The reaction mechanism of the azide–alkyne Huisgen cycloaddition

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "The reaction mechanism of the azide\u2013alkyne Huisgen cycloaddition", 
    "keywords": [
      "MARVEL", 
      "metadynamics", 
      "MARVEL/DD3", 
      "Huisgen cycloaddition"
    ], 
    "description": "In a recent publication we inspected the mechanism of the  azide\u2013alkyne Huisgen cycloaddition. We studied the dynamical aspects of the process using metadynamics computer simulations. We focused on the conformational aspects that determine the course of the reaction and characterize its free energy landscape. This record contains data related to the calculations discussed in the publication.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "", 
        "type": "Journal reference", 
        "citation": "Phys. Chem. Chem. Phys. 21, 19281-19287 (2019)", 
        "comment": "Manuscript in which the results are presented", 
        "doi": "10.1039/C9CP02386K"
      }
    ], 
    "doi": "10.24435/materialscloud:2019.0057/v1", 
    "conceptrecid": "213", 
    "publication_date": "Oct 09, 2019, 00:00:00", 
    "edited_by": 98, 
    "_oai": {
      "id": "oai:materialscloud.org:214"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, D\u00fcbendorf, Switzerland"
        ], 
        "email": "martina.danese@empa.ch", 
        "familyname": "Danese", 
        "givennames": "Martina"
      }, 
      {
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Bon", 
        "givennames": "Marta"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Applied Bioscience, ETH Zurich, c/o USI Campus, Lugano, Switzerland"
        ], 
        "familyname": "Piccini", 
        "givennames": "GiovanniMaria"
      }, 
      {
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, D\u00fcbendorf, Switzerland"
        ], 
        "email": "daniele.passerone@empa.ch", 
        "familyname": "Passerone", 
        "givennames": "Daniele"
      }
    ], 
    "owner": 26, 
    "license_addendum": "", 
    "mcid": "2019.0057/v1", 
    "_files": [
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        "description": "README file in yaml format detailing the content of the record", 
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    "id": "214", 
    "status": "published"
  }, 
  "revision": 1, 
  "updated": "2019-10-09T00:00:00+00:00", 
  "created": "2020-05-12T13:53:13.961715+00:00", 
  "id": "214"
}