Weighted active space protocol for multireference machine-learned potentials.
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| Title: | Weighted active space protocol for multireference machine-learned potentials. |
|---|---|
| Authors: | Seal A; Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, IL 60637., Perego S; Atomistic Simulations, Italian Institute of Technology, Genova 16152, Italy., Hennefarth MR; Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, IL 60637., Raucci U; Atomistic Simulations, Italian Institute of Technology, Genova 16152, Italy., Bonati L; Atomistic Simulations, Italian Institute of Technology, Genova 16152, Italy., Ferguson AL; Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, IL 60637.; Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637., Parrinello M; Atomistic Simulations, Italian Institute of Technology, Genova 16152, Italy., Gagliardi L; Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, IL 60637.; Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637. |
| Source: | Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2025 Sep 23; Vol. 122 (38), pp. e2513693122. Date of Electronic Publication: 2025 Sep 15. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: National Academy of Sciences Country of Publication: United States NLM ID: 7505876 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1091-6490 (Electronic) Linking ISSN: 00278424 NLM ISO Abbreviation: Proc Natl Acad Sci U S A Subsets: MEDLINE; PubMed not MEDLINE |
| Database: | MEDLINE Ultimate |
| FullText | Text: Availability: 0 |
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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 40953275 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Weighted active space protocol for multireference machine-learned potentials. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Seal+A%22">Seal A</searchLink>; Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, IL 60637.<br /><searchLink fieldCode="AU" term="%22Perego+S%22">Perego S</searchLink>; Atomistic Simulations, Italian Institute of Technology, Genova 16152, Italy.<br /><searchLink fieldCode="AU" term="%22Hennefarth+MR%22">Hennefarth MR</searchLink>; Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, IL 60637.<br /><searchLink fieldCode="AU" term="%22Raucci+U%22">Raucci U</searchLink>; Atomistic Simulations, Italian Institute of Technology, Genova 16152, Italy.<br /><searchLink fieldCode="AU" term="%22Bonati+L%22">Bonati L</searchLink>; Atomistic Simulations, Italian Institute of Technology, Genova 16152, Italy.<br /><searchLink fieldCode="AU" term="%22Ferguson+AL%22">Ferguson AL</searchLink>; Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, IL 60637.; Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637.<br /><searchLink fieldCode="AU" term="%22Parrinello+M%22">Parrinello M</searchLink>; Atomistic Simulations, Italian Institute of Technology, Genova 16152, Italy.<br /><searchLink fieldCode="AU" term="%22Gagliardi+L%22">Gagliardi L</searchLink>; Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, IL 60637.; Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%227505876%22">Proceedings of the National Academy of Sciences of the United States of America</searchLink> [Proc Natl Acad Sci U S A] 2025 Sep 23; Vol. 122 (38), pp. e2513693122. <i>Date of Electronic Publication: </i>2025 Sep 15. – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article – Name: TitleSource Label: Journal Info Group: Src Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22National+Academy+of+Sciences%22">National Academy of Sciences </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>7505876 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1091-6490 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2200278424%22">00278424 </searchLink><i>NLM ISO Abbreviation: </i>Proc Natl Acad Sci U S A <i>Subsets: </i>MEDLINE; PubMed not MEDLINE |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=40953275 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1073/pnas.2513693122 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: e2513693122 Titles: – TitleFull: Weighted active space protocol for multireference machine-learned potentials. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Seal A – PersonEntity: Name: NameFull: Perego S – PersonEntity: Name: NameFull: Hennefarth MR – PersonEntity: Name: NameFull: Raucci U – PersonEntity: Name: NameFull: Bonati L – PersonEntity: Name: NameFull: Ferguson AL – PersonEntity: Name: NameFull: Parrinello M – PersonEntity: Name: NameFull: Gagliardi L IsPartOfRelationships: – BibEntity: Dates: – D: 23 M: 09 Text: 2025 Sep 23 Type: published Y: 2025 Identifiers: – Type: issn-electronic Value: 1091-6490 Numbering: – Type: volume Value: 122 – Type: issue Value: 38 Titles: – TitleFull: Proceedings of the National Academy of Sciences of the United States of America Type: main |
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