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dc.contributor.authorSanvito, Stefanoen
dc.contributor.authorLunghi, Alessandroen
dc.date.accessioned2020-02-14T15:48:49Z
dc.date.available2020-02-14T15:48:49Z
dc.date.issued2019en
dc.date.submitted2019en
dc.identifier.citationLunghi, Alessandro, Sanvito, Stefano, A unified picture of the covalent bond within quantum-accurate force fields: From organic molecules to metallic complexes? reactivity, Science Advances, 5, 5, 2019, eaaw2210en
dc.identifier.issn2375-2548en
dc.identifier.otherYen
dc.identifier.urihttps://advances.sciencemag.org/content/5/5/eaaw2210
dc.identifier.urihttp://hdl.handle.net/2262/91538
dc.descriptionPUBLISHEDen
dc.description.abstractComputational studies of chemical processes taking place over extended size and time scales are inaccessible by electronic structure theories and can be tackled only by atomistic models such as force fields. These have evolved over the years to describe the most diverse systems. However, as we improve the performance of a force field for a particular physical/chemical situation, we are also moving away from a unified description. Here, we demonstrate that a unified picture of the covalent bond is achievable within the framework of machine learning–based force fields. Ridge regression, together with a representation of the atomic environment in terms of bispectrum components, can be used to map a general potential energy surface for molecular systems at chemical accuracy. This protocol sets the ground for the generation of an accurate and universal class of potentials for both organic and organometallic compounds with no specific assumptions on the chemistry involved.en
dc.format.extenteaaw2210en
dc.language.isoenen
dc.publisherAmerican Association for the Advancement of Science (AAAS)en
dc.relation.ispartofseriesScience Advancesen
dc.relation.ispartofseries5en
dc.relation.ispartofseries5en
dc.rightsYen
dc.subjectForce fieldsen
dc.subjectElectronic structureen
dc.subjectMachine learningen
dc.titleA unified picture of the covalent bond within quantum-accurate force fields: From organic molecules to metallic complexes? reactivityen
dc.typeJournal Articleen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/sanvitosen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/lunghiaen
dc.identifier.rssinternalid211677en
dc.identifier.doihttp://dx.doi.org/10.1126/sciadv.aaw2210en
dc.rights.ecaccessrightsopenAccess
dc.identifier.orcid_id0000-0002-0291-715Xen


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