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    <id>57697</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>4588</pageFirst>
    <pageLast>4598</pageLast>
    <pageNumber/>
    <edition/>
    <issue>24</issue>
    <volume>19</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
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    <title language="eng">Comparative study of the co-assembly behaviour of 3-chloro-4-hydroxy-phenylazo dyes with DTAB</title>
    <abstract language="eng">The co-assembly of three one-fold negatively charged 3-chloro-4-hydroxy-phenylazo dyes (Yellow, Blue and Red) with the cationic surfactant dodecyltrimethylammoniumbromide (DTAB) was studied to probe dye–DTAB binding stoichiometry and assembly morphology. For each dye, phase separation was observed above a given dye : DTAB ratio with the ratio depending on the dye. While Yellow and DTAB showed liquid/liquid phase separation above Yellow : DTAB = 1 : 1.67, crystalline dye–DTAB complexes were observed for Blue–DTAB and Red–DTAB above Blue : DTAB = 1 : 2.56 and Red : DTAB = 1 : 2.94 respecively. In homogeneous solution, UV/vis spectroscopic investigations suggest stochiometries of Yellow : DTAB = 1 : 2, Blue : DTAB = 1 : 3 and Red : DTAB = 1 : 4. It was concluded, that Yellow exhibits the highest dye : DTAB binding stoichiometry in both, dye–surfactant complexes in the 2-phase region and in solution, whereas the lowest dye : DTAB binding stoichiometry was observed for Red–DTAB in both cases. The observed stoichiometries are inversely correlated to the impact dye addition has on the morphology of DTAB micelles. Generally, addition of dye to DTAB micelles leads to a reduction in spontaneous curvature of these micelles and to the formation of triaxial ellipsoidal or cylindrical micelles from oblate ellipsoidal DTAB micelles. At a DTAB concentration of 30 mM and a dye concentration of 5 mM, this effect was most pronounced for Red and least pronounced for Yellow, whilst Blue showed an intermediate effect.</abstract>
    <parentTitle language="eng">Soft Matter</parentTitle>
    <identifier type="doi">10.1039/D3SM00501A</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-576978</identifier>
    <identifier type="issn">1744-683X</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">19.06.2023</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>W. Müller</author>
    <author>R. Schweins</author>
    <author>B. Nöcker</author>
    <author>J. Kohlbrecher</author>
    <author>Glen Jacob Smales</author>
    <author>K. Huber</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Dye</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DTAB</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Small-angle X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Data analysis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Micelle</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/57697/d3sm00501a.pdf</file>
  </doc>
  <doc>
    <id>57597</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>26538</pageFirst>
    <pageLast>26553</pageLast>
    <pageNumber/>
    <edition/>
    <issue>22</issue>
    <volume>15</volume>
    <type>article</type>
    <publisherName>ACS Publications</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
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    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Quantification of PEFC Catalyst Layer Saturation via In Silico, Ex Situ, and In Situ Small-Angle X-ray Scattering</title>
    <abstract language="eng">The complex nature of liquid water saturation of polymer electrolyte fuel cell (PEFC) catalyst layers (CLs) greatly affects the device performance. To investigate this problem, we present a method to quantify the presence of liquid water in a PEFC CL using small-angle X-ray scattering (SAXS). This method leverages the differences in electron densities between the solid catalyst matrix and the liquid water filled pores of the CL under both dry and wet conditions. This approach is validated using ex situ wetting experiments, which aid the study of the transient saturation of a CL in a flow cell configuration in situ. The azimuthally integrated scattering data are fitted using 3D morphology models of the CL under dry conditions. Different wetting scenarios are realized in silico, and the corresponding SAXS data are numerically simulated by a direct 3D Fourier transformation. The simulated SAXS profiles of the different wetting scenarios are used to interpret the measured SAXS data which allows the derivation of the most probable wetting mechanism within a flow cell electrode.</abstract>
    <parentTitle language="eng">ACS Applied Materials &amp; Interfaces</parentTitle>
    <identifier type="doi">10.1021/acsami.3c00420</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-575973</identifier>
    <identifier type="issn">1944-8244</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">07.06.2023</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>K. Aliyah</author>
    <author>C. Prehal</author>
    <author>J. S. Diercks</author>
    <author>N. Diklić</author>
    <author>L. Xu</author>
    <author>S. Ünsal</author>
    <author>C. Appel</author>
    <author>Brian Richard Pauw</author>
    <author>Glen Jacob Smales</author>
    <author>M. Guizar-Sicairos</author>
    <author>J. Herranz</author>
    <author>L. Gubler</author>
    <author>F. N. Büchi</author>
    <author>J. Eller</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polymer electrolyte fuel cell</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Water management</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Catalyst layer</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Representative morphology modeling</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Small-angle X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/57597/039_Kinanti_Quantification_of_PEFC_Catalyst.pdf</file>
  </doc>
  <doc>
    <id>57207</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>researchdata</type>
