Publication:

Benchmarking First-Principles Reaction Equilibrium Composition Prediction

Date

2023
Journal article
https://doi.org/10.3390/molecules28093649
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dc.contributor.authorMarques, Esteban
dc.contributor.authorDe Gendt, Stefan
dc.contributor.authorPourtois, Geoffrey
dc.contributor.authorvan Setten, Michiel
dc.contributor.imecauthorMarques, Esteban
dc.contributor.imecauthorDe Gendt, Stefan
dc.contributor.imecauthorPourtois, Geoffrey
dc.contributor.imecauthorvan Setten, Michiel
dc.contributor.orcidimecDe Gendt, Stefan::0000-0003-3775-3578
dc.contributor.orcidimecPourtois, Geoffrey::0000-0003-2597-8534
dc.contributor.orcidimecvan Setten, Michiel::0000-0003-0557-5260
dc.date.accessioned2023-08-02T12:27:12Z
dc.date.available2023-06-11T19:49:45Z
dc.date.available2023-08-02T12:27:12Z
dc.date.embargo2023-04-22
dc.date.issued2023
dc.identifier.doi10.3390/molecules28093649
dc.identifier.issn1420-3049
dc.identifier.pmidMEDLINE:37175062
dc.identifier.urihttps://imec-publications.be/handle/20.500.12860/41710
dc.publisherMDPI
dc.source.beginpageArt. 3649
dc.source.endpagena
dc.source.issue9
dc.source.journalMOLECULES
dc.source.numberofpages13
dc.source.volume28
dc.subject.keywordsDENSITY-FUNCTIONAL THEORY
dc.subject.keywordsZETA VALENCE QUALITY
dc.subject.keywordsGAUSSIAN-BASIS SETS
dc.subject.keywordsELECTRONIC-STRUCTURE
dc.subject.keywordsATOMS LI
dc.subject.keywordsDFT
dc.subject.keywordsENTHALPIES
dc.subject.keywordsDEPOSITION
dc.subject.keywordsDESIGN
dc.subject.keywordsTHERMOCHEMISTRY
dc.title

Benchmarking First-Principles Reaction Equilibrium Composition Prediction

dc.typeJournal article
dspace.entity.typePublication
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