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College of Natural Sciences(자연과학대학)Dept. of Chemistry(화학과)CH-Journal Papers(저널논문)

2023 Roadmap on molecular modelling of electrochemical energy materials

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dc.contributor.authorZhang, Chaoko
dc.contributor.authorCheng, Junko
dc.contributor.authorChen, Yimingko
dc.contributor.authorChan, Maria K. Y.ko
dc.contributor.authorCai, Qiongko
dc.contributor.authorCarvalho, Rodrigo P.ko
dc.contributor.authorMarchiori, Cleber F. N.ko
dc.contributor.authorBrandell, Danielko
dc.contributor.authorAraujo, C. Moysesko
dc.contributor.authorChen, Mingko
dc.contributor.authorJi, Xiangyuko
dc.contributor.authorFeng, Guangko
dc.contributor.authorGoloviznina, Katerynako
dc.contributor.authorServa, Alessandrako
dc.contributor.authorSalanne, Mathieuko
dc.contributor.authorMandai, Toshihikoko
dc.contributor.authorHosaka, Tomookiko
dc.contributor.authorAlhanash, Mirnako
dc.contributor.authorJohansson, Patrikko
dc.contributor.authorQiu, Yun-Zeko
dc.contributor.authorXiao, Haiko
dc.contributor.authorEikerling, Michaelko
dc.contributor.authorJinnouchi, Ryosukeko
dc.contributor.authorMelander, Marko M.ko
dc.contributor.authorKastlunger, Georgko
dc.contributor.authorBouzid, Assilko
dc.contributor.authorPasquarello, Alfredoko
dc.contributor.authorShin, Seung-Jaeko
dc.contributor.authorKim, Minho M.ko
dc.contributor.authorKim, Hyungjunko
dc.contributor.authorSchwarz, Kathleenko
dc.contributor.authorSundararaman, Ravishankarko
dc.date.accessioned2023-11-14T02:02:09Z-
dc.date.available2023-11-14T02:02:09Z-
dc.date.created2023-11-14-
dc.date.created2023-11-14-
dc.date.created2023-11-14-
dc.date.issued2023-10-
dc.identifier.citationJOURNAL OF PHYSICS-ENERGY, v.5, no.4-
dc.identifier.issn2515-7655-
dc.identifier.urihttp://hdl.handle.net/10203/314560-
dc.description.abstractNew materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as empowered by machine learning techniques can help us to understand, control and design electrochemical energy materials at atomistic precision. Therefore, this roadmap, which is a collection of authoritative opinions, serves as a gateway for both the experts and the beginners to have a quick overview of the current status and corresponding challenges in molecular modelling of electrochemical energy materials for batteries, supercapacitors, CO2 reduction reaction, and fuel cell applications.-
dc.languageEnglish-
dc.publisherIOP Publishing Ltd-
dc.title2023 Roadmap on molecular modelling of electrochemical energy materials-
dc.typeArticle-
dc.identifier.wosid001090149100001-
dc.identifier.scopusid2-s2.0-85177181901-
dc.type.rimsART-
dc.citation.volume5-
dc.citation.issue4-
dc.citation.publicationnameJOURNAL OF PHYSICS-ENERGY-
dc.identifier.doi10.1088/2515-7655/acfe9b-
dc.contributor.localauthorKim, Hyungjun-
dc.contributor.nonIdAuthorZhang, Chao-
dc.contributor.nonIdAuthorCheng, Jun-
dc.contributor.nonIdAuthorChen, Yiming-
dc.contributor.nonIdAuthorChan, Maria K. Y.-
dc.contributor.nonIdAuthorCai, Qiong-
dc.contributor.nonIdAuthorCarvalho, Rodrigo P.-
dc.contributor.nonIdAuthorMarchiori, Cleber F. N.-
dc.contributor.nonIdAuthorBrandell, Daniel-
dc.contributor.nonIdAuthorAraujo, C. Moyses-
dc.contributor.nonIdAuthorChen, Ming-
dc.contributor.nonIdAuthorJi, Xiangyu-
dc.contributor.nonIdAuthorFeng, Guang-
dc.contributor.nonIdAuthorGoloviznina, Kateryna-
dc.contributor.nonIdAuthorServa, Alessandra-
dc.contributor.nonIdAuthorSalanne, Mathieu-
dc.contributor.nonIdAuthorMandai, Toshihiko-
dc.contributor.nonIdAuthorHosaka, Tomooki-
dc.contributor.nonIdAuthorAlhanash, Mirna-
dc.contributor.nonIdAuthorJohansson, Patrik-
dc.contributor.nonIdAuthorQiu, Yun-Ze-
dc.contributor.nonIdAuthorXiao, Hai-
dc.contributor.nonIdAuthorEikerling, Michael-
dc.contributor.nonIdAuthorJinnouchi, Ryosuke-
dc.contributor.nonIdAuthorMelander, Marko M.-
dc.contributor.nonIdAuthorKastlunger, Georg-
dc.contributor.nonIdAuthorBouzid, Assil-
dc.contributor.nonIdAuthorPasquarello, Alfredo-
dc.contributor.nonIdAuthorKim, Minho M.-
dc.contributor.nonIdAuthorSchwarz, Kathleen-
dc.contributor.nonIdAuthorSundararaman, Ravishankar-
dc.description.isOpenAccessN-
dc.type.journalArticleArticle-
dc.subject.keywordAuthorelectrochemical interfaces-
dc.subject.keywordAuthordensity-functional theory-
dc.subject.keywordAuthormolecular dynamics simulation-
dc.subject.keywordAuthorelectrochemical energy storage-
dc.subject.keywordAuthormachine learning-
dc.subject.keywordAuthorelectrocatalysis-
dc.subject.keywordPlusDENSITY-FUNCTIONAL THEORY-
dc.subject.keywordPlusORGANIC ELECTRODE MATERIALS-
dc.subject.keywordPlusSINGLE-ATOM CATALYSTS-
dc.subject.keywordPlusSTRUCTURE-PROPERTY RELATIONSHIPS-
dc.subject.keywordPlusDOUBLE-LAYER-
dc.subject.keywordPlusIONIC LIQUIDS-
dc.subject.keywordPlusCO2 REDUCTION-
dc.subject.keywordPlus1ST-PRINCIPLES SIMULATION-
dc.subject.keywordPlusDYNAMICS SIMULATIONS-
dc.subject.keywordPlusREACTION-MECHANISMS-
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CH-Journal Papers(저널논문)
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