    <publisherName>Zenodo</publisherName>
    <publisherPlace>Geneva</publisherPlace>
    <creatingCorporation>Bundesanstalt für Materialforschung und -prüfung (BAM)</creatingCorporation>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Jupyter notebook and VASP calculation details accompanying the manuscript: "Ultima Ratio: Simulating wide-range X-ray scattering and diffraction"</title>
    <abstract language="eng">Summary:&#13;
&#13;
This notebook and associated datasets (including VASP details) accompany a manuscript available on the ArXiv (https://doi.org/10.48550/arXiv.2303.13435) and hopefully soon in a journal as short communication as well. Most of the details needed to understand this notebook are explained in that paper with the same title as above. For convenience, the abstract is repeated here:&#13;
&#13;
Paper abstract:&#13;
&#13;
We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is presented coupled to the scattering intensity, may offer a novel pathway for determining the degree of crystallinity.&#13;
&#13;
The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from $Q&lt;0.01$\,$\mathrm{nm}^{-1}$ up to $Q\approx150$\,$\mathrm{nm}^{-1}$, with a resolution of 0.16\,\AA. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to $8000^3$ voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-$Q$ behaviour.  &#13;
&#13;
The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder.&#13;
&#13;
While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts.</abstract>
    <identifier type="doi">10.5281/zenodo.7764044</identifier>
    <enrichment key="ScientificResourceTypeGeneral">Software</enrichment>
    <enrichment key="ScientificDateCreatedStart">01.06.2022</enrichment>
    <enrichment key="ScientificDateCreatedEnd">13.03.2023</enrichment>
    <enrichment key="ScientificGeolocation">Berlin, Germany</enrichment>
    <enrichment key="ScientificNote">Jupyter notebook, MOUSE measurements, VASP calculation details, Electron density maps and associates.</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="RelatedIdentifier">https://nbn-resolving.org/urn:nbn:de:kobv:b43-572067</enrichment>
    <enrichment key="RelatedIdentifier">https://opus4.kobv.de/opus4-bam/frontdoor/index/index/docId/57031</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <author>Sofya Laskina</author>
    <author>Aakash Naik</author>
    <author>Glen Jacob Smales</author>
    <author>Janine George</author>
    <author>Ingo Breßler</author>
    <author>Philipp Benner</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Simulation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanomaterials</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>PDF</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Total scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>3D Fourier transform</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>High resolution</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>FFT</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
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    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
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    <collection role="institutes" number="">VP Vizepräsident</collection>
    <collection role="institutes" number="">VP.1 eScience</collection>
  </doc>
  <doc>
    <id>57206</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>12</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>Cornell University</volume>
    <type>preprint</type>
    <publisherName>Ithaca, NY</publisherName>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
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    <title language="eng">"Ultima Ratio": Simulating wide-range X-ray scattering and diffraction</title>
    <abstract language="eng">We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated patterns can be used to test holistic analysis models, and, since the diffraction intensity is on the same scale as the scattering intensity, may offer a novel pathway for determining the degree of crystallinity.&#13;
The "Ultima Ratio" strategy is demonstrated on a 64-nm Metal Organic Framework (MOF) particle, calculated from Q &lt; 0.01 1/nm up to Q &lt; 150 1/nm, with a resolution of 0.16 Angstrom. The computations exploit a modified 3D Fast Fourier Transform (3D-FFT), whose modifications enable the transformations of matrices at least up to 8000^3 voxels in size. Multiple of these modified 3D-FFTs are combined to improve the low-Q behaviour. The resulting curve is compared to a wide-range scattering pattern measured on a polydisperse MOF powder. While computationally intensive, the approach is expected to be useful for simulating scattering from a wide range of realistic, complex structures, from (poly-)crystalline particles to hierarchical, multicomponent structures such as viruses and catalysts.</abstract>
    <parentTitle language="eng">arXiv.org</parentTitle>
    <identifier type="doi">10.48550/arXiv.2303.13435</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-572067</identifier>
    <enrichment key="opus.source">publish</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <author>Sofya Laskina</author>
    <author>Aakash Naik</author>
    <author>Glen Jacob Smales</author>
    <author>Janine George</author>
    <author>Ingo Breßler</author>
    <author>Philipp Benner</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Simulation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>3D Fourier Transform</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>High resolution</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>PDF</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Total scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Metal organic framework</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Electron density map</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>FFT</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="themenfelder" number="">Material</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="literaturgattung" number="">Graue Literatur</collection>
