schumacher, Stefan}, year={2023}, pages={12992–12998} }","apa":"Bauch, F., Dong, C.-D., & Schumacher, S. (2023). Dynamics-induced charge transfer in semiconducting conjugated polymers. Journal of Materials Chemistry C, 11(38), 12992–12998. https://doi.org/10.1039/d3tc02263c","ama":"Bauch F, Dong C-D, Schumacher S. Dynamics-induced charge transfer in semiconducting conjugated polymers. Journal of Materials Chemistry C. 2023;11(38):12992-12998. doi:10.1039/d3tc02263c","ieee":"F. Bauch, C.-D. Dong, and S. Schumacher, “Dynamics-induced charge transfer in semiconducting conjugated polymers,” Journal of Materials Chemistry C, vol. 11, no. 38, pp. 12992–12998, 2023, doi: 10.1039/d3tc02263c.","chicago":"Bauch, Fabian, Chuan-Ding Dong, and Stefan Schumacher. “Dynamics-Induced Charge Transfer in Semiconducting Conjugated Polymers.” Journal of Materials Chemistry C 11, no. 38 (2023): 12992–98. https://doi.org/10.1039/d3tc02263c."},"publication_identifier":{"issn":["2050-7526","2050-7534"]},"publication_status":"published"},{"_id":"50150","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"user_id":"67287","keyword":["Inorganic Chemistry","Organic Chemistry","Physical and Theoretical Chemistry","Computer Science Applications","Spectroscopy","Molecular Biology","General Medicine","Catalysis"],"article_number":"7226","language":[{"iso":"eng"}],"publication":"International Journal of Molecular Sciences","type":"journal_article","abstract":[{"lang":"eng","text":"Covalent peptidomimetic protease inhibitors have gained a lot of attention in drug development in recent years. They are designed to covalently bind the catalytically active amino acids through electrophilic groups called warheads. Covalent inhibition has an advantage in terms of pharmacodynamic properties but can also bear toxicity risks due to non-selective off-target protein binding. Therefore, the right combination of a reactive warhead with a well-suited peptidomimetic sequence is of great importance. Herein, the selectivities of well-known warheads combined with peptidomimetic sequences suited for five different proteases were investigated, highlighting the impact of both structure parts (warhead and peptidomimetic sequence) for affinity and selectivity. Molecular docking gave insights into the predicted binding modes of the inhibitors inside the binding pockets of the different enzymes. Moreover, the warheads were investigated by NMR and LC-MS reactivity assays against serine/threonine and cysteine nucleophile models, as well as by quantum mechanics simulations."}],"status":"public","date_updated":"2024-01-05T12:59:32Z","publisher":"MDPI AG","volume":24,"date_created":"2024-01-04T08:24:31Z","author":[{"full_name":"Müller, Patrick","last_name":"Müller","first_name":"Patrick"},{"first_name":"Mergim","last_name":"Meta","full_name":"Meta, Mergim"},{"first_name":"Jan Laurenz","last_name":"Meidner","full_name":"Meidner, Jan Laurenz"},{"first_name":"Marvin","last_name":"Schwickert","full_name":"Schwickert, Marvin"},{"first_name":"Jessica","full_name":"Meyr, Jessica","last_name":"Meyr"},{"full_name":"Schwickert, Kevin","last_name":"Schwickert","first_name":"Kevin"},{"last_name":"Kersten","full_name":"Kersten, Christian","first_name":"Christian"},{"first_name":"Collin","full_name":"Zimmer, Collin","last_name":"Zimmer"},{"first_name":"Stefan Josef","full_name":"Hammerschmidt, Stefan Josef","last_name":"Hammerschmidt"},{"first_name":"Ariane","last_name":"Frey","full_name":"Frey, Ariane"},{"first_name":"Albin","last_name":"Lahu","full_name":"Lahu, Albin"},{"full_name":"de la Hoz-Rodríguez, Sergio","last_name":"de la Hoz-Rodríguez","first_name":"Sergio"},{"first_name":"Laura","full_name":"Agost-Beltrán, Laura","last_name":"Agost-Beltrán"},{"first_name":"Santiago","full_name":"Rodríguez, Santiago","last_name":"Rodríguez"},{"last_name":"Diemer","full_name":"Diemer, Kira","first_name":"Kira"},{"full_name":"Neumann, Wilhelm","last_name":"Neumann","first_name":"Wilhelm"},{"last_name":"Gonzàlez","full_name":"Gonzàlez, Florenci V.","first_name":"Florenci V."},{"first_name":"Bernd","full_name":"Engels, Bernd","last_name":"Engels"},{"last_name":"Schirmeister","full_name":"Schirmeister, Tanja","first_name":"Tanja"}],"title":"Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study","doi":"10.3390/ijms24087226","publication_identifier":{"issn":["1422-0067"]},"publication_status":"published","issue":"8","year":"2023","intvolume":" 24","citation":{"ama":"Müller P, Meta M, Meidner JL, et al. Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study. International Journal of Molecular Sciences. 