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    <publisherName>Digital Science</publisherName>
    <publisherPlace>Cambridge, MA, USA</publisherPlace>
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    <title language="eng">The SPONGE v.1.0.0: Modeling scattering of shapes by STL input, with absolute intensities and size distribution.</title>
    <abstract language="eng">Simulates X-ray and Neutron scattering patterns from arbitrary shapes defined by STL files. &#13;
&#13;
Features:&#13;
&#13;
- Uses multithreading to compute a number of independent solutions, then uses the variance of the results to estimate an uncertainty on the output. &#13;
&#13;
- Can be launched from the command line using an excel sheet to define settings, or from a jupyter notebook.&#13;
&#13;
- Outputs scattering patterns in absolute units if the contrast is set.&#13;
 &#13;
- A Gaussian size distribution is available, where the relative scaling of objects for each repetion can be varied. Recommended to be used with limited width (max. 10%) to avoid artefacts.&#13;
&#13;
- Writes results with settings to an archival HDF5 file.  &#13;
Application examples:&#13;
&#13;
This software has been used in several studies to date. For example, it has been used here to simulate a model scattering pattern for a cuboid shape, which was then fed forward into the McSAS3 analysis program for analyzing scattering patterns of polydisperse cuboids. A second use is here, where it was used for the modeling of flattened helices. In this paper, scattering pattern features could be matched with particular morphological changes in the structure. Lastly, this paper has an example where it was used to validate the analytical analysis model, and explore the realistic limits of application of the analytical model.</abstract>
    <identifier type="doi">10.6084/m9.figshare.21857130.v1</identifier>
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    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>Brian Richard Pauw</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Software</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Scattering pattern analysis</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Scattering pattern simulation</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Neutron</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Command-line interface</value>
    </subject>
    <subject>
      <language>eng</language>
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      <value>Scattering pattern</value>
    </subject>
    <subject>
      <language>eng</language>
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      <value>STL file input</value>
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    <subject>
      <language>eng</language>
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      <value>Python</value>
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    <subject>
      <language>eng</language>
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      <value>Arbitrary shapes</value>
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    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
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    <collection role="unnumberedseries" number="">Forschungsdatensätze der BAM</collection>
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  <doc>
    <id>58294</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
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    <language>eng</language>
    <pageFirst>16413</pageFirst>
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    <edition/>
    <issue>40</issue>
    <volume>15</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry (RSC)</publisherName>
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    <title language="eng">H-D-isotope effect of heavy water affecting ligand-mediated nanoparticle formation in SANS and NMR experiments</title>
    <abstract language="eng">An isotopic effect of normal (H2O) vs. heavy water (D2O) is well known to fundamentally affect structure and chemical properties of proteins, for instance. Here we correlate results from small angle X-ray and neutron scattering (SAXS, SANS) with high-resolution scanning transmission electron microscopy to track the evolution of CdS nanoparticle size and crystallinity from aqeuous solution in presence of the organic ligand ethylenediaminetetraacetate (EDTA) at room temperature in both H2O and D2O. We provide evidence via SANS experiments that exchanging H2O by D2O impacts nanoparticle formation by changing the equilibria and dynamics of EDTA clusters in solution as investigated by nuclear magnetic resonance. The colloidal stability of the CdS nanoparticles, covered by a layer of [Cd(EDTA)]2- complexes, is significantly reduced in D2O despite the strong stabilizing effect of EDTA in suspensions of normal water. Hence, conclusions about nanoparticle formation mechanisms from D2O solutions can bare limited transferability to reactions in normal water due to isotopic effects, which thus need to be discussed for contrast match experiments.</abstract>
    <parentTitle language="eng">Nanoscale</parentTitle>
    <identifier type="doi">10.1039/D3NR02419A</identifier>
    <identifier type="issn">2040-3364</identifier>
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    <author>S. W. Krauss</author>
    <author>M. Eckardt</author>
    <author>J. Will</author>
    <author>E. Spiecker</author>
    <author>R. Siegel</author>
    <author>M. Dulle</author>
    <author>R. Schweins</author>
    <author>Brian Richard Pauw</author>
    <author>J. Senker</author>
    <author>M. Zobel</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>General Materials Science</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Quantum dots</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>CdS</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Deuterium</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>MOUSE</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="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
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    <title language="eng">Everything SAXS Part 1: Introduction, Sample Requirements and Measurement "Space"</title>
    <abstract language="eng">This talk for the Swiss Society for Crystallography (SSCr) workshop on SAXS will introduce scattering from various angles, focusing in particular on: &#13;
-	Information content of X-ray scattering experiments, three entry points… &#13;
-	An introduction to Fourier Transforms&#13;
-	Sample criteria, compatibility, and selection&#13;
-	Key indicators of a measurement – where is the information?&#13;
-	Key indicators of measurement quality&#13;
-	Experiment planning, the basics</abstract>
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    <enrichment key="eventPlace">Zurich, Switzerland</enrichment>
    <enrichment key="eventStart">08.09.2023</enrichment>
