[{"corr_author":"1","month":"05","ddc":["570"],"oa":1,"year":"2024","doi":"10.15479/AT:ISTA:17042","status":"public","author":[{"last_name":"Schanda","full_name":"Schanda, Paul","first_name":"Paul","id":"7B541462-FAF6-11E9-A490-E8DFE5697425","orcid":"0000-0002-9350-7606"}],"file":[{"relation":"main_file","file_name":"Read_me.txt","content_type":"text/plain","date_updated":"2024-05-22T12:05:13Z","creator":"pschanda","date_created":"2024-05-22T12:05:13Z","checksum":"eb55f0988342d927702353b75e07edfa","access_level":"open_access","success":1,"file_size":2132,"file_id":"17043"},{"file_size":755704888,"file_id":"17044","checksum":"3393592acaf5ee1e032052c236780914","access_level":"open_access","success":1,"relation":"main_file","file_name":"raw_data_CryoMAS_cyronebacteria.zip","date_created":"2024-05-22T12:17:10Z","date_updated":"2024-05-22T12:17:10Z","creator":"pschanda","content_type":"application/zip"}],"license":"https://creativecommons.org/licenses/by-nc-nd/4.0/","has_accepted_license":"1","date_published":"2024-05-22T00:00:00Z","oa_version":"Published Version","tmp":{"image":"/images/cc_by_nc_nd.png","short":"CC BY-NC-ND (4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode","name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)"},"date_updated":"2025-09-09T12:01:41Z","file_date_updated":"2024-05-22T12:17:10Z","article_processing_charge":"No","day":"22","_id":"17042","publisher":"Institute of Science and Technology Austria","abstract":[{"text":"Bacterial cell walls are gigadalton-large cross-linked polymers with a wide range of motional amplitudes, including rather rigid as well as highly flexible parts. Magic-angle spinning NMR is a powerful method to obtain atomic-level information about intact cell walls. Here we investigate sensitivity and information content of different homonuclear 13C-13C and heteronuclear H-N, H-C and N-C correlation experiments. We demonstrate that a CPMAS CryoProbe yields ca. 8-fold increased signal-to-noise over a room-temperature probe, or a ca. 3-4-fold larger per-mass sensitivity. The increased sensitivity allowed to obtain high-resolution spectra even on intact bacteria. Moreover, we compare resolution and sensitivity of 1H MAS experiments obtained at 100 kHz vs. 55 kHz. Our study provides useful hints for choosing experiments to extract atomic-level details on cell-wall samples. ","lang":"eng"}],"title":"Raw data to \"MAS NMR experiments of corynebacterial cell walls: complementary 1H- and CPMAS CryoProbe-enhanced 13C-detected experiments\"","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","type":"research_data","date_created":"2024-05-22T12:04:54Z","related_material":{"record":[{"relation":"used_in_publication","id":"17291","status":"public"}]},"keyword":["nuclear magnetic resonance","NMR","cellwall","structural biology","spectroscopy"],"citation":{"apa":"Schanda, P. (2024). Raw data to “MAS NMR experiments of corynebacterial cell walls: complementary 1H- and CPMAS CryoProbe-enhanced 13C-detected experiments.” Institute of Science and Technology Austria. <a href=\"https://doi.org/10.15479/AT:ISTA:17042\">https://doi.org/10.15479/AT:ISTA:17042</a>","short":"P. Schanda, (2024).","ista":"Schanda P. 2024. Raw data to ‘MAS NMR experiments of corynebacterial cell walls: complementary 1H- and CPMAS CryoProbe-enhanced 13C-detected experiments’, Institute of Science and Technology Austria, <a href=\"https://doi.org/10.15479/AT:ISTA:17042\">10.15479/AT:ISTA:17042</a>.","chicago":"Schanda, Paul. “Raw Data to ‘MAS NMR Experiments of Corynebacterial Cell Walls: Complementary 1H- and CPMAS CryoProbe-Enhanced 13C-Detected Experiments.’” Institute of Science and Technology Austria, 2024. <a href=\"https://doi.org/10.15479/AT:ISTA:17042\">https://doi.org/10.15479/AT:ISTA:17042</a>.","ama":"Schanda P. Raw data to “MAS NMR experiments of corynebacterial cell walls: complementary 1H- and CPMAS CryoProbe-enhanced 13C-detected experiments.” 