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            <r:String xml:lang="sv">Teoretisk studie kring bildning av iminoacetonitril</r:String>
            <r:String xml:lang="en">Theoretical studies of iminoacetonitrile formation</r:String>
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              <r:String>Hilda Sandström</r:String>
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            <a:FirstGiven>Martin</a:FirstGiven>
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              <r:String>Martin Rahm</r:String>
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        <r:String xml:lang="sv">Simuleringar av HCN polymerisation</r:String>
        <r:String xml:lang="en">Simulations of the beginnings of HCN polymerization</r:String>
      </r:Title>
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          <r:URN>urn:ddi:se.researchdata:2022-38-1.Individual-0:2.0</r:URN>
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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:Publisher>
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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>2023-05-15</r:SimpleDate>
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        <r:IdentifierContent>10.5878/4ysr-8544</r:IdentifierContent>
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      <r:Content xml:lang="sv">Forskningsprojektet ämnar till att kartlägga kinetiken och termodynamiken för de föreslagna första reaktionstegen i HCN polymerisation. Datasetet består av resultat från kvantkemiska beräkningar med Gaussian16 och input-filer till molekyldynamiksimuleringar med cp2k.

Följande mjukvaror och resurser användes: cp2k version 6.1, Gaussian16 och PLUMED version 2.5.  

Se den engelska sidan och medföljande readme-filer för mer information.</r:Content>
      <r:Content xml:lang="en">The research study investigated the free energy landscape of HCN oligomerization through competing pathways. The research data consists of results from quantum chemical calculations and input files for molecular dynamics simulations sufficient to reproduce the study.

cp2k version 6.1 was used for simulations. Gaussian16 was used for molecular optimizations. PLUMED version 2.5 was used for analysis.

gaussian_optimizations
Folder contains gaussian16 outputs from optimizations of conformers, reactant and product complexes as well as transition states.

reference_state_simulations
Folder contains cp2k inputs for equilibration and production runs of all reference states (2,3,16,17 and 15) solvated in a box of liquid HCN and a CN-.
plumed inputs are also included.

ts-simulations
Folder contains cp2k simulations: TSequilibration, committor analysis and umbrella sampling simulations, for reactions 1-5.</r:Content>
    </r:Abstract>
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