    <collection role="institutes" number="">6.0 Abteilungsleitung und andere</collection>
    <collection role="themenfelder" number="">Advanced Materials</collection>
    <collection role="institutes" number="">VP Vizepräsident</collection>
    <collection role="institutes" number="">VP.1 eScience</collection>
    <collection role="unnumberedseries" number="">Preprints der BAM</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/57206/2303.13435.pdf</file>
  </doc>
  <doc>
    <id>57134</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>23</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>preprint</type>
    <publisherName>Cornell University</publisherName>
    <publisherPlace>Ithaca, NY</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">The human factor - Results of a small-angle scattering data analysis round robin</title>
    <abstract language="eng">A Round Robin study has been carried out to estimate the impact of the human element in small-angle scattering data analysis. Four corrected datasets were provided to participants ready for analysis. All datasets were measured on samples containing spherical scatterers, with two datasets in dilute dispersions, and two from powders.&#13;
&#13;
Most of the 46 participants correctly identified the number of populations in the dilute dispersions, with half of the population mean entries within 1.5 % and half of the population width entries within 40 %, respectively. Due to the added complexity of the structure factor, much fewer people submitted answers on the powder datasets.&#13;
&#13;
For those that did, half of the entries for the means and widths were within 44 % and 86 % respectively. This Round Robin experiment highlights several causes for the discrepancies, for which solutions are proposed.</abstract>
    <parentTitle language="eng">arXiv.org</parentTitle>
    <identifier type="doi">10.48550/arXiv.2303.03772</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-571342</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <author>Glen Jacob Smales</author>
    <author>A. S. Anker</author>
    <author>D. M. Balazs</author>
    <author>F. L. Beyer</author>
    <author>Ralf Bienert</author>
    <author>W. G. Bouwman</author>
    <author>Ingo Breßler</author>
    <author>J. Breternitz</author>
    <author>E. S. Brok</author>
    <author>G. Bryant</author>
    <author>A. J. Clulow</author>
    <author>E. R. Crater</author>
    <author>F. De Geuser</author>
    <author>A. D. Giudice</author>
    <author>J. Deumer</author>
    <author>S. Disch</author>
    <author>S. Dutt</author>
    <author>K. Frank</author>
    <author>E. Fratini</author>
    <author>E. P. Gilbert</author>
    <author>Marc Benjamin Hahn</author>
    <author>J. Hallett</author>
    <author>Max Hohenschutz</author>
    <author>M. J. Hollamby</author>
    <author>S. Huband</author>
    <author>J. Ilavsky</author>
    <author>J. K. Jochum</author>
    <author>M. Juelsholt</author>
    <author>B. W. Mansel</author>
    <author>P. Penttilä</author>
    <author>R. K. Pittkowski</author>
    <author>G. Portale</author>
    <author>L. D. Pozzo</author>
    <author>P. Ricardo de Abreu Furtado Garcia</author>
    <author>L. Rochels</author>
    <author>Julian Rosalie</author>
    <author>P. E. J. Saloga</author>
    <author>S. Seibt</author>
    <author>A. J. Smith</author>
    <author>G. N. Smith</author>
    <author>V. Annadurai</author>
    <author>G. A. Spiering</author>
    <author>Tomasz Stawski</author>
    <author>O. Taché</author>
    <author>Andreas Thünemann</author>
    <author>K. Toth</author>
    <author>A. E. Whitten</author>
    <author>J. Wuttke</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Round robin</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Sall-angle scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanostructure quantification</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanostructure</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Size distribution</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanoparticles</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
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    <collection role="institutes" number="">5.1 Mikrostruktur Design und Degradation</collection>
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    <collection role="institutes" number="">6.3 Strukturanalytik</collection>
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    <collection role="institutes" number="">6.6 Digitale Materialchemie</collection>
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  <doc>
    <id>57006</id>
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    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>5889</pageFirst>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue>7</issue>
    <volume>25</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry</publisherName>
    <publisherPlace>Cambridge</publisherPlace>
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    <title language="eng">Inside back cover for the article "Bio-SAXS of single-stranded DNA-binding proteins: Radiation protection by the compatible solute ectoine"</title>
    <abstract language="eng">Showcasing research from the Federal Institute for Material Research and Testing Berlin and Fraunhofer Institute for Celltherapy and Immunology Branch Bioanalytics and Bioprocesses Potsdam.&#13;
&#13;
Bio-SAXS of single-stranded DNA-binding proteins: Radiation protection by the compatible solute ectoine.&#13;
&#13;
We aimed to increase the possible undisturbed exposure time during bio-SAXS measurements of single-stranded DNA-binding proteins. Therefore small angle X-ray scattering was performed on Gene-V Protein (G5P/GVP), which is involved in DNA repair processes. To achieve this, irradiations were performed in presence and absence of the hydroxyl-radical scavenger and osmolyte Ectoine, which showed efficient radiation protection and prevented protein aggregation, thus allows for a non-disturbing way to improve structure-determination of biomolecules.</abstract>