2024. doi:<a href=\"https://doi.org/10.15479/AT:ISTA:17042\">10.15479/AT:ISTA:17042</a>","ieee":"P. Schanda, “Raw data to ‘MAS NMR experiments of corynebacterial cell walls: complementary 1H- and CPMAS CryoProbe-enhanced 13C-detected experiments.’” Institute of Science and Technology Austria, 2024.","mla":"Schanda, Paul. <i>Raw Data to “MAS NMR Experiments of Corynebacterial Cell Walls: Complementary 1H- and CPMAS CryoProbe-Enhanced 13C-Detected Experiments.”</i> Institute of Science and Technology Austria, 2024, doi:<a href=\"https://doi.org/10.15479/AT:ISTA:17042\">10.15479/AT:ISTA:17042</a>."},"department":[{"_id":"PaSc"}],"contributor":[{"first_name":"Alicia","last_name":"Vallet","contributor_type":"data_collector"},{"contributor_type":"data_collector","first_name":"Isabel ","last_name":"Ayala"},{"contributor_type":"data_collector","last_name":"Perrone","first_name":"Barbara"},{"last_name":"Hassan","first_name":"Alia","contributor_type":"data_collector"},{"contributor_type":"data_collector","first_name":"Catherine","last_name":"Bougault"}]},{"_id":"363","quality_controlled":"1","page":"2071 - 2081","publist_id":"7464","OA_type":"closed access","article_processing_charge":"No","keyword":["NMR","CsPbBr3","absorption coefficient","surface chemistry"],"type":"journal_article","abstract":[{"text":"Lead halide perovskite materials have attracted significant attention in the context of photovoltaics and other optoelectronic applications, and recently, research efforts have been directed to nanostructured lead halide perovskites. Collodial nanocrystals (NCs) of cesium lead halides (CsPbX3, X = Cl, Br, I) exhibit bright photoluminescence, with emission tunable over the entire visible spectral region. However, previous studies on CsPbX3 NCs did not address key aspects of their chemistry and photophysics such as surface chemistry and quantitative light absorption. Here, we elaborate on the synthesis of CsPbBr3 NCs and their surface chemistry. In addition, the intrinsic absorption coefficient was determined experimentally by combining elemental analysis with accurate optical absorption measurements. 1H solution nuclear magnetic resonance spectroscopy was used to characterize sample purity, elucidate the surface chemistry, and evaluate the influence of purification methods on the surface composition. We find that ligand binding to the NC surface is highly dynamic, and therefore, ligands are easily lost during the isolation and purification procedures. However, when a small amount of both oleic acid and oleylamine is added, the NCs can be purified, maintaining optical, colloidal, and material integrity. In addition, we find that a high amine content in the ligand shell increases the quantum yield due to the improved binding of the carboxylic acid.","lang":"eng"}],"title":"Highly dynamic ligand binding and light absorption coefficient of cesium lead bromide perovskite nanocrystals","intvolume":"        10","status":"public","year":"2016","pmid":1,"issue":"2","volume":10,"publication_status":"published","publisher":"American Chemical Society","publication_identifier":{"issn":["1936-0851"],"eissn":["1936-086X"]},"language":[{"iso":"eng"}],"scopus_import":"1","day":"23","citation":{"ieee":"J. De Roo <i>et al.