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[{"key": "dc.contributor.advisor", "value": "Kiljunen, Toni", "language": null, "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.author", "value": "Korpelin, Ville", "language": null, "element": "contributor", "qualifier": "author", "schema": "dc"}, {"key": "dc.date.accessioned", "value": "2018-02-16T10:30:15Z", "language": null, "element": "date", "qualifier": "accessioned", "schema": "dc"}, {"key": "dc.date.available", "value": "2018-02-16T10:30:15Z", "language": null, "element": "date", "qualifier": "available", "schema": "dc"}, {"key": "dc.date.issued", "value": "2018", "language": null, "element": "date", "qualifier": "issued", "schema": "dc"}, {"key": "dc.identifier.other", "value": "oai:jykdok.linneanet.fi:1857886", "language": null, "element": "identifier", "qualifier": "other", "schema": "dc"}, {"key": "dc.identifier.uri", "value": "https://jyx.jyu.fi/handle/123456789/57095", "language": null, "element": "identifier", "qualifier": "uri", "schema": "dc"}, {"key": "dc.description.abstract", "value": "Tehtiin MD-simulaatiot kultapinnan siltapaikkoihin kahdella eri peitolla (1/3 ja 1/4) yksikerrokseksi asetetuille pitk\u00e4- ja lyhytketjuisille S(CH2)xN3-adsorbaateille (x = 2, 11). Kukin systeemi simuloitiin sek\u00e4 tyhji\u00f6ss\u00e4 ett\u00e4 vesiymp\u00e4rist\u00f6ss\u00e4. Simulaatioista m\u00e4\u00e4ritettiin atsidiryhmien FFCF:t ja CLS:t odotusaikav\u00e4lille t2 \u2208 [0, 200] ps. N\u00e4ihin sovitettiin multieksponentiaaliset funktiot ja havaittiin FFCF:n hitaiden komponenttien vastaavan CLS-komponentteja. Lis\u00e4ksi tarkasteltiin mallia, joka esitt\u00e4\u00e4 CLS:n ja FFCF:n v\u00e4lille suoraviivaisen yhteyden ja mahdollistaa Lorentzin ja Gaussin leveyksien m\u00e4\u00e4ritt\u00e4misen. Malli todettiin hyvin toimivaksi simulaatioista saatujen tulosten tapauksessa.", "language": "fi", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.abstract", "value": "MD simulations were ran for S(CH2)xN3 (x = 2, 11) monolayers of coverage 1/3 and 1/4 on the bridge sites of an Au(111) surface. Each system was simulated in both vacuum and water environments. The FFCF and CLS functions for the azide groups in the waiting time range t2 \u2208 [0, 200] ps were determined from the simulations. These were fitted with multiexponential functions, and the slow components of the FFCF curves were found to correspond to the CLS components. In addition a model that straightforwardly connects the CLS to the FFCF and allows one to determine the Lorentzian and Gaussian linewidths was considered. The model was found to perform well in the case of the presented simulation results.", "language": "en", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted using Plone Publishing form by Ville Korpelin (vipekorp) on 2018-02-16 10:30:14.420943. Form: Pro gradu -lomake (https://kirjasto.jyu.fi/julkaisut/julkaisulomakkeet/pro-gradu-lomake). JyX data: [jyx_publishing-allowed (fi) =True]", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted by jyx lomake-julkaisija (jyx-julkaisija.group@korppi.jyu.fi) on 2018-02-16T10:30:15Z\nNo. of bitstreams: 2\nURN:NBN:fi:jyu-201802161509.pdf: 5194127 bytes, checksum: de7760c549a390dd61551e7f315be4cf (MD5)\nlicense.html: 4881 bytes, checksum: 13bd7df2a0b0d7c101e98c723d7dc8f8 (MD5)", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Made available in DSpace on 2018-02-16T10:30:15Z (GMT). No. of bitstreams: 2\nURN:NBN:fi:jyu-201802161509.pdf: 5194127 bytes, checksum: de7760c549a390dd61551e7f315be4cf (MD5)\nlicense.html: 4881 bytes, checksum: 13bd7df2a0b0d7c101e98c723d7dc8f8 (MD5)\n Previous issue date: 2018", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.format.extent", "value": "1 verkkoaineisto (106 