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[{"key": "dc.contributor.advisor", "value": "Tuononen, Heikki", "language": "", "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.advisor", "value": "Mansikkam\u00e4ki, Akseli", "language": "", "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.author", "value": "Martonen, Henri", "language": "", "element": "contributor", "qualifier": "author", "schema": "dc"}, {"key": "dc.date.accessioned", "value": "2019-12-13T07:49:59Z", "language": null, "element": "date", "qualifier": "accessioned", "schema": "dc"}, {"key": "dc.date.available", "value": "2019-12-13T07:49:59Z", "language": null, "element": "date", "qualifier": "available", "schema": "dc"}, {"key": "dc.date.issued", "value": "2019", "language": "", "element": "date", "qualifier": "issued", "schema": "dc"}, {"key": "dc.identifier.uri", "value": "https://jyx.jyu.fi/handle/123456789/66778", "language": null, "element": "identifier", "qualifier": "uri", "schema": "dc"}, {"key": "dc.description.abstract", "value": "Orgaanisten yhdisteiden rakenteen m\u00e4\u00e4ritykseen on olemassa useita eri tekniikoita, joista ydinmagneettinen resonanssispektroskopia (NMR, nuclear magnetic resonance spectroscopy) on yksi t\u00e4rkeimmist\u00e4. Pienten ja yksinkertaisten molekyylien tapauksessa NMR-spektrin tulkinta on useimmiten suoraviivaista ja nopeaa. Molekyylien monimutkaistuessa ja atomien m\u00e4\u00e4r\u00e4n kasvaessa kymmeniin, satoihin ellei jopa tuhansiin, kemiallisten siirtymien assignointi vaikeutuu huomattavasti tai muuttuu mahdottomaksi. Ratkaisuksi t\u00e4h\u00e4n on kehitetty erilaisia tapoja laskea kemiallisia siirtymi\u00e4 (ja spin-spin-kytkeytymisi\u00e4), joiden avulla voidaan verrata kokeellista ja laskettua spektri\u00e4. Halu varmistua rakenteen oikeasta m\u00e4\u00e4rityksest\u00e4 onkin useimmiten syy, jonka takia NMR-laskuja suoritetaan. Kirjallisuudesta l\u00f6ytyy useita esimerkkej\u00e4, joissa luonnossa esiintyv\u00e4n yhdisteen rakenne on mittausten perusteella m\u00e4\u00e4ritetty v\u00e4\u00e4rin. Useimmiten ongelma on rakenteen stereokemiassa, jolloin ero m\u00e4\u00e4ritetyn ja oikean rakenteen v\u00e4lisiss\u00e4 NMR-spektreiss\u00e4 on pieni. Moni t\u00e4llainen virheellinen tulkinta on korjattu laskennallisen kemian avulla.\n\nT\u00e4ss\u00e4 Pro gradu -tutkielmassa k\u00e4sitell\u00e4\u00e4n ydinmagneettisen resonanssin teoriaa ja menetelmi\u00e4, joilla voidaan ennustaa kemiallisia siirtymi\u00e4 molekyylin rakenteen perusteella. Tutkielman tarkoituksena on erityisesti pienent\u00e4\u00e4 kuilua kokeellisen ja laskennallisen kemian v\u00e4lill\u00e4. Tutkielmassa keskityt\u00e4\u00e4n kvanttimekaanisiin menetelmiin, jotka ovat p\u00e4\u00e4osin niin sanottuja ab initio -menetelmi\u00e4 eli t\u00e4ysin teorial\u00e4ht\u00f6isi\u00e4. T\u00e4llaiset menetelm\u00e4t ovat kuitenkin usein laskennallisesti hyvin raskaita, jolloin menetelm\u00e4\u00e4 valittaessa t\u00e4ytyy tehd\u00e4 kompromissi k\u00e4ytett\u00e4v\u00e4n ajan ja halutun tarkkuuden v\u00e4lill\u00e4. Lis\u00e4ksi ty\u00f6ss\u00e4 k\u00e4yd\u00e4\u00e4n l\u00e4pi eri tekij\u00f6it\u00e4, jotka on otettava huomioon, ett\u00e4 laskettu ja kokeellinen spektri vastaisivat toisiaan mahdollisimman hyvin tai arvioitaessa laskennallisen tuloksen luotettavuutta.", "language": "fi", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted by Miia Hakanen (mihakane@jyu.fi) on 2019-12-13T07:49:59Z\nNo. of bitstreams: 0", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Made available in DSpace on 2019-12-13T07:49:59Z (GMT). No. of bitstreams: 0\n Previous issue date: 2019", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.format.extent", "value": "108", "language": "", "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": "ydinmagneettinen resonanssi", "language": "", "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "ab initio", "language": "", "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.title", "value": "Johdatus kemiallisten siirtymien kvanttimekaaniseen laskemiseen", "language": "", "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-201912135245", "language": "", "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": "Jyv\u00e4skyl\u00e4n yliopisto", "language": "fi", "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "University of Jyv\u00e4skyl\u00e4", "language": "en", "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": "yvv.contractresearch.funding", "value": "0", "language": "", "element": 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