Publication:

Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure Information

Date

2023
Journal article
https://doi.org/10.1021/acs.jcim.2c01502
Simple item page Full metadata Statistics
 
cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.department#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.orcid0000-0003-3775-3578
cris.virtual.orcid0000-0003-0557-5260
cris.virtual.orcid#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtual.orcid0000-0003-2597-8534
cris.virtualsource.department1fd77399-4d0a-4004-8a7f-9634c67c90de
cris.virtualsource.departmentd93563e6-7827-4306-880c-b983e6f3762a
cris.virtualsource.departmentb6eca4ad-66f8-45b2-85cf-789ddcc3ab73
cris.virtualsource.departmente4ac68d7-5930-48b8-86aa-3899f9455539
cris.virtualsource.orcid1fd77399-4d0a-4004-8a7f-9634c67c90de
cris.virtualsource.orcidd93563e6-7827-4306-880c-b983e6f3762a
cris.virtualsource.orcidb6eca4ad-66f8-45b2-85cf-789ddcc3ab73
cris.virtualsource.orcide4ac68d7-5930-48b8-86aa-3899f9455539
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.accessioned2023-07-20T12:01:24Z
dc.date.available2023-03-27T03:48:55Z
dc.date.available2023-07-20T12:01:24Z
dc.date.issued2023
dc.identifier.doi10.1021/acs.jcim.2c01502
dc.identifier.issn1549-9596
dc.identifier.pmidMEDLINE:36864757
dc.identifier.urihttps://imec-publications.be/handle/20.500.12860/41389
dc.publisherAMER CHEMICAL SOC
dc.source.beginpage1454
dc.source.endpage1461
dc.source.issue5
dc.source.journalJOURNAL OF CHEMICAL INFORMATION AND MODELING
dc.source.numberofpages8
dc.source.volume63
dc.subject.keywordsGENERALIZED GRADIENT APPROXIMATION
dc.subject.keywordsPREDICTION
dc.subject.keywordsMECHANICS
dc.subject.keywordsDESIGN
dc.title

Improving Accuracy and Transferability of Machine Learning Chemical Activation Energies by Adding Electronic Structure Information

dc.typeJournal article
dspace.entity.typePublication
Files
Publication available in collections:
Articles