2023;24(8). doi:10.3390/ijms24087226","chicago":"Müller, Patrick, Mergim Meta, Jan Laurenz Meidner, Marvin Schwickert, Jessica Meyr, Kevin Schwickert, Christian Kersten, et al. “Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study.” International Journal of Molecular Sciences 24, no. 8 (2023). https://doi.org/10.3390/ijms24087226.","ieee":"P. Müller et al., “Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study,” International Journal of Molecular Sciences, vol. 24, no. 8, Art. no. 7226, 2023, doi: 10.3390/ijms24087226.","mla":"Müller, Patrick, et al. “Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study.” International Journal of Molecular Sciences, vol. 24, no. 8, 7226, MDPI AG, 2023, doi:10.3390/ijms24087226.","short":"P. Müller, M. Meta, J.L. Meidner, M. Schwickert, J. Meyr, K. Schwickert, C. Kersten, C. Zimmer, S.J. Hammerschmidt, A. Frey, A. Lahu, S. de la Hoz-Rodríguez, L. Agost-Beltrán, S. Rodríguez, K. Diemer, W. Neumann, F.V. Gonzàlez, B. Engels, T. Schirmeister, International Journal of Molecular Sciences 24 (2023).","bibtex":"@article{Müller_Meta_Meidner_Schwickert_Meyr_Schwickert_Kersten_Zimmer_Hammerschmidt_Frey_et al._2023, title={Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study}, volume={24}, DOI={10.3390/ijms24087226}, number={87226}, journal={International Journal of Molecular Sciences}, publisher={MDPI AG}, author={Müller, Patrick and Meta, Mergim and Meidner, Jan Laurenz and Schwickert, Marvin and Meyr, Jessica and Schwickert, Kevin and Kersten, Christian and Zimmer, Collin and Hammerschmidt, Stefan Josef and Frey, Ariane and et al.}, year={2023} }","apa":"Müller, P., Meta, M., Meidner, J. L., Schwickert, M., Meyr, J., Schwickert, K., Kersten, C., Zimmer, C., Hammerschmidt, S. J., Frey, A., Lahu, A., de la Hoz-Rodríguez, S., Agost-Beltrán, L., Rodríguez, S., Diemer, K., Neumann, W., Gonzàlez, F. V., Engels, B., & Schirmeister, T. (2023). Investigation of the Compatibility between Warheads and Peptidomimetic Sequences of Protease Inhibitors—A Comprehensive Reactivity and Selectivity Study. International Journal of Molecular Sciences, 24(8), Article 7226. https://doi.org/10.3390/ijms24087226"}},{"publication_status":"published","publication_identifier":{"issn":["1420-3049"]},"issue":"13","year":"2023","citation":{"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} }","short":"B. Duderija, A. González-Orive, C. Ebbert, V. Neßlinger, A. Keller, G. Grundmeier, Molecules 28 (2023).","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.","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","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.","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.","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"},"intvolume":" 28","date_updated":"2024-02-06T12:33:55Z","publisher":"MDPI AG","author":[{"first_name":"Belma","last_name":"Duderija","full_name":"Duderija, Belma"},{"first_name":"Alejandro","last_name":"González-Orive","full_name":"González-Orive, Alejandro"},{"last_name":"Ebbert","full_name":"Ebbert, Christoph","first_name":"Christoph"},{"first_name":"Vanessa","full_name":"Neßlinger, Vanessa","last_name":"Neßlinger"},{"first_name":"Adrian","full_name":"Keller, Adrian","last_name":"Keller"},{"last_name":"Grundmeier","full_name":"Grundmeier, Guido","first_name":"Guido"}],"date_created":"2023-07-12T07:55:40Z","volume":28,"title":"Electrode Potential-Dependent Studies of Protein Adsorption on Ti6Al4V Alloy","doi":"10.3390/molecules28135109","type":"journal_article","publication":"Molecules","abstract":[{"lang":"eng","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."}],"status":"public","_id":"46023","user_id":"54863","department":[{"_id":"321"},{"_id":"302"}],"article_number":"5109","keyword":["Chemistry (miscellaneous)","Analytical Chemistry","Organic Chemistry","Physical and Theoretical Chemistry","Molecular Medicine","Drug Discovery","Pharmaceutical Science"],"language":[{"iso":"eng"}]},{"date_updated":"2024-02-07T14:36:09Z","publisher":"Royal Society of Chemistry (RSC)","date_created":"2024-01-31T12:07:22Z","author":[{"orcid":"0009-0008-6279-077X","last_name":"Bauch","full_name":"Bauch, Fabian","id":"61389","first_name":"Fabian"},{"first_name":"Chuan-Ding","id":"67188","full_name":"Dong, Chuan-Ding","last_name":"Dong"},{"id":"27271","full_name":"Schumacher, Stefan","last_name":"Schumacher","orcid":"0000-0003-4042-4951","first_name":"Stefan"}],"volume":11,"title":"Dynamics-induced charge transfer in semiconducting conjugated polymers","doi":"10.1039/d3tc02263c","publication_status":"published","publication_identifier":{"issn":["2050-7526","2050-7534"]},"issue":"38","year":"2023","citation":{"apa":"Bauch, F., Dong, C.-D., & Schumacher, S. (2023). Dynamics-induced charge transfer in semiconducting conjugated polymers. Journal of Materials Chemistry C, 11(38), 12992–12998. https://doi.org/10.1039/d3tc02263c","short":"F. Bauch, C.