    <parentTitle language="eng">Physical chemistry chemical physics (PCCP)</parentTitle>
    <identifier type="doi">10.1039/D3CP90056H</identifier>
    <identifier type="issn">1463-9076</identifier>
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    <author>Dorothea C. Hallier</author>
    <author>Glen Jacob Smales</author>
    <author>H. Seitz</author>
    <author>Marc Benjamin Hahn</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Bio-SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>BioSAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Cosolute</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DNA</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Dosimetry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ectoin</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ectoine</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>G5P</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>GVP</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Geant4</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Geant4-DNA</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ionizing radiation damage</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>LEE</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>McSAS3</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microdosimetry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Monte-Carlo simulations</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>OH Radical</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>OH radical scavenger</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Protein</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Protein unfolding</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Radiation damage</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Radical Scavenger</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Single-stranded DNA-binding proteins</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Small-angle xray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Topas-MC</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Topas-nBio</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>TopasMC</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Particle scatterin simulations</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>ssDNA</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
    <collection role="ddc" number="628">Sanitär- und Kommunaltechnik; Umwelttechnik</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
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    <collection role="themenfelder" number="">Umwelt</collection>
    <collection role="themenfelder" number="">Umwelt-Material-Interaktionen</collection>
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    <collection role="themenfelder" number="">Degradationsmechanismen</collection>
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    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
    <collection role="themenfelder" number="">Advanced Materials</collection>
  </doc>
  <doc>
    <id>56973</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
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    <publisherName>Zenodo</publisherName>
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    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
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    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">X-ray scattering datasets associated with the publication "Side chain length dependent dynamics and conductivity in self assembled ion channels"</title>
    <abstract language="eng">X-ray scattering datasets for samples described in the 2022 publication "Side chain length dependent dynamics and conductivity in self assembled ion channels". This dataset includes both raw and processed X-ray scattering data for samples ILC8, ILC10, ILC12, ILC14 and ILC16 alongside background measurement files (BKG).</abstract>
    <identifier type="doi">10.5281/zenodo.7621358</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <author>Mohamed Aejaz Kolmangadi</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
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      <type>uncontrolled</type>
      <value>MOUSE</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Columnar ionic liquid crystals</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Liquid crystals</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
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  </doc>
  <doc>
    <id>56972</id>
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    <publishedYear>2023</publishedYear>
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    <language>eng</language>
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    <title language="eng">X-ray scattering datasets associated with the publication "Molecular Mobility of Polynorbornenes with Trimethylsiloxysilyl side groups: Influence of the Polymerization Mechanism"</title>
    <abstract language="eng">X-ray scattering datasets for samples described in the 2022 publication "Molecular Mobility of Polynorbornenes with Trimethylsiloxysilyl side groups: Influence of the Polymerization Mechanism". This dataset includes both raw and processed X-ray scattering data for samples APTCN and MPTCN, alongside background measurements files (BKG).</abstract>
    <identifier type="doi">10.5281/zenodo.7621204</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <author>Mohamed Aejaz Kolmangadi</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Membrane polymers</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microporous polymers</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="institutes" number="">6.6 Digitale Materialchemie</collection>
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    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="literaturgattung" number="">Graue Literatur</collection>
