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        <r:String xml:lang="sv">Samkristaller av HCN och etan</r:String>
        <r:String xml:lang="en">Co-crystal structure of HCN:ethane</r:String>
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          <r:String xml:lang="sv">Chalmers tekniska högskola</r:String>
          <r:String xml:lang="en">Chalmers University of Technology</r:String>
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          <r:String xml:lang="sv">Chalmers tekniska högskola</r:String>
          <r:String xml:lang="en">Chalmers University of Technology</r:String>
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        <r:SimpleDate>2024-10-30</r:SimpleDate>
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        <r:IdentifierContent>10.71870/5xrf-na15</r:IdentifierContent>
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      <r:Content xml:lang="sv">Utvalda kristallstrukturer för samkristaller mellan HCN och etan tillhandahålls i .cif-format (läsbart t.ex. i VESTA). Strukturerna förutsågs med teorinivån vdW-DF2 med hjälp av CALYPSO v6 i kombination med Vienna Ab initio Software Package (VASP) version 5.4.4 (detaljer finns i doi:10.26434/chemrxiv-2024-t8l8v).

Data för PBE-D3(BJ)/DZVP molekyldynamiksimulering av en 1:4 interkalerad samkristallstruktur (läsbart t.ex. i VMD). Simuleringen utfördes med CP2K, v2024.1 och sträcker sig över 20 ps. 

Film av molekyldynamiksimulering av en 1:4 interkalerad samkristallstruktur vid 90 K (mp4-fil).</r:Content>
      <r:Content xml:lang="en">Selected crystal structures of co-crystals between HCN and ethane are provided in .cif format (readable e.g., by VESTA). Structures were predicted at the vdW-DF2 level of theory using CALYPSO v6 combined with the Vienna Ab initio Software Package (VASP) version 5.4.4 (details provided in doi:10.26434/chemrxiv-2024-t8l8v)

Data for PBE-D3(BJ)/DZVP molecular dynamics simulation of 1:4 intercalated co-crystal structure (readable e.g., by VMD). Simulation made using CP2K, v2024.1 span 20ps. 

Movie of  molecular dynamics simulation of 1:4 intercalated co-crystal structure at 90 K (mp4 file)</r:Content>
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        <r:Subject xml:lang="sv" controlledVocabularyID="10407" controlledVocabularyName="Standard för svensk indelning av forskningsämnen 2025">Teoretisk kemi</r:Subject>
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