-D. Dong, S. Schumacher, Journal of Materials Chemistry C 11 (2023) 12992–12998.","bibtex":"@article{Bauch_Dong_Schumacher_2023, title={Dynamics-induced charge transfer in semiconducting conjugated polymers}, volume={11}, DOI={10.1039/d3tc02263c}, number={38}, journal={Journal of Materials Chemistry C}, publisher={Royal Society of Chemistry (RSC)}, author={Bauch, Fabian and Dong, Chuan-Ding and Schumacher, Stefan}, year={2023}, pages={12992–12998} }","mla":"Bauch, Fabian, et al. “Dynamics-Induced Charge Transfer in Semiconducting Conjugated Polymers.” Journal of Materials Chemistry C, vol. 11, no. 38, Royal Society of Chemistry (RSC), 2023, pp. 12992–98, doi:10.1039/d3tc02263c.","ama":"Bauch F, Dong C-D, Schumacher S. Dynamics-induced charge transfer in semiconducting conjugated polymers. Journal of Materials Chemistry C. 2023;11(38):12992-12998. doi:10.1039/d3tc02263c","chicago":"Bauch, Fabian, Chuan-Ding Dong, and Stefan Schumacher. “Dynamics-Induced Charge Transfer in Semiconducting Conjugated Polymers.” Journal of Materials Chemistry C 11, no. 38 (2023): 12992–98. https://doi.org/10.1039/d3tc02263c.","ieee":"F. Bauch, C.-D. Dong, and S. Schumacher, “Dynamics-induced charge transfer in semiconducting conjugated polymers,” Journal of Materials Chemistry C, vol. 11, no. 38, pp. 12992–12998, 2023, doi: 10.1039/d3tc02263c."},"intvolume":" 11","page":"12992-12998","_id":"51093","user_id":"61389","keyword":["Materials Chemistry","General Chemistry"],"language":[{"iso":"eng"}],"type":"journal_article","publication":"Journal of Materials Chemistry C","abstract":[{"lang":"eng","text":"Dynamics-induced interchain charge transfer in a polymer aggregate in stack configuration can be understood by single-oligomer polaron energy."}],"status":"public"},{"_id":"48277","user_id":"45537","department":[{"_id":"9"},{"_id":"367"},{"_id":"321"},{"_id":"219"},{"_id":"624"}],"status":"public","type":"journal_article","main_file_link":[{"url":"https://doi.org/10.1002/masy.202200181","open_access":"1"}],"doi":"10.1002/masy.202200181","conference":{"end_date":"2022-11-26","location":"Bukarest","name":"POLCOM 2022","start_date":"2022-11-13"},"oa":"1","date_updated":"2024-02-23T08:36:42Z","author":[{"id":"20531","full_name":"Moritzer, Elmar","last_name":"Moritzer","first_name":"Elmar"},{"first_name":"Felix","last_name":"Hecker","full_name":"Hecker, Felix","id":"45537"}],"volume":411,"citation":{"ieee":"E. Moritzer and F. Hecker, “Adaptive Scaling of Components in the Fused Deposition Modeling Process,” Macromolecular Symposia, vol. 411, no. 1, 2023, doi: 10.1002/masy.202200181.","chicago":"Moritzer, Elmar, and Felix Hecker. “Adaptive Scaling of Components in the Fused Deposition Modeling Process.” Macromolecular Symposia 411, no. 1 (2023). https://doi.org/10.1002/masy.202200181.","ama":"Moritzer E, Hecker F. Adaptive Scaling of Components in the Fused Deposition Modeling Process. Macromolecular Symposia. 2023;411(1). doi:10.1002/masy.202200181","apa":"Moritzer, E., & Hecker, F. (2023). Adaptive Scaling of Components in the Fused Deposition Modeling Process. Macromolecular Symposia, 411(1). https://doi.org/10.1002/masy.202200181","bibtex":"@article{Moritzer_Hecker_2023, title={Adaptive Scaling of Components in the Fused Deposition Modeling Process}, volume={411}, DOI={10.1002/masy.202200181}, number={1}, journal={Macromolecular Symposia}, publisher={Wiley}, author={Moritzer, Elmar and Hecker, Felix}, year={2023} }","short":"E. Moritzer, F. Hecker, Macromolecular Symposia 411 (2023).","mla":"Moritzer, Elmar, and Felix Hecker. “Adaptive Scaling of Components in the Fused Deposition Modeling Process.” Macromolecular Symposia, vol. 411, no. 1, Wiley, 2023, doi:10.1002/masy.202200181."},"intvolume":" 411","publication_status":"published","publication_identifier":{"issn":["1022-1360","1521-3900"]},"keyword":["Materials Chemistry","Polymers and Plastics","Organic Chemistry","Condensed Matter Physics"],"language":[{"iso":"eng"}],"abstract":[{"text":"AbstractCurrently, the fused deposition modeling (FDM) process is the most common additive manufacturing technology. The principle of the FDM process is the strand wise deposition of molten thermoplastic polymers, by feeding a filament trough a heated nozzle. Due to the strand and layer wise deposition the cooling of the manufactured component is not uniform. This leads to dimensional deviations which may cause the component to be unusable for the desired application. In this paper, a method is described which is based on the shrinkage compensation through the adaption of every single raster line in components manufactured with the FDM process. The shrinkage compensation is based on a model resulting from a DOE which considers the main influencing factors on the shrinkage behavior of raster lines in the FDM process. An in‐house developed software analyzes the component and locally applies the shrinkage compensation with consideration of the boundary conditions, e.g., the position of the raster line in the component and the process parameters. Following, a validation using a simple geometry is conducted to show the effect of the presented adaptive scaling method.","lang":"eng"}],"publication":"Macromolecular Symposia","title":"Adaptive Scaling of Components in the Fused Deposition Modeling