    <collection role="unnumberedseries" number="">Forschungsdatensätze der BAM</collection>
  </doc>
  <doc>
    <id>56971</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
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    <type>researchdata</type>
    <publisherName>Zenodo</publisherName>
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    <contributingCorporation/>
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    <title language="eng">X-ray scattering datasets associated with the publication "Molecular Dynamics of Janus Polynorbornenes: Glass Transitions and Nanophase Separation"</title>
    <abstract language="eng">X-ray scattering datasets for samples described in the 2020 publication "Molecular Dynamics of Janus Polynorbornenes: Glass Transitions and Nanophase Separation". This dataset includes both raw and processed X-ray scattering data for samples PTCHSiO-Pr, Bu, Hx, Oc and De, alongside background measurements files (BKG). This data was collected using the MOUSE project (instrument and methodology).</abstract>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <author>Mohamed Aejaz Kolmangadi</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>Alkyls</value>
    </subject>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>Polymers</value>
    </subject>
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    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="institutes" number="">6.6 Digitale Materialchemie</collection>
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    <collection role="fulltextaccess" number="">Datei für die Öffentlichkeit verfügbar ("Open Access")</collection>
    <collection role="literaturgattung" number="">Graue Literatur</collection>
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  </doc>
  <doc>
    <id>56959</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>11</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>article</type>
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    <belongsToBibliography>0</belongsToBibliography>
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    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Synthesis and properties of COK-12 large-pore mesocellularsilica foam</title>
    <abstract language="eng">Large, ink-bottle-shaped pores in mesocellular foams (MCFs) are desired for various applications requiring enhanced mass transfer or the immobilization of larger compounds. Hence, the cylindrical pores of COK-12, an ordered mesoporous silica structurally comparable to SBA-15 but synthesized at room-temperature at quasi-neutral pH, are chemically swollen into ink-bottle pores. Therefore, p-xylene is used as a more sustainable swelling agent compared to popular alternatives. Its high boiling point allows for an additional thermal aging step to amplify the mesostructure enlargement without needing additional chemicals. For COK-12, the MCFs obtained at room temperature reach an unprecedented plateau for the modal mesopore cell and window diameter of 19.9 and 5.5 nm, respectively, with an underlying broad pore size distribution and distorted hexagonal lattice up to 14.5 nm, involving hexagonal and spherical structures. The combined chemical and thermal swelling resulted in the selective enlargement of the window diameter to more than 200% and a slightly increased cell diameter, pore size distribution, and hexagonal lattice distortion in comparison to the room temperature synthesis. Such materials are thought to be promising alternatives to SBA-15-based MCFs, often utilizing toxic catalysts during synthesis. The presented results pave the way for enhanced adsorptive, catalytic, and drug delivery performances for COK-12-based materials.</abstract>
    <parentTitle language="eng">Nano Select</parentTitle>
    <identifier type="doi">10.1002/nano.202200223</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>L. M. Henning</author>
    <author>Glen Jacob Smales</author>
    <author>M. G. Colmenares</author>
    <author>M. F. Bekheet</author>
    <author>U. Simon</author>
    <author>A. Gurlo</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mesocellular foam</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Mesoporous silica</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
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    <collection role="unnumberedseries" number="">Wissenschaftliche Artikel der BAM</collection>
    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/56959/033_Henning_Synthesis_and_properties_COK12_foam.pdf</file>
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  <doc>
    <id>56958</id>
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    <publishedYear>2023</publishedYear>
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    <language>eng</language>
    <pageFirst>1</pageFirst>
    <pageLast>12</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>article</type>
    <publisherName>ACS Publications</publisherName>
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    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
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    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes</title>
    <abstract language="eng">Despite their inherent instability, 4n π systems have recently received significant attention due to their unique optical and electronic properties. In dibenzopentalene (DBP), benzanellation stabilizes the highly antiaromatic pentalene core, without compromising its amphoteric redox behavior or small HOMO−LUMO energy gap. However, incorporating such molecules in organic devices as discrete small molecules or amorphous polymers can limit the performance (e.g., due to solubility in the battery electrolyte solution or low internal surface area). Covalent organic frameworks (COFs), on the contrary, are highly ordered, porous, and crystalline materials that can provide a platform to align molecules with specific properties in a well-defined, ordered environment. We synthesized the first antiaromatic framework materials and obtained a series of three highly crystalline and porous COFs based on DBP. Potential applications of such antiaromatic bulk materials were explored: COF films show a conductivity of 4 × 10−8 S cm−1 upon doping and exhibit photoconductivity upon irradiation with visible light. Application as positive electrode materials in Li-organic batteries demonstrates a significant enhancement of performance when the antiaromaticity of the DBP unit in the COF is exploited in its redox activity with a discharge capacity of 26 mA h g−1 at a potential of 3.9 V vs. Li/Li+ . This work showcases antiaromaticity as a new design principle for functional framework materials.</abstract>