</i>, “Highly dynamic ligand binding and light absorption coefficient of cesium lead bromide perovskite nanocrystals,” <i>Nano</i>, vol. 10, no. 2. American Chemical Society, pp. 2071–2081, 2016.","short":"J. De Roo, M. Ibáñez, P. Geiregat, G. Nedelcu, W. Walravens, J. Maes, J. Martins, I. Van Driessche, M. Kovalenko, Z. Hens, Nano 10 (2016) 2071–2081.","ama":"De Roo J, Ibáñez M, Geiregat P, et al. Highly dynamic ligand binding and light absorption coefficient of cesium lead bromide perovskite nanocrystals. <i>Nano</i>. 2016;10(2):2071-2081. doi:<a href=\"https://doi.org/10.1021/acsnano.5b06295\">10.1021/acsnano.5b06295</a>","chicago":"De Roo, Jonathan, Maria Ibáñez, Pieter Geiregat, Georgian Nedelcu, Willem Walravens, Jorick Maes, Jose Martins, Isabel Van Driessche, Maksym Kovalenko, and Zeger Hens. “Highly Dynamic Ligand Binding and Light Absorption Coefficient of Cesium Lead Bromide Perovskite Nanocrystals.” <i>Nano</i>. American Chemical Society, 2016. <a href=\"https://doi.org/10.1021/acsnano.5b06295\">https://doi.org/10.1021/acsnano.5b06295</a>.","ista":"De Roo J, Ibáñez M, Geiregat P, Nedelcu G, Walravens W, Maes J, Martins J, Van Driessche I, Kovalenko M, Hens Z. 2016. Highly dynamic ligand binding and light absorption coefficient of cesium lead bromide perovskite nanocrystals. Nano. 10(2), 2071–2081.","apa":"De Roo, J., Ibáñez, M., Geiregat, P., Nedelcu, G., Walravens, W., Maes, J., … Hens, Z. (2016). Highly dynamic ligand binding and light absorption coefficient of cesium lead bromide perovskite nanocrystals. <i>Nano</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acsnano.5b06295\">https://doi.org/10.1021/acsnano.5b06295</a>","mla":"De Roo, Jonathan, et al. “Highly Dynamic Ligand Binding and Light Absorption Coefficient of Cesium Lead Bromide Perovskite Nanocrystals.” <i>Nano</i>, vol. 10, no. 2, American Chemical Society, 2016, pp. 2071–81, doi:<a href=\"https://doi.org/10.1021/acsnano.5b06295\">10.1021/acsnano.5b06295</a>."},"publication":"Nano","extern":"1","date_created":"2018-12-11T11:46:02Z","user_id":"ba8df636-2132-11f1-aed0-ed93e2281fdd","author":[{"first_name":"Jonathan","full_name":"De Roo, Jonathan","last_name":"De Roo"},{"id":"43C61214-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0001-5013-2843","last_name":"Ibáñez","full_name":"Ibáñez, Maria","first_name":"Maria"},{"first_name":"Pieter","last_name":"Geiregat","full_name":"Geiregat, Pieter"},{"full_name":"Nedelcu, Georgian","last_name":"Nedelcu","first_name":"Georgian"},{"first_name":"Willem","full_name":"Walravens, Willem","last_name":"Walravens"},{"last_name":"Maes","full_name":"Maes, Jorick","first_name":"Jorick"},{"first_name":"Jose","full_name":"Martins, Jose","last_name":"Martins"},{"first_name":"Isabel","last_name":"Van Driessche","full_name":"Van Driessche, Isabel"},{"first_name":"Maksym","full_name":"Kovalenko, Maksym","last_name":"Kovalenko"},{"first_name":"Zeger","full_name":"Hens, Zeger","last_name":"Hens"}],"article_type":"original","doi":"10.1021/acsnano.5b06295","month":"02","external_id":{"pmid":["26786064"]},"oa_version":"None","date_updated":"2026-05-13T14:05:15Z","date_published":"2016-02-23T00:00:00Z"}]