Process","publisher":"Wiley","date_created":"2023-10-19T07:25:06Z","year":"2023","quality_controlled":"1","issue":"1"},{"language":[{"iso":"eng"}],"keyword":["Catalysis","General Chemistry","pc2-ressources","Computing Resources Provided by the Paderborn Center for Parallel Computing"],"user_id":"44418","_id":"46547","status":"public","publication":"ACS Catalysis","type":"journal_article","doi":"10.1021/acscatal.3c02092","title":"Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions","volume":13,"date_created":"2023-08-16T14:44:11Z","author":[{"first_name":"Andrea","full_name":"Rogolino, Andrea","last_name":"Rogolino"},{"first_name":"José B. G.","full_name":"Filho, José B. G.","last_name":"Filho"},{"first_name":"Lorena","last_name":"Fritsch","id":"44418","full_name":"Fritsch, Lorena"},{"full_name":"Ardisson, José D.","last_name":"Ardisson","first_name":"José D."},{"first_name":"Marcos A. R.","full_name":"da Silva, Marcos A. R.","last_name":"da Silva"},{"first_name":"Gabriel Ali","last_name":"Atta Diab","full_name":"Atta Diab, Gabriel Ali"},{"last_name":"Silva","full_name":"Silva, Ingrid Fernandes","first_name":"Ingrid Fernandes"},{"last_name":"Moraes","full_name":"Moraes, Carlos André Ferreira","first_name":"Carlos André Ferreira"},{"first_name":"Moacir Rossi","full_name":"Forim, Moacir Rossi","last_name":"Forim"},{"id":"47241","full_name":"Bauer, Matthias","last_name":"Bauer","orcid":"0000-0002-9294-6076","first_name":"Matthias"},{"last_name":"Kühne","full_name":"Kühne, Thomas D.","first_name":"Thomas D."},{"first_name":"Markus","last_name":"Antonietti","full_name":"Antonietti, Markus"},{"full_name":"Teixeira, Ivo F.","last_name":"Teixeira","first_name":"Ivo F."}],"date_updated":"2024-03-07T09:34:41Z","publisher":"American Chemical Society (ACS)","intvolume":" 13","page":"8662-8669","citation":{"bibtex":"@article{Rogolino_Filho_Fritsch_Ardisson_da Silva_Atta Diab_Silva_Moraes_Forim_Bauer_et al._2023, title={Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions}, volume={13}, DOI={10.1021/acscatal.3c02092}, number={13}, journal={ACS Catalysis}, publisher={American Chemical Society (ACS)}, author={Rogolino, Andrea and Filho, José B. G. and Fritsch, Lorena and Ardisson, José D. and da Silva, Marcos A. R. and Atta Diab, Gabriel Ali and Silva, Ingrid Fernandes and Moraes, Carlos André Ferreira and Forim, Moacir Rossi and Bauer, Matthias and et al.}, year={2023}, pages={8662–8669} }","mla":"Rogolino, Andrea, et al. “Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions.” ACS Catalysis, vol. 13, no. 13, American Chemical Society (ACS), 2023, pp. 8662–69, doi:10.1021/acscatal.3c02092.","short":"A. Rogolino, J.B.G. Filho, L. Fritsch, J.D. Ardisson, M.A.R. da Silva, G.A. Atta Diab, I.F. Silva, C.A.F. Moraes, M.R. Forim, M. Bauer, T.D. Kühne, M. Antonietti, I.F. Teixeira, ACS Catalysis 13 (2023) 8662–8669.","apa":"Rogolino, A., Filho, J. B. G., Fritsch, L., Ardisson, J. D., da Silva, M. A. R., Atta Diab, G. A., Silva, I. F., Moraes, C. A. F., Forim, M. R., Bauer, M., Kühne, T. D., Antonietti, M., & Teixeira, I. F. (2023). Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions. ACS Catalysis, 13(13), 8662–8669. https://doi.org/10.1021/acscatal.3c02092","chicago":"Rogolino, Andrea, José B. G. Filho, Lorena Fritsch, José D. Ardisson, Marcos A. R. da Silva, Gabriel Ali Atta Diab, Ingrid Fernandes Silva, et al. “Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions.” ACS Catalysis 13, no. 13 (2023): 8662–69. https://doi.org/10.1021/acscatal.3c02092.","ieee":"A. Rogolino et al., “Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions,” ACS Catalysis, vol. 13, no. 13, pp. 8662–8669, 2023, doi: 10.1021/acscatal.3c02092.","ama":"Rogolino A, Filho JBG, Fritsch L, et al. Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions. ACS Catalysis. 2023;13(13):8662-8669. doi:10.1021/acscatal.3c02092"},"year":"2023","issue":"13","publication_identifier":{"issn":["2155-5435","2155-5435"]},"publication_status":"published"},{"type":"journal_article","status":"public","_id":"52345","department":[{"_id":"306"}],"user_id":"48467","article_type":"original","publication_identifier":{"issn":["0020-1669","1520-510X"]},"publication_status":"published","page":"15797-15808","intvolume":" 62","citation":{"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.","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.","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.","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"},"date_updated":"2024-03-07T10:02:58Z","volume":62,"author":[{"full_name":"Kitzmann, Winald R.","last_name":"Kitzmann","first_name":"Winald R."},{"first_name":"David","full_name":"Hunger, David","last_name":"Hunger"},{"first_name":"Antti-Pekka M.","last_name":"Reponen","full_name":"Reponen, Antti-Pekka M."