    <parentTitle language="eng">Journal of the American Chemical Society</parentTitle>
    <identifier type="doi">10.1021/jacs.2c10501</identifier>
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    <enrichment key="date_peer_review">08.02.2023</enrichment>
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    <author>J. Sprachmann</author>
    <author>T. Wachsmuth</author>
    <author>M. Bhosale</author>
    <author>D. Burmeister</author>
    <author>Glen Jacob Smales</author>
    <author>M. Schmidt</author>
    <author>Z. Kochovski</author>
    <author>N. Grabicki</author>
    <author>R. Wessling</author>
    <author>E. J. W. List-Kratochvil</author>
    <author>B. Esser</author>
    <author>O. Dumele</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Covalent Organic Frameworks</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Batteries</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="institutes" number="">6 Materialchemie</collection>
    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="literaturgattung" number="">Verlagsliteratur</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
  </doc>
  <doc>
    <id>56890</id>
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    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>5372</pageFirst>
    <pageLast>5382</pageLast>
    <pageNumber/>
    <edition/>
    <issue>7</issue>
    <volume>25</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry</publisherName>
    <publisherPlace>Cambridge</publisherPlace>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>1</belongsToBibliography>
    <completedDate>--</completedDate>
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    <title language="eng">Bio-SAXS of single-stranded DNA-binding proteins: Radiation protection by the compatible solute ectoine</title>
    <abstract language="eng">Small-angle X-ray scattering (SAXS) can be used for structural determination of biological macromolecules and polymers in their native states (e.g. liquid phase). This means that the structural changes of (bio-)polymers, such as proteins and DNA, can be monitored in situ to understand their sensitivity to changes in chemical environments. In an attempt to improve the reliability of such experiments, the reduction of radiation damage occurring from exposure to X-rays is required. One such method, is to use scavenger molecules to protect macromolecules against radicals produced during radiation exposure, such as reactive oxygen species (ROS). In this study we investigate the feasibility of applying the compatible solute, osmolyte and radiation protector Ectoine (THP(B)), as a scavenger molecule during SAXS measurements of the single-stranded DNA-binding protein Gene-V Protein (G5P/GVP). In this case, we monitor the radiation induced changes of G5P during bio-SAXS measurments and the resulting microscopic energy-damage relation was determined from microdosimetric calculations by Monte-Carlo based particle scattering simulations with TOPAS/Geant4 and a custom target-model. This resulted in a median-lethal energy deposit of pure G5P at 4 mg mL−1 of E1/2 = 7 ± 5 eV, whereas a threefold increase of energy-deposit was needed under the presence of Ectoine to reach the same level of damage. This indicates that Ectoine increases the possible exposure time before radiation-damage to G5P is observed. Furthermore, the dominant type of damage shifted from aggregation in pure solutions towards a fragmentation for solutions containing Ectoine as a cosolute. These results are interpreted in terms of indirect radiation damage by reactive secondary species, as well as post-irradiation effects, related to preferential-exclusion of the cosolute from the protein surface. Hence, Ectoine is shown to provide a non-disturbing way to improve structure-determination of proteins via bio-SAXS in future studies.</abstract>
    <parentTitle language="eng">Physical chemistry chemical physics (PCCP)</parentTitle>
    <identifier type="doi">10.1039/d2cp05053f</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-568909</identifier>
    <identifier type="issn">1463-9076</identifier>
    <identifier type="issn">1463-9084</identifier>
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    <enrichment key="date_peer_review">25.01.2023</enrichment>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Dorothea C. Hallier</author>
    <author>Glen Jacob Smales</author>
    <author>H. Seitz</author>