sivua)", "language": null, "element": "format", "qualifier": "extent", "schema": "dc"}, {"key": "dc.format.mimetype", "value": "application/pdf", "language": null, "element": "format", "qualifier": "mimetype", "schema": "dc"}, {"key": "dc.language.iso", "value": "fin", "language": null, "element": "language", "qualifier": "iso", "schema": "dc"}, {"key": "dc.rights", "value": "In Copyright", "language": "en", "element": "rights", "qualifier": null, "schema": "dc"}, {"key": "dc.subject.other", "value": "2DIR-spektroskopia", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.title", "value": "Kultapinnan S(CH2)xN3-adsorbaattien laskennallinen v\u00e4r\u00e4hdysdynamiikka ja 2DIR-spektroskopia molekyylidynamiikkamenetelmin", "language": null, "element": "title", "qualifier": null, "schema": "dc"}, {"key": "dc.type", "value": "master thesis", "language": null, "element": "type", "qualifier": null, "schema": "dc"}, {"key": "dc.identifier.urn", "value": "URN:NBN:fi:jyu-201802161509", "language": null, "element": "identifier", "qualifier": "urn", "schema": "dc"}, {"key": "dc.type.ontasot", "value": "Pro gradu -tutkielma", "language": "fi", "element": "type", "qualifier": "ontasot", "schema": "dc"}, {"key": "dc.type.ontasot", "value": "Master\u2019s thesis", "language": "en", "element": "type", "qualifier": "ontasot", "schema": "dc"}, {"key": "dc.contributor.faculty", "value": "Matemaattis-luonnontieteellinen tiedekunta", "language": "fi", "element": "contributor", "qualifier": "faculty", "schema": "dc"}, {"key": "dc.contributor.faculty", "value": "Faculty of Sciences", "language": "en", "element": "contributor", "qualifier": "faculty", "schema": "dc"}, {"key": "dc.contributor.department", "value": "Kemian laitos", "language": "fi", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.department", "value": "Department of Chemistry", "language": "en", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "University of Jyv\u00e4skyl\u00e4", "language": "en", "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "Jyv\u00e4skyl\u00e4n yliopisto", "language": "fi", "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Fysikaalinen kemia", "language": "fi", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Physical Chemistry", "language": "en", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": "dc.date.updated", "value": "2018-02-16T10:30:15Z", "language": null, "element": "date", "qualifier": "updated", "schema": "dc"}, {"key": "yvv.contractresearch.funding", "value": "0", "language": null, "element": "contractresearch", "qualifier": "funding", "schema": "yvv"}, {"key": "dc.type.coar", "value": "http://purl.org/coar/resource_type/c_bdcc", "language": null, "element": "type", "qualifier": "coar", "schema": "dc"}, {"key": "dc.rights.accesslevel", "value": "openAccess", "language": "fi", "element": "rights", "qualifier": "accesslevel", "schema": "dc"}, {"key": "dc.type.publication", "value": "masterThesis", "language": null, "element": "type", "qualifier": "publication", "schema": "dc"}, {"key": "dc.subject.oppiainekoodi", "value": "4032", "language": null, "element": "subject", "qualifier": "oppiainekoodi", "schema": "dc"}, {"key": "dc.subject.yso", "value": "spektroskopia", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "molekyylidynamiikka", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.format.content", "value": "fulltext", "language": null, "element": "format", "qualifier": "content", "schema": "dc"}, {"key": "dc.rights.url", "value": "https://rightsstatements.org/page/InC/1.0/", "language": null, "element": "rights", "qualifier": "url", "schema": "dc"}, {"key": "dc.type.okm", "value": "G2", "language": null, "element": "type", "qualifier": "okm", "schema": "dc"}]
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