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dc.contributor.authorMalola, Sami
dc.contributor.authorHäkkinen, Hannu
dc.date.accessioned2021-04-19T09:48:36Z
dc.date.available2021-04-19T09:48:36Z
dc.date.issued2021
dc.identifier.citationMalola, S., & Häkkinen, H. (2021). Prospects and challenges for computer simulations of monolayer-protected metal clusters. <i>Nature Communications</i>, <i>12</i>, Article 2197. <a href="https://doi.org/10.1038/s41467-021-22545-x" target="_blank">https://doi.org/10.1038/s41467-021-22545-x</a>
dc.identifier.otherCONVID_66498571
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/75113
dc.description.abstractPrecise knowledge of chemical composition and atomic structure of functional nanosized systems, such as metal clusters stabilized by an organic molecular layer, allows for detailed computational work to investigate structure-property relations. Here, we discuss selected recent examples of computational work that has advanced understanding of how these clusters work in catalysis, how they interact with biological systems, and how they can make self-assembled, macroscopic materials. A growing challenge is to develop effective new simulation methods that take into account the cluster-environment interactions. These new hybrid methods are likely to contain components from electronic structure theory combined with machine learning algorithms for accelerated evaluations of atom-atom interactions.en
dc.format.mimetypeapplication/pdf
dc.languageeng
dc.language.isoeng
dc.publisherNature Publishing Group
dc.relation.ispartofseriesNature Communications
dc.rightsCC BY 4.0
dc.titleProspects and challenges for computer simulations of monolayer-protected metal clusters
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202104192417
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.contributor.laitosDepartment of Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalItem
dc.type.coarhttp://purl.org/coar/resource_type/c_0640
dc.description.reviewstatusnonPeerReviewed
dc.relation.issn2041-1723
dc.relation.volume12
dc.type.versionpublishedVersion
dc.rights.copyright© The Author(s) 2021
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber292352
dc.relation.grantnumber315549
dc.relation.grantnumber294217
dc.relation.grantnumber319208
dc.subject.ysosimulointi
dc.subject.ysoklusterit
dc.subject.ysolaskennallinen tiede
dc.subject.ysonanohiukkaset
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p4787
jyx.subject.urihttp://www.yso.fi/onto/yso/p18755
jyx.subject.urihttp://www.yso.fi/onto/yso/p21978
jyx.subject.urihttp://www.yso.fi/onto/yso/p23451
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.1038/s41467-021-22545-x
dc.relation.funderResearch Council of Finlanden
dc.relation.funderResearch Council of Finlanden
dc.relation.funderResearch Council of Finlanden
dc.relation.funderResearch Council of Finlanden
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
jyx.fundingprogramResearch post as Academy Professor, AoFen
jyx.fundingprogramAcademy Programme, AoFen
jyx.fundingprogramResearch costs of Academy Professor, AoFen
jyx.fundingprogramResearch costs of Academy Professor, AoFen
jyx.fundingprogramAkatemiaprofessorin tehtävä, SAfi
jyx.fundingprogramAkatemiaohjelma, SAfi
jyx.fundingprogramAkatemiaprofessorin tutkimuskulut, SAfi
jyx.fundingprogramAkatemiaprofessorin tutkimuskulut, SAfi
jyx.fundinginformationThis research has been supported by the Academy of Finland (grants 292352, 294217, 315549, 319208).
dc.type.okmB1


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