{"id":"https://openalex.org/W4409154685","doi":"https://doi.org/10.1038/s41524-025-01590-w","title":"Identifying MOFs for electrochemical energy storage via density functional theory and machine learning","display_name":"Identifying MOFs for electrochemical energy storage via density functional theory and machine learning","publication_year":2025,"publication_date":"2025-04-03","ids":{"openalex":"https://openalex.org/W4409154685","doi":"https://doi.org/10.1038/s41524-025-01590-w"},"language":"en","primary_location":{"id":"doi:10.1038/s41524-025-01590-w","doi":"https://doi.org/10.1038/s41524-025-01590-w","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s41524-025-01590-w","pdf_url":"https://www.nature.com/articles/s41524-025-01590-w.pdf","source":{"id":"https://openalex.org/S4210232664","display_name":"npj Computational Materials","issn_l":"2057-3960","issn":["2057-3960"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-a","jufo-1","norway-1","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"npj Computational Materials","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.nature.com/articles/s41524-025-01590-w.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101797179","display_name":"Tian Shi Sun","orcid":"https://orcid.org/0000-0001-8792-1723","observed_orcids":["https://orcid.org/0000-0001-8792-1723"]},"institutions":[{"id":"https://openalex.org/I4391767933","display_name":"State Key Laboratory of Coal Combustion","ror":"https://ror.org/03y1aw075","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4391767933","https://openalex.org/I47720641"]},{"id":"https://openalex.org/I47720641","display_name":"Huazhong University of Science and Technology","ror":"https://ror.org/00p991c53","country_code":"CN","type":"education","lineage":["https://openalex.org/I47720641"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tian Sun","raw_affiliation_strings":["State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan, China","institution_ids":["https://openalex.org/I4391767933","https://openalex.org/I47720641"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087451020","display_name":"Zhenxiang Wang","orcid":"https://orcid.org/0000-0001-9463-3885","observed_orcids":["https://orcid.org/0000-0001-9463-3885"]},"institutions":[{"id":"https://openalex.org/I4391767933","display_name":"State Key Laboratory of Coal Combustion","ror":"https://ror.org/03y1aw075","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4391767933","https://openalex.org/I47720641"]},{"id":"https://openalex.org/I47720641","display_name":"Huazhong University of Science and Technology","ror":"https://ror.org/00p991c53","country_code":"CN","type":"education","lineage":["https://openalex.org/I47720641"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhenxiang Wang","raw_affiliation_strings":["State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan, China","institution_ids":["https://openalex.org/I4391767933","https://openalex.org/I47720641"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067175865","display_name":"Liang Zeng","orcid":"https://orcid.org/0000-0003-0085-9387","observed_orcids":["https://orcid.org/0000-0003-0085-9387"]},"institutions":[{"id":"https://openalex.org/I4391767933","display_name":"State Key Laboratory of Coal Combustion","ror":"https://ror.org/03y1aw075","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4391767933","https://openalex.org/I47720641"]},{"id":"https://openalex.org/I47720641","display_name":"Huazhong University of Science and Technology","ror":"https://ror.org/00p991c53","country_code":"CN","type":"education","lineage":["https://openalex.org/I47720641"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Liang Zeng","raw_affiliation_strings":["State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan, China","institution_ids":["https://openalex.org/I4391767933","https://openalex.org/I47720641"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5084706385","display_name":"Guang Feng","orcid":"https://orcid.org/0000-0001-6659-9181","observed_orcids":["https://orcid.org/0000-0001-6659-9181"]},"institutions":[{"id":"https://openalex.org/I4391767933","display_name":"State Key Laboratory of Coal Combustion","ror":"https://ror.org/03y1aw075","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4391767933","https://openalex.org/I47720641"]},{"id":"https://openalex.org/I47720641","display_name":"Huazhong University of Science and Technology","ror":"https://ror.org/00p991c53","country_code":"CN","type":"education","lineage":["https://openalex.org/I47720641"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Guang Feng","raw_affiliation_strings":["Nanointerface Center for Energy, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan, China","State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Nanointerface Center for Energy, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan, China","institution_ids":["https://openalex.org/I47720641"]},{"raw_affiliation_string":"State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology (HUST), Wuhan, China","institution_ids":["https://openalex.org/I4391767933","https://openalex.org/I47720641"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5084706385"],"corresponding_institution_ids":["https://openalex.org/I4391767933","https://openalex.org/I47720641"],"apc_list":{"value":3490,"currency":"USD","value_usd":3490},"apc_paid":{"value":3490,"currency":"USD","value_usd":3490},"fwci":12.2101,"has_fulltext":true,"cited_by_count":68,"citation_normalized_percentile":{"value":0.99539802,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"11","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9185000061988831,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9185000061988831,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.058800000697374344,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10179","display_name":"Supercapacitor Materials and Fabrication","score":0.006500000134110451,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/metal-organic-frameworks","display_name":"metal-organic frameworks","score":1.0},{"id":"https://openalex.org/keywords/electrochemical-energy-storage","display_name":"electrochemical energy storage","score":0.9929999709129333},{"id":"https://openalex.org/keywords/electrode-materials","display_name":"electrode materials","score":0.8539999723434448},{"id":"https://openalex.org/keywords/mof-screening","display_name":"MOF screening","score":0.7879999876022339},{"id":"https://openalex.org/keywords/conductivity","display_name":"conductivity","score":0.5600000023841858},{"id":"https://openalex.org/keywords/structural-stability","display_name":"structural stability","score":0.8130000233650208},{"id":"https://openalex.org/keywords/redox-reactivity","display_name":"redox reactivity","score":0.925000011920929},{"id":"https://openalex.org/keywords/structural-features","display_name":"structural features","score":0.5170000195503235},{"id":"https://openalex.org/keywords/machine-learning","display_name":"machine learning","score":0.42899999022483826},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"density functional theory","score":0.7279999852180481}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6757552027702332},{"id":"https://openalex.org/C2993969710","wikidata":"https://www.wikidata.org/wiki/Q837718","display_name":"Electrochemical energy storage","level":5,"score":0.6104174256324768},{"id":"https://openalex.org/C73916439","wikidata":"https://www.wikidata.org/wiki/Q837718","display_name":"Energy storage","level":3,"score":0.5725579857826233},{"id":"https://openalex.org/C52859227","wikidata":"https://www.wikidata.org/wiki/Q7877","display_name":"Electrochemistry","level":3,"score":0.4950782358646393},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4452129304409027},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.3700348734855652},{"id":"https://openalex.org/C6585489","wikidata":"https://www.wikidata.org/wiki/Q754523","display_name":"Supercapacitor","level":4,"score":0.23199498653411865},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.22254547476768494},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.15032213926315308},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.11518865823745728},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.08857044577598572},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.07771092653274536},{"id":"https://openalex.org/C163258240","wikidata":"https://www.wikidata.org/wiki/Q25342","display_name":"Power (physics)","level":2,"score":0.0},{"id":"https://openalex.org/C17525397","wikidata":"https://www.wikidata.org/wiki/Q176140","display_name":"Electrode","level":2,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1038/s41524-025-01590-w","doi":"https://doi.org/10.1038/s41524-025-01590-w","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s41524-025-01590-w","pdf_url":"https://www.nature.com/articles/s41524-025-01590-w.pdf","source":{"id":"https://openalex.org/S4210232664","display_name":"npj Computational Materials","issn_l":"2057-3960","issn":["2057-3960"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-a","jufo-1","norway-1","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"npj Computational Materials","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:945482f0985944c88acf3c72cdeac4df","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/945482f0985944c88acf3c72cdeac4df","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"npj Computational Materials, Vol 11, Iss 1, Pp 1-15 (2025)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1038/s41524-025-01590-w","doi":"https://doi.org/10.1038/s41524-025-01590-w","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s41524-025-01590-w","pdf_url":"https://www.nature.com/articles/s41524-025-01590-w.pdf","source":{"id":"https://openalex.org/S4210232664","display_name":"npj Computational Materials","issn_l":"2057-3960","issn":["2057-3960"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-a","jufo-1","norway-1","oarl","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"npj Computational Materials","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.8485000133514404}],"study_designs":[],"awards":[{"id":"https://openalex.org/G1353056023","display_name":null,"funder_award_id":"T2325012","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G1764761981","display_name":null,"funder_award_id":"T2325012, 