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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>
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            <r:String xml:lang="sv">Data for "A Thermodynamic Landscape of Hydrogen Cyanide-Derived Molecules and Polymers"</r:String>
            <r:String xml:lang="en">Data for: "A Thermodynamic Landscape of Hydrogen Cyanide-Derived Molecules and Polymers"</r:String>
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            <r:String xml:lang="sv">Data för: "How does Adenine form from Hydrogen Cyanide?"</r:String>
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            <a:FirstGiven>Marco</a:FirstGiven>
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              <r:String>Marco Cappelletti</r:String>
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            <a:FirstGiven>Hilda</a:FirstGiven>
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              <r:String>Hilda Sandström</r:String>
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        <r:String xml:lang="sv">Data för: Electric Fields Can Assist Prebiotic Reactivity on Hydrogen Cyanide Surfaces</r:String>
        <r:String xml:lang="en">Data for: Electric Fields Can Assist Prebiotic Reactivity on Hydrogen Cyanide Surfaces</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: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:Content xml:lang="sv">I denna studie använder vi kvantkemiska metoder för att förutsäga morfologin hos vätecyanid (HCN) kristaller och undersöker dess rimliga katalytiska egenskaper.

Periodisk elektronisk strukturberäkning på HCN-bulkkristall- och plattmodeller, på PBE-D3BJ-teorinivå, utfördes med programmet VASP 6.4.1.
Geometrioptimeringar på linjära HCN-kedjor utfördes på B3LYP-D3BJ/6-311++G(d,p)-teorinivå med programmet Gaussian16 revision B.01. Enpunktsberäkningar med DLPNO-CCSD(T)/aug-cc-pVTZ utfördes med ORCA version 6.0.1.

Innehåll
------------------------
README.txt
linear_chains/
    electric_fields/
    HCN-HNC_isomerization/
	deprotonation/
	isolated-species/
	neutral-chain/
	protonation/
bulk_slabs/
    HCN-bulk/
    HCN-slabs/
	inputfiles/
	s-[hkl]/
	    kpointsfile/
	    n-[n]/
    wulff-contructions/
        DFT-data/
        interpolated-data/
----------------------------

Mapp- och filbeskrivningar
---------------------------------
- linear_chains: innehåller Gaussian 16- och ORCA 6.0.1-beräkningar på HCN-linjära kedjor.
- bulk_slabs: innehåller periodiska VASP 6.4.1-beräkningar på bulk och plattor av HCN-kristallen.

Se README.txt för mer information.</r:Content>
      <r:Content xml:lang="en">In this study, we use quantum chemical methods to predict the hydrogen cyanide (HCN) crystal morphology, and investigate its plausible catalytic properties. 

Periodic electronic structure calculations on HCN bulk crystal and slab models, at the PBE-D3BJ level of theory, were performed with the program VASP 6.4.1.
Geometry optimizations on linear HCN chains were performed at the B3LYP-D3BJ/6-311++G(d,p) level of theory with the program Gaussian16 revision B.01. Single-point calculations with DLPNO-CCSD(T)/aug-cc-pVTZ were carried out using ORCA version 6.0.1. 

Content
-------------------------
README.txt
linear_chains/
    electric_fields/
    HCN-HNC_isomerization/
	deprotonation/
	isolated-species/
	neutral-chain/
	protonation/
bulk_slabs/
    HCN-bulk/
    HCN-slabs/
	inputfiles/
	s-[hkl]/
	    kpointsfile/
	    n-[n]/
    wulff-contructions/
        DFT-data/
        interpolated-data/
-------------------------

Folder and file descriptions
----------------------------
- linear_chains: it contains Gaussian 16 and ORCA 6.0.1 calculations on HCN linear chains.
- bulk_slabs: it contains VASP 6.4.1 periodic calculations on bulk and slabs of the HCN crystal.

See README.txt for more information.</r:Content>
    </r:Abstract>
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