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    <author>Brian Richard Pauw</author>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Data stewardship</value>
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    <subject>
      <language>eng</language>
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      <value>Measurement science</value>
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      <language>eng</language>
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      <value>Holistic experiment approaches</value>
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    <title language="eng">Everything SAXS Part 2: Data Processing, Workflow and Pitfalls</title>
    <abstract language="eng">The second talk for the Swiss Society for Crystallography (SSCr) workshop on SAXS will highlight the data processing challenges, holistic experimental workflow developments, and the pitfalls. In particular, the following items will be addressed: &#13;
-	The importance of data processing and estimating uncertainty&#13;
-	A universal correction pipeline – away with the headaches, at least for this step!&#13;
-	Experiment planning part 2, some tips and advice to improve your corrected data. &#13;
-	Sample preparation, background selection, some tips and advice to improve your corrected data.&#13;
-	Automate for your mental well-being; electronic logbooks, measurement catalogs and workflow management software&#13;
-	Life on the edge: several pitfalls to avoid…</abstract>
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    <author>Brian Richard Pauw</author>
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      <value>Uncertainties</value>
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      <value>Pitfalls</value>
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    <collection role="ddc" number="543">Analytische Chemie</collection>
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    <collection role="institutes" number="">6.5 Synthese und Streuverfahren nanostrukturierter Materialien</collection>
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    <collection role="themenfelder" number="">Chemie und Prozesstechnik</collection>
    <collection role="fulltextaccess" number="">Datei im Netzwerk der BAM verfügbar ("Closed Access")</collection>
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  <doc>
    <id>58925</id>
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    <publishedYear>2023</publishedYear>
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    <title language="eng">The Dark Side of Science (2023 edition)</title>
    <abstract language="eng">An introductory lecture on the Dark Side of Science; what it is, why it exists, and what can be done to fight it. This lecture illuminates the increasing prevalence of fraudulent scientific work (e.g. faked data, manipulated images, paper mills) with plenty of examples and sources. The second section expands on the driving forces that caused this phenomenon to emerge, largely driven by pressures from management, peers and the researcher themselves. The third section expands on methods and tools that can be used to educate and arm oneself against this phenomenon. The 2023 edition includes new examples of larger fraudulent bodies of work emerging, and the problems posed by the arrival of LLMs.</abstract>
    <enrichment key="eventName">Lecture series on "Information management"</enrichment>
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    <enrichment key="eventStart">27.11.2023</enrichment>
    <enrichment key="eventEnd">27.11.2023</enrichment>
    <enrichment key="opus.source">publish</enrichment>
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    <author>Brian Richard Pauw</author>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>Research fraud</value>
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    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Scientific misconduct</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Paper mills</value>
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      <language>eng</language>
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      <value>Metrics-driven science</value>
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      <value>Image manipulation</value>
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      <value>Faked research</value>
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  <doc>
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    <publishedYear>2023</publishedYear>
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    <language>eng</language>
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    <pageNumber/>
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    <issue>17</issue>
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    <type>article</type>
    <publisherName>ACS</publisherName>
    <publisherPlace/>
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    <contributingCorporation/>
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    <title language="eng">Confinement-suppressed phase transition and dynamic self-assembly of ionic superdiscs in ordered nanochannels: Implication for nanoscale applications</title>
    <abstract language="eng">Ionic Liquid Crystals are ionic liquids that exhibit liquid crystalline mesomorphism together with ionic conductivity. As known confined liquid crystal mesophases can show an anomalous dynamics and phase behavior. Investigations considering the factors controlling the macroscopic properties of ILCs in confinement are scare in the literature. This study reports the molecular mobility, and the phase transition behavior of a guanidinium based columnar ILC confined in the nanopores of self-ordered anodic aluminum oxide membranes of various pore diameters (25 – 180 nm) using Broadband Dielectric Spectroscopy (BDS), calorimetry and X-ray scattering. It is aimed to reveal in which way the pore size as well as the pore surface wettability (hydrophobic or hydrophilic) alters the molecular dynamics, and phase transition behavior for this system. These properties are crucial for applications. The DSC investigations reveal: (i) the phase transition temperature for the transition from the plastic crystalline to the crystalline-liquid state has non-monotonic dependence versus the inverse pore diameter and (ii) the transition from the liquid crystalline to the isotropic phase is suppressed for all nanoconfined samples. This transition suppressed in the thermal signal was evidenced by BDS and X-ray scattering. It is discussed as a continuous phase transition taking place in the pores instead of a discontinuous first order transition as observed for the bulk. BDS investigations show different relaxation processes for the bulk and the nanoconfined ILC. Molecular origins for various relaxation processes are discussed and suggested. It is further shown that the self-assembly of this ILC is dynamic in nature which might apply for other ILCs too. The obtained results will have implications for the nanoscale applications of ionic liquid crystals.</abstract>