},{"first_name":"Christoph","last_name":"Förster","full_name":"Förster, Christoph"},{"first_name":"Roland","last_name":"Schoch","orcid":"0000-0003-2061-7289","id":"48467","full_name":"Schoch, Roland"},{"id":"47241","full_name":"Bauer, Matthias","last_name":"Bauer","orcid":"0000-0002-9294-6076","first_name":"Matthias"},{"last_name":"Feldmann","full_name":"Feldmann, Sascha","first_name":"Sascha"},{"full_name":"van Slageren, Joris","last_name":"van Slageren","first_name":"Joris"},{"first_name":"Katja","full_name":"Heinze, Katja","last_name":"Heinze"}],"doi":"10.1021/acs.inorgchem.3c02186","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"}],"keyword":["Inorganic Chemistry","Physical and Theoretical Chemistry"],"language":[{"iso":"eng"}],"issue":"39","year":"2023","publisher":"American Chemical Society (ACS)","date_created":"2024-03-07T09:57:30Z","title":"Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby"},{"abstract":[{"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.","lang":"eng"}],"status":"public","type":"journal_article","publication":"Chemistry – A European Journal","keyword":["General Chemistry","Catalysis","Organic Chemistry"],"language":[{"iso":"eng"}],"_id":"52542","user_id":"53339","department":[{"_id":"2"},{"_id":"389"}],"year":"2023","citation":{"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","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).","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} }","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.","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"},"intvolume":" 30","publication_status":"published","publication_identifier":{"issn":["0947-6539","1521-3765"]},"issue":"5","title":"Quo Vadis CO2 Activation: Catalytic Reduction of CO2 to Methanol Using Aluminum and Gallium/Carbon‐based Ambiphiles","doi":"10.1002/chem.202303380","date_updated":"2024-03-13T17:18:17Z","publisher":"Wiley","author":[{"first_name":"Felix","full_name":"Krämer, Felix","last_name":"Krämer"},{"id":"53339","full_name":"Paradies, Jan","orcid":"0000-0002-3698-668X","last_name":"Paradies","first_name":"Jan"},{"last_name":"Fernández","full_name":"Fernández, Israel","first_name":"Israel"},{"first_name":"Frank","full_name":"Breher, Frank","last_name":"Breher"}],"date_created":"2024-03-13T17:17:52Z","volume":30},{"department":[{"_id":"9"},{"_id":"367"},{"_id":"321"}],"user_id":"44116","_id":"52802","language":[{"iso":"eng"}],"keyword":["Materials Chemistry","Polymers and Plastics","Organic Chemistry","Condensed Matter Physics"],"publication":"Macromolecular Symposia","type":"journal_article","status":"public","abstract":[{"lang":"eng","text":"AbstractCurrently, the fused deposition modeling (FDM) process is the most common additive manufacturing technology. The principle of the FDM process is the strand wise deposition of molten thermoplastic polymers, by feeding a filament trough a heated nozzle. Due to the strand and layer wise deposition the cooling of the manufactured component is not uniform. This leads to dimensional deviations which may cause the component to be unusable for the desired application. In this paper, a method is described which is based on the shrinkage compensation through the adaption of every single raster line in components manufactured with the FDM process. The shrinkage compensation is based on a model resulting from a DOE which considers the main influencing factors on the shrinkage behavior of raster lines in the FDM process. An in‐house developed software analyzes the component and locally applies the shrinkage compensation with consideration of the boundary conditions, e.g., the position of the raster line in the component and the process parameters. Following, a validation using a simple geometry is conducted to show the effect of the presented adaptive scaling method."}],"volume":411,"author":[{"last_name":"Moritzer","id":"20531","full_name":"Moritzer, Elmar","first_name":"Elmar"},{"full_name":"Hecker, Felix","id":"45537","last_name":"Hecker","first_name":"Felix"}],"date_created":"2024-03-25T09:16:46Z","date_updated":"2024-03-25T09:17:03Z","publisher":"Wiley","doi":"10.1002/masy.202200181","title":"Adaptive Scaling of Components in the Fused Deposition Modeling Process","issue":"1","quality_controlled":"1","publication_identifier":{"issn":["1022-1360","1521-3900"]},"publication_status":"published","intvolume":" 411","citation":{"apa":"Moritzer, E., & Hecker, F. (2023). Adaptive Scaling of Components in the Fused Deposition Modeling Process. Macromolecular Symposia, 411(1). https://doi.org/10.1002/masy.202200181","mla":"Moritzer, Elmar, and Felix Hecker. “Adaptive Scaling of Components in the Fused Deposition Modeling Process.” Macromolecular Symposia, vol. 411, no. 1, Wiley, 2023, doi:10.1002/masy.202200181.","bibtex":"@article{Moritzer_Hecker_2023, title={Adaptive Scaling of Components in the Fused Deposition Modeling Process}, volume={411}, DOI={10.1002/masy.202200181}, number={1}, journal={Macromolecular Symposia}, publisher={Wiley}, author={Moritzer, Elmar and Hecker, Felix}, year={2023} }","short":"E. Moritzer, F. Hecker, Macromolecular Symposia 411 (2023).","chicago":"Moritzer, Elmar, and Felix Hecker. “Adaptive Scaling of Components in the Fused Deposition Modeling Process.” Macromolecular Symposia 411, no. 1 (2023). https://doi.org/10.1002/masy.202200181.","ieee":"E. Moritzer and F. Hecker, “Adaptive Scaling of Components in the Fused Deposition Modeling Process,” Macromolecular Symposia, vol. 411, no. 1, 2023, doi: 10.1002/masy.202200181.","ama":"Moritzer E, Hecker F. Adaptive Scaling of Components in the Fused Deposition Modeling Process. Macromolecular Symposia. 