    <author>Marc Benjamin Hahn</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>BioSAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Bio-SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Cosolute</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ectoine</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>G5P</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>GVP</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Radiation damage</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Radical Scavenger</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Single-stranded DNA-binding proteins</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DNA</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>ssDNA</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Protein</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Small-angle xray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>McSAS3</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Dosimetry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microdosimetry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Geant4</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Geant4-DNA</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Topas</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Topas-MC</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Monte-Carlo simulations</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Particle scattering simulations</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Topas-nBio</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>OH Radical</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>OH radical scavenger</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>LEE</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ionizing radiation damage</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Protein unfolding</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ectoin</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
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    <file>https://opus4.kobv.de/opus4-bam/files/56890/Bio-SAXS_single-stranded_DNA-binding_proteins_radiation_protection_ectoine.pdf</file>
    <file>https://opus4.kobv.de/opus4-bam/files/56890/d2cp05053f1.pdf</file>
  </doc>
  <doc>
    <id>56868</id>
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    <pageLast/>
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    <publisherName>Zenodo</publisherName>
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    <contributingCorporation/>
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    <title language="eng">Datasets of Antiaromatic COFs associated with the publication "Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes"</title>
    <abstract language="eng">X-ray scattering and sorption data associated with the publication "Antiaromatic Covalent Organic Frameworks Based on Dibenzopentalenes". X-ray scattering data is provided for COF and POP materials, including data from stability tests, as three-column ascii files with columns q (nm-1), I (m-1) and uncertainty on I, as well as being provided in 2θ.</abstract>
    <identifier type="doi">10.5281/zenodo.7509377</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Glen Jacob Smales</author>
    <author>J. Sprachmann</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Covalent Organic Frameworks</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Antiaromaticity</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
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  </doc>
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    <publishedYear>2023</publishedYear>
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    <pageLast/>
    <pageNumber/>
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    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
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    <title language="eng">X-ray scattering datasets and simulations associated with the publication "Bio-SAXS of single-stranded DNA-binding proteins: Radiation protection by the compatible solute ectoine"</title>
    <abstract language="eng">This dataset contains the processed and analysed small-angle X-ray scattering data associated with all samples from the publications "Bio-SAXS of Single-Stranded DNA-Binding Proteins: Radiation Protection by the Compatible Solute Ectoine" (https://doi.org/10.1039/D2CP05053F).&#13;
&#13;
Files associated with McSAS3 analyses are included, alongside the relevant SAXS data, with datasets labelled in accordance to the protein (G5P), its concentration (1, 2 or 4 mg/mL), and if Ectoine is present (Ect) or absent (Pure). PEPSIsaxs simulations of the GVP monomer (PDB structure: 1GV5 ) and dimer are also included.&#13;
&#13;
TOPAS-bioSAXS-dosimetry extension for TOPAS-nBio based particle scattering simulations can be obtained from https://github.com/MarcBHahn/TOPAS-bioSAXS-dosimetry which is further described in https://doi.org/10.26272/opus4-55751.&#13;
&#13;
This work was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under grant number 442240902 (HA 8528/2-1 and SE 2999/2-1). We acknowledge Diamond Light Source for time on Beamline B21 under Proposal SM29806. This work has been supported by iNEXT-Discovery, grant number 871037, funded by the Horizon 2020 program of the European Commission.</abstract>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Glen Jacob Smales</author>
    <author>Marc Benjamin Hahn</author>
    <author>Dorothea C. Hallier</author>
    <author>H. Seitz</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Radiation protection</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Microdosimetry</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>G5P</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ectoine</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>DNA-Binding protein</value>
    </subject>
    <collection role="ddc" number="543">Analytische Chemie</collection>
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    <id>56799</id>
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    <publishedYear>2023</publishedYear>
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    <title language="eng">Small-angle scattering data analysis round robin dataset - Original for participants</title>
    <abstract language="eng">These are four datasets that were made available to the participants of the Small-angle Scattering data analysis round robin. The intent was to find out how comparable results from different researchers are, who analyse exactly the same processed, corrected dataset.&#13;
&#13;
In this repository, there are:&#13;
1) a PDF document with more details for the study,&#13;
2) the datasets for people to try and fit,&#13;
3) an Excel spreadsheet to document the results.&#13;
&#13;