    <parentTitle language="eng">ACS Applied Nano Materials</parentTitle>
    <identifier type="doi">10.1021/acsanm.3c02473</identifier>
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    <enrichment key="date_peer_review">16.10.2023</enrichment>
    <author>Mohamed A. Kolmangadi</author>
    <author>L. Zhuoqing</author>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <author>E. Wuckert</author>
    <author>A. Raab</author>
    <author>S. Laschat</author>
    <author>P. Huber</author>
    <author>Andreas Schönhals</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Ionic Liquid Crystals</value>
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    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
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    <title language="eng">What’s that beyond the grasslands? Expanding your world view via wide-range X-ray scattering</title>
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    <title language="eng">Robocasting of ordered mesoporous silica‐based monoliths: Rheological, textural, and mechanical characterization</title>
    <abstract language="eng">Hierarchically porous, high‐surface‐area silica materials are excellent candidates for multiple applications like catalysis and environmental remediation. Shaping these materials with additive manufacturing (AM) techniques, like robocasting, could enable their use with the benefit of on‐demand, customized shaping and maximizing performance. Herein, ordered mesoporous silica COK‐12 slurries were robocasted into monoliths, containing different ratios of uncalcined COK‐12 and sodium bentonite (0–25 wt.%). The rheology of the mixed slurries is characterized by lower flow indexes (0.69 vs. 0.32) and higher yield stresses (96 vs. 259 Pa) compared to pure COK‐12 ones. Monoliths were printed in woodpile structures and calcined at 600°C. Micro‐CT measurements showed a linear shrinkage of 25% after calcination. Mechanical characterization showed increased uniaxial strength (0.20 ± 0.07 to 1.0 ± 0.3 MPa) with increasing binder/solids ratio from 13 to 25%. The amorphous, mesoporous structure of COK‐12 was retained. The structures exhibited open porosities of 52 ± 4% and showed higher specific mesopore volumes, and increased average mesopore size (6 vs. 8 nm) compared to COK‐12. Small‐angle x‐ray scattering analysis revealed an increased lattice parameter (10.3 vs. 11.0 nm) and reduced wall thickness (3.1 nm vs. 4.1 nm) of the COK‐12 in the monoliths. These properties indicate suitability for their application as porous supports and adsorbents.</abstract>
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    <author>E. S. Dal Molin</author>
    <author>L. M. Henning</author>
    <author>J. T. Müller</author>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <author>M. F. Bekheet</author>
    <author>A. Gurlo</author>
    <author>U. Simon</author>
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      <value>Porous materials</value>
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      <value>Robocasting</value>
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      <language>eng</language>
      <type>uncontrolled</type>
      <value>X-ray scattering</value>
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      <language>eng</language>
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      <value>MOUSE</value>
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    <collection role="ddc" number="620">Ingenieurwissenschaften und zugeordnete Tätigkeiten</collection>
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    <file>https://opus4.kobv.de/opus4-bam/files/58250/Nano Select - 2023 - Dal Molin.pdf</file>
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  <doc>
    <id>57535</id>
    <completedYear/>
    <publishedYear>2023</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>2070</pageFirst>
    <pageLast>2077</pageLast>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume>4</volume>
    <type>article</type>
    <publisherName>Royal Society of Chemistry</publisherName>
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    <belongsToBibliography>1</belongsToBibliography>
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    <title language="eng">The effect of nitrogen on the synthesis of porous carbons by iron-catalyzed graphitization</title>
    <abstract language="eng">This paper reports a systematic study into the effect of nitrogen on iron-catalyzed graphitization of biomass. Chitin, chitosan, N-acetylglucosamine, gelatin and glycine were selected to represent nitrogen-rich saccharides and amino-acid/polypeptide biomass precursors. The materials were pyrolyzed with an iron catalyst to produce carbons with a wide range of chemical and structural features such as mesoporosity and nitrogen-doping. Many authors have reported the synthesis of nitrogen-doped carbons by pyrolysis and these have diverse applications. However, this is the first systematic study of how nitrogen affects pyrolysis of biomass and importantly the catalytic graphitization step. Our data demonstrates that nitrogen inhibits graphitization but that some nitrogen survives the catalytic graphitization process to become incorporated into various chemical environments in the carbon product.</abstract>
    <parentTitle language="eng">Materials Advances</parentTitle>
    <identifier type="doi">10.1039/d3ma00039g</identifier>
    <identifier type="urn">urn:nbn:de:kobv:b43-575351</identifier>
    <enrichment key="opus.source">publish</enrichment>
    <enrichment key="date_peer_review">24.05.2023</enrichment>
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    <enrichment key="opus.urn.autoCreate">true</enrichment>
    <licence>Creative Commons - CC BY - Namensnennung 4.0 International</licence>
    <author>R. D. Hunter</author>
    <author>E. C. Hayward</author>
    <author>Glen Jacob Smales</author>
    <author>Brian Richard Pauw</author>
    <author>A. Kulak</author>
    <author>S. Guan</author>
    <author>Z. Schnepp</author>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Graphitization</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanoparticles</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nanocomposite</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Porous carbon</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Nitrogen</value>
    </subject>
    <subject>
      <language>eng</language>
      <type>uncontrolled</type>
      <value>Scattering</value>
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    <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>
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    <thesisPublisher>Bundesanstalt für Materialforschung und -prüfung (BAM)</thesisPublisher>
    <file>https://opus4.kobv.de/opus4-bam/files/57535/d3ma00039g.pdf</file>
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