2023;411(1). doi:10.1002/masy.202200181"},"year":"2023"},{"doi":"10.1016/j.proci.2022.07.166","title":"A new dual matrix burner for one-dimensional investigation of aerosol flames","date_created":"2024-03-27T16:14:34Z","author":[{"first_name":"Sascha","full_name":"Apazeller, Sascha","last_name":"Apazeller"},{"first_name":"Munko","last_name":"Gonchikzhapov","full_name":"Gonchikzhapov, Munko"},{"first_name":"Monika","full_name":"Nanjaiah, Monika","last_name":"Nanjaiah"},{"first_name":"Tina","last_name":"Kasper","full_name":"Kasper, Tina"},{"last_name":"Wlokas","full_name":"Wlokas, Irenäus","first_name":"Irenäus"},{"last_name":"Wiggers","full_name":"Wiggers, Hartmut","first_name":"Hartmut"},{"first_name":"Christof","full_name":"Schulz, Christof","last_name":"Schulz"}],"volume":39,"date_updated":"2024-03-27T16:30:15Z","publisher":"Elsevier BV","citation":{"apa":"Apazeller, S., Gonchikzhapov, M., Nanjaiah, M., Kasper, T., Wlokas, I., Wiggers, H., & Schulz, C. (2023). A new dual matrix burner for one-dimensional investigation of aerosol flames. Proceedings of the Combustion Institute, 39(1), 909–918. https://doi.org/10.1016/j.proci.2022.07.166","short":"S. Apazeller, M. Gonchikzhapov, M. Nanjaiah, T. Kasper, I. Wlokas, H. Wiggers, C. Schulz, Proceedings of the Combustion Institute 39 (2023) 909–918.","bibtex":"@article{Apazeller_Gonchikzhapov_Nanjaiah_Kasper_Wlokas_Wiggers_Schulz_2023, title={A new dual matrix burner for one-dimensional investigation of aerosol flames}, volume={39}, DOI={10.1016/j.proci.2022.07.166}, number={1}, journal={Proceedings of the Combustion Institute}, publisher={Elsevier BV}, author={Apazeller, Sascha and Gonchikzhapov, Munko and Nanjaiah, Monika and Kasper, Tina and Wlokas, Irenäus and Wiggers, Hartmut and Schulz, Christof}, year={2023}, pages={909–918} }","mla":"Apazeller, Sascha, et al. “A New Dual Matrix Burner for One-Dimensional Investigation of Aerosol Flames.” Proceedings of the Combustion Institute, vol. 39, no. 1, Elsevier BV, 2023, pp. 909–18, doi:10.1016/j.proci.2022.07.166.","chicago":"Apazeller, Sascha, Munko Gonchikzhapov, Monika Nanjaiah, Tina Kasper, Irenäus Wlokas, Hartmut Wiggers, and Christof Schulz. “A New Dual Matrix Burner for One-Dimensional Investigation of Aerosol Flames.” Proceedings of the Combustion Institute 39, no. 1 (2023): 909–18. https://doi.org/10.1016/j.proci.2022.07.166.","ieee":"S. Apazeller et al., “A new dual matrix burner for one-dimensional investigation of aerosol flames,” Proceedings of the Combustion Institute, vol. 39, no. 1, pp. 909–918, 2023, doi: 10.1016/j.proci.2022.07.166.","ama":"Apazeller S, Gonchikzhapov M, Nanjaiah M, et al. A new dual matrix burner for one-dimensional investigation of aerosol flames. Proceedings of the Combustion Institute. 2023;39(1):909-918. doi:10.1016/j.proci.2022.07.166"},"intvolume":" 39","page":"909-918","year":"2023","issue":"1","publication_status":"published","quality_controlled":"1","publication_identifier":{"issn":["1540-7489"]},"language":[{"iso":"eng"}],"article_type":"original","keyword":["Physical and Theoretical Chemistry","Mechanical Engineering","General Chemical Engineering"],"user_id":"94562","department":[{"_id":"728"}],"_id":"53078","status":"public","abstract":[{"text":"In spray-flame synthesis of nanoparticles, a precise understanding of the reaction processes is necessary to find optimal process parameters for the formation of the desired products. Coupling the chemistries of flame, solvent, and gas-phase species initially formed from the particle precursor in combination with the complex flow geometry of the spray flame means a special challenge for the modeling of the reaction processes. A new burner has been developed that is capable to observe the reaction of precursor solutions frequently used in spray-flame synthesis. The burner provides an almost flat, laminar, and steady flame with homogeneous addition of a fine aerosol and thus enables detailed investigation and modeling of the coupled reactions inde-pendent of spray formation and turbulent mixing. With its two separate supply channel matrices, the burner also enables the use of reactants that would otherwise react with each other already before reaching the flame. These features enable the investigation of a wide range of flame-based synthesis methods for nanoparticles and, due to the flat-flame geometry, kinetics models for these processes can be developed and validated. This work describes the matrix