<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Danese, Martina</dc:creator> <dc:creator>Bon, Marta</dc:creator> <dc:creator>Piccini, GiovanniMaria</dc:creator> <dc:creator>Passerone, Daniele</dc:creator> <dc:date>2019-10-09</dc:date> <dc:description>In a recent publication we inspected the mechanism of the azide–alkyne 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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2019.0057/v1</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:2019.0057/v1</dc:identifier> <dc:identifier>mcid:2019.0057/v1</dc:identifier> <dc:identifier>oai:materialscloud.org:214</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>MARVEL</dc:subject> <dc:subject>metadynamics</dc:subject> <dc:subject>MARVEL/DD3</dc:subject> <dc:subject>Huisgen cycloaddition</dc:subject> <dc:title>The reaction mechanism of the azide–alkyne Huisgen cycloaddition</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>