Datasets 1 and 2 were modified from: Deumer, Jerome, &amp; Gollwitzer, Christian. (2022). npSize_SAXS_data_PTB (Version 5) [Data set]. Zenodo. https://doi.org/10.5281/zenodo.5886834&#13;
&#13;
Datasets 3 and 4 were collected in-house on the MOUSE instrument.</abstract>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <author>Glen Jacob Smales</author>
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      <type>uncontrolled</type>
      <value>Round robin</value>
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      <value>SAXS</value>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>Small angle scattering</value>
    </subject>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>SANS</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray</value>
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      <type>uncontrolled</type>
      <value>Neutron</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Human factor</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Data analysis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Data fitting</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Human influence</value>
    </subject>
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    <title language="eng">High temperature in-vacuum flow-through sample holder (sandwich design version 1.1)</title>
    <abstract language="eng">Technical drawings and documents for building a compact, heated, vacuum compatible flow-through sample holder. This holder is in use at the BAM MOUSE instrument as well as at the I22 beamline at the Diamond Light Source (see references for instrument details). &#13;
&#13;
This holder has several features:&#13;
&#13;
- The holder can be used in vacuum environments as well as in atmosphere&#13;
&#13;
- It has two G 1/4" UNF fittings to attach HPLC tubing for (optionally) flowing a medium through the sample cell&#13;
&#13;
- There are two additional (unflowed) sample positions for backgrounds and calibrants, held at the same temperature&#13;
&#13;
- The low-mass design coupled with a 250W heating element can achieve heating rates of 1 degree C per second, when coupled (for example) with an Omron E5CC PID controller. &#13;
&#13;
- The sample holder insert can be made from various materials depending on the application. Sealing the sample from the vacuum can be achieved using kapton, teflon or Magic tape, depending on the temperature requirements. The inlet and outlet holes will need to be punctured with a needle to enable flow. &#13;
&#13;
- Large exit cones ensure a clear exit angle of at least 45 degrees two theta.&#13;
&#13;
- It has been tested with temperatures up to 400 degrees C.&#13;
&#13;
- Compression area has been raised and polished to ensure a good vacuum seal.</abstract>
    <identifier type="doi">10.5281/zenodo.7501030</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <author>Bettina Röder</author>
    <author>Glen Jacob Smales</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>SAXS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Sample cell</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Sample holder</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Heated</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Flow-through</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Vacuum compatible</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>XRD</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>WAXS</value>
    </subject>
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    <title language="eng">Technical Drawings for The MOUSE Modular Sample Holder: Solid Sample Rack/Plate</title>
    <abstract language="eng">OpenSCAD, STL and technical drawings for the solid sample rack designed primarily for use with The MOUSE instruments. &#13;
&#13;
This solid sample rack can be used in conjunction with:&#13;
&#13;
- Laser-cut sample holder (10.5281/zenodo.7499437)&#13;
&#13;
- Modular sample holder (10.5281/zenodo.7499416)&#13;
&#13;
- Capillary flow-cell for liquid samples (10.5281/zenodo.7499421)</abstract>
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    <title language="eng">Technical Drawings for The MOUSE Modular Sample Holder: Laser-cut Sample Holder</title>
    <abstract language="eng">PDF file for the laser-cut sample holder designed primarily for use with The MOUSE instruments. &#13;
&#13;
This sample holder can be used in conjunction with:&#13;
&#13;
- Solid sample rack/plate (10.5281/zenodo.7499424)&#13;
&#13;
- Modular sample holder (10.5281/zenodo.7499416)&#13;
&#13;
- Capillary flow-cell for liquid samples (10.5281/zenodo.7499421)</abstract>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Glen Jacob Smales</author>
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    <title language="eng">Technical Drawings for The MOUSE Modular Sample Holder: Capillary Flow-through Cell</title>
    <abstract language="eng">OpenSCAD, STL and technical drawings for the capillary flow-through cell designed primarily for use with The MOUSE instruments. &#13;
&#13;
This flow-through cell can be used in conjunction with:&#13;
&#13;
- Modular sample holder (10.5281/zenodo.7499416)&#13;
&#13;
- Solid sample rack/plate (10.5281/zenodo.7499424)&#13;
&#13;
- Laser-cut sample holder (10.5281/zenodo.7499437)</abstract>
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    <author>Brian Richard Pauw</author>
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    <title language="eng">Technical Drawings for The MOUSE Modular Sample Holder</title>
    <abstract language="eng">OpenSCAD, STL and technical drawings for the Modular sample holder designed primarily for use with The MOUSE instruments. &#13;
&#13;
This modular sample holder can be used in conjunction with the following:&#13;
&#13;
- Capillary flow-cell for liquid samples (10.5281/zenodo.7499421)&#13;
&#13;
- Solid sample rack/plate (10.5281/zenodo.7499424)&#13;
&#13;
- Laser-cut sample holder (10.5281/zenodo.7499437)</abstract>
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