burner development and its gas flow optimization by simulation. Droplet-size dis-tributions generated by ultrasonic nebulization and their interaction with the burner structure are investigated by phase-Doppler anemometry. As an example for nanoparticle-for ming flames from solutions, iron-oxide nanoparticle-generating flames using iron(III) nitrate nonahydrate dissolved in 1-butanol were investigated. This effort includes measurements of two-dimensional maps of the flame temperature by a thermocouple and height-dependent concentration profiles of the main species by time-of-flight mass spectrometry. Exper-imental data are compared with 1D simulations using a reduced reaction mechanism. The results show that the new burner is well suited for the development of reaction models for precursors supplied in the liquid phase usually applied in spray-flame synthesis configurations.& COPY; 2022 The Combustion Institute. Published by Elsevier Inc. All rights reserved.","lang":"eng"}],"type":"journal_article","publication":"Proceedings of the Combustion Institute"},{"status":"public","publication":"Proceedings of the Combustion Institute","type":"journal_article","language":[{"iso":"eng"}],"keyword":["Physical and Theoretical Chemistry","Mechanical Engineering","General Chemical Engineering"],"department":[{"_id":"9"},{"_id":"728"}],"user_id":"94562","_id":"36812","citation":{"ama":"Apazeller S, Gonchikzhapov M, Nanjaiah M, et al. A new dual matrix burner for one-dimensional investigation of aerosol flames. Proceedings of the Combustion Institute. Published online 2023. doi:10.1016/j.proci.2022.07.166","chicago":"Apazeller, Sascha, Munko Gonchikzhapov, Monika Nanjaiah, Tina Kasper, Irenäus Wlokas, Hartmut Wiggers, and Christof Schulz. “A New Dual Matrix Burner for One-Dimensional Investigation of Aerosol Flames.” Proceedings of the Combustion Institute, 2023. https://doi.org/10.1016/j.proci.2022.07.166.","ieee":"S. Apazeller et al., “A new dual matrix burner for one-dimensional investigation of aerosol flames,” Proceedings of the Combustion Institute, 2023, doi: 10.1016/j.proci.2022.07.166.","mla":"Apazeller, Sascha, et al. “A New Dual Matrix Burner for One-Dimensional Investigation of Aerosol Flames.” Proceedings of the Combustion Institute, Elsevier BV, 2023, doi:10.1016/j.proci.2022.07.166.","short":"S. Apazeller, M. Gonchikzhapov, M. Nanjaiah, T. Kasper, I. Wlokas, H. Wiggers, C. Schulz, Proceedings of the Combustion Institute (2023).","bibtex":"@article{Apazeller_Gonchikzhapov_Nanjaiah_Kasper_Wlokas_Wiggers_Schulz_2023, title={A new dual matrix burner for one-dimensional investigation of aerosol flames}, DOI={10.1016/j.proci.2022.07.166}, journal={Proceedings of the Combustion Institute}, publisher={Elsevier BV}, author={Apazeller, Sascha and Gonchikzhapov, Munko and Nanjaiah, Monika and Kasper, Tina and Wlokas, Irenäus and Wiggers, Hartmut and Schulz, Christof}, year={2023} }","apa":"Apazeller, S., Gonchikzhapov, M., Nanjaiah, M., Kasper, T., Wlokas, I., Wiggers, H., & Schulz, C. (2023). A new dual matrix burner for one-dimensional investigation of aerosol flames. Proceedings of the Combustion Institute. https://doi.org/10.1016/j.proci.2022.07.166"},"year":"2023","publication_identifier":{"issn":["1540-7489"]},"publication_status":"published","doi":"10.1016/j.proci.2022.07.166","title":"A new dual matrix burner for one-dimensional investigation of aerosol flames","author":[{"full_name":"Apazeller, Sascha","last_name":"Apazeller","first_name":"Sascha"},{"first_name":"Munko","full_name":"Gonchikzhapov, Munko","id":"94996","orcid":"https://orcid.org/0000-0002-7773-047X","last_name":"Gonchikzhapov"},{"full_name":"Nanjaiah, Monika","last_name":"Nanjaiah","first_name":"Monika"},{"first_name":"Tina","last_name":"Kasper","orcid":"0000-0003-3993-5316 ","full_name":"Kasper, Tina","id":"94562"},{"last_name":"Wlokas","full_name":"Wlokas, Irenäus","first_name":"Irenäus"},{"last_name":"Wiggers","full_name":"Wiggers, Hartmut","first_name":"Hartmut"},{"last_name":"Schulz","full_name":"Schulz, Christof","first_name":"Christof"}],"date_created":"2023-01-13T16:28:59Z","publisher":"Elsevier BV","date_updated":"2024-03-27T17:31:06Z"},{"status":"public","publication":"Combustion and Flame","type":"journal_article","keyword":["General Physics and Astronomy","Energy Engineering and Power Technology","Fuel Technology","General Chemical Engineering","General Chemistry"],"article_number":"112820","language":[{"iso":"eng"}],"_id":"53074","department":[{"_id":"728"}],"user_id":"94562","year":"2023","intvolume":" 257","citation":{"ieee":"T. Kasper and N. Hansen, “Resonance enhanced multiphoton ionization detection of aromatics formation in fuel-rich flames,” Combustion and Flame, vol. 257, Art. no. 112820, 2023, doi: 10.1016/j.combustflame.2023.112820.","chicago":"Kasper, Tina, and Nils Hansen. “Resonance Enhanced Multiphoton Ionization Detection of Aromatics Formation in Fuel-Rich Flames.” Combustion and Flame 257 (2023). https://doi.org/10.1016/j.combustflame.2023.112820.","ama":"Kasper T, Hansen N. Resonance enhanced multiphoton ionization detection of aromatics formation in fuel-rich flames. Combustion and Flame. 2023;257. doi:10.1016/j.combustflame.2023.112820","apa":"Kasper, T., & Hansen, N. (2023). Resonance enhanced multiphoton ionization detection of aromatics formation in fuel-rich flames. Combustion and Flame, 257, Article 112820. https://doi.org/10.1016/j.combustflame.2023.112820","short":"T. Kasper, N. Hansen, Combustion and Flame 257 (2023).","bibtex":"@article{Kasper_Hansen_2023, title={Resonance enhanced multiphoton ionization detection of aromatics formation in fuel-rich flames}, volume={257}, DOI={10.1016/j.combustflame.2023.112820}, number={112820}, journal={Combustion and Flame}, publisher={Elsevier BV}, author={Kasper, Tina and Hansen, Nils}, year={2023} }","mla":"Kasper, Tina, and Nils Hansen. “Resonance Enhanced Multiphoton Ionization Detection of Aromatics Formation in Fuel-Rich Flames.” Combustion and Flame, vol. 257, 112820, Elsevier BV, 2023, doi:10.1016/j.combustflame.2023.112820."},"publication_identifier":{"issn":["0010-2180"]},"publication_status":"published","title":"Resonance enhanced multiphoton ionization detection of aromatics formation in fuel-rich flames","doi":"10.1016/j.combustflame.2023.112820","date_updated":"2024-03-27T16:23:48Z","publisher":"Elsevier BV","volume":257,"date_created":"2024-03-27T16:07:31Z","author":[{"last_name":"Kasper","full_name":"Kasper, Tina","first_name":"Tina"},{"full_name":"Hansen, Nils","last_name":"Hansen","first_name":"Nils"}]},{"date_updated":"2024-04-03T11:10:05Z","volume":308,"author":[{"full_name":"Methling, Rafael","last_name":"Methling","first_name":"Rafael"},{"full_name":"Dückmann, Oliver","last_name":"Dückmann","first_name":"Oliver"},{"full_name":"Simon, Frank","last_name":"Simon","first_name":"Frank"},{"last_name":"Wolf‐Brandstetter","full_name":"Wolf‐Brandstetter, Cornelia","first_name":"Cornelia"},{"first_name":"Dirk","last_name":"Kuckling","full_name":"Kuckling, Dirk","id":"287"}],"doi":"10.1002/mame.202200665","publication_identifier":{"issn":["1438-7492","1439-2054"]},"publication_status":"published","intvolume":" 308","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.","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.","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","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} }","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"},"_id":"53170","department":[{"_id":"163"}],"user_id":"94","article_type":"original","type":"journal_article","status":"public","publisher":"Wiley","date_created":"2024-04-03T11:08:51Z","title":"Antimicrobial Brushes on Titanium via “Grafting to” Using Phosphonic Acid/Pyridinium Containing Block Copolymers","issue":"8","year":"2023","keyword":["Materials Chemistry","Polymers and Plastics","Organic Chemistry","General Chemical Engineering"],"language":[{"iso":"eng"}],"publication":"Macromolecular Materials and Engineering","abstract":[{"lang":"eng","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."}]},{"publication":"ChemCatChem","type":"journal_article","status":"public","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."}],"department":[{"_id":"306"}],"user_id":"48467","_id":"52344","language":[{"iso":"eng"}],"keyword":["Inorganic Chemistry","Organic Chemistry","Physical and Theoretical Chemistry","Catalysis"],"article_type":"original","issue":"21","publication_identifier":{"issn":["1867-3880","1867-3899"]},"publication_status":"published","intvolume":" 15","citation":{"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","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} }","short":"F. Ziegler, J.R. Bruckner, M. Nowakowski, M. Bauer, P. Probst, B. Atwi, M.R. Buchmeiser, ChemCatChem 15 (2023).","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.","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","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.","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."},"year":"2023","volume":15,"author":[{"full_name":"Ziegler, Felix","last_name":"Ziegler","first_name":"Felix"},{"first_name":"Johanna R.","full_name":"Bruckner, Johanna R.","last_name":"Bruckner"},{"full_name":"Nowakowski, Michał","id":"78878","last_name":"Nowakowski","orcid":"0000-0002-3734-7011","first_name":"Michał"},{"first_name":"Matthias","id":"47241","full_name":"Bauer, Matthias","last_name":"Bauer","orcid":"0000-0002-9294-6076"},{"first_name":"Patrick","full_name":"Probst, Patrick","last_name":"Probst"},{"last_name":"Atwi","full_name":"Atwi, Boshra","first_name":"Boshra"},{"first_name":"Michael R.","full_name":"Buchmeiser, Michael R.","last_name":"Buchmeiser"}],"date_created":"2024-03-07T09:44:33Z","date_updated":"2024-05-07T11:41:51Z","publisher":"Wiley","doi":"10.1002/cctc.202300871","title":"Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes"}]