92472109","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G521869809","display_name":null,"funder_award_id":"92472109","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4409154685.pdf","grobid_xml":"https://content.openalex.org/works/W4409154685.grobid-xml"},"referenced_works_count":189,"referenced_works":["https://openalex.org/W617139115","https://openalex.org/W1949231392","https://openalex.org/W1963883777","https://openalex.org/W1980203429","https://openalex.org/W1982464245","https://openalex.org/W1986238480","https://openalex.org/W1989670962","https://openalex.org/W1992985800","https://openalex.org/W2002016471","https://openalex.org/W2011327487","https://openalex.org/W2017751495","https://openalex.org/W2034097448","https://openalex.org/W2053328406","https://openalex.org/W2084221032","https://openalex.org/W2085448972","https://openalex.org/W2092443560","https://openalex.org/W2093710037","https://openalex.org/W2094145140","https://openalex.org/W2115010843","https://openalex.org/W2122111042","https://openalex.org/W2139212933","https://openalex.org/W2142841029","https://openalex.org/W2144513053","https://openalex.org/W2148721898","https://openalex.org/W2149706766","https://openalex.org/W2159357141","https://openalex.org/W2163535530","https://openalex.org/W2171834433","https://openalex.org/W2219140017","https://openalex.org/W2230127221","https://openalex.org/W2239476714","https://openalex.org/W2277238745","https://openalex.org/W2278970271","https://openalex.org/W2292820216","https://openalex.org/W2304767338","https://openalex.org/W2320504270","https://openalex.org/W2320799482","https://openalex.org/W2324930583","https://openalex.org/W2333890779","https://openalex.org/W2334217260","https://openalex.org/W2426516064","https://openalex.org/W2509907061","https://openalex.org/W2514123320","https://openalex.org/W2531080479","https://openalex.org/W2557878600","https://openalex.org/W2559757410","https://openalex.org/W2565212977","https://openalex.org/W2599075544","https://openalex.org/W2606318172","https://openalex.org/W2626778328","https://openalex.org/W2734256217","https://openalex.org/W2735584884","https://openalex.org/W2742835787","https://openalex.org/W2749580687","https://openalex.org/W2753377532","https://openalex.org/W2756398738","https://openalex.org/W2756472487","https://openalex.org/W2766856748","https://openalex.org/W2776793436","https://openalex.org/W2783681554","https://openalex.org/W2787607668","https://openalex.org/W2787766079","https://openalex.org/W2790308498","https://openalex.org/W2800710050","https://openalex.org/W2805360685","https://openalex.org/W2810788151","https://openalex.org/W2883218326","https://openalex.org/W2884901824","https://openalex.org/W2885571382","https://openalex.org/W2890019883","https://openalex.org/W2894490066","https://openalex.org/W2895970620","https://openalex.org/W2900777486","https://openalex.org/W2907178635","https://openalex.org/W2910111753","https://openalex.org/W2919129215","https://openalex.org/W2929545533","https://openalex.org/W2936961411","https://openalex.org/W2945288028","https://openalex.org/W2949095042","https://openalex.org/W2960059926","https://openalex.org/W2968923792","https://openalex.org/W2972418846","https://openalex.org/W2979436649","https://openalex.org/W2982681138","https://openalex.org/W2983028326","https://openalex.org/W2990368804","https://openalex.org/W2992843173","https://openalex.org/W2995583187","https://openalex.org/W2995750797","https://openalex.org/W2997143994","https://openalex.org/W2999871765","https://openalex.org/W3000517402","https://openalex.org/W3000754666","https://openalex.org/W3005809558","https://openalex.org/W3006087551","https://openalex.org/W3007550778","https://openalex.org/W3013990447","https://openalex.org/W3015879182","https://openalex.org/W3018037055","https://openalex.org/W3023435578","https://openalex.org/W3036902998","https://openalex.org/W3043427262","https://openalex.org/W3046546345","https://openalex.org/W3048660484","https://openalex.org/W3048908832","https://openalex.org/W3080430858","https://openalex.org/W3092834557","https://openalex.org/W3096478584","https://openalex.org/W3098062221","https://openalex.org/W3098836208","https://openalex.org/W3108884590","https://openalex.org/W3109385587","https://openalex.org/W3124183378","https://openalex.org/W3136820943","https://openalex.org/W3137325668","https://openalex.org/W3143460494","https://openalex.org/W3145004599","https://openalex.org/W3151846649","https://openalex.org/W3153104937","https://openalex.org/W3156853828","https://openalex.org/W3159037551","https://openalex.org/W3161795375","https://openalex.org/W3163360581","https://openalex.org/W3163993681","https://openalex.org/W3170657903","https://openalex.org/W3172173665","https://openalex.org/W3174370370","https://openalex.org/W3175436502","https://openalex.org/W3185024652","https://openalex.org/W3191656027","https://openalex.org/W3192257712","https://openalex.org/W3194577753","https://openalex.org/W3200152265","https://openalex.org/W3200417288","https://openalex.org/W3208687975","https://openalex.org/W4206855549","https://openalex.org/W4210494104","https://openalex.org/W4210952225","https://openalex.org/W4211254207","https://openalex.org/W4220743522","https://openalex.org/W4220761288","https://openalex.org/W4220895305","https://openalex.org/W4220954487","https://openalex.org/W4224305610","https://openalex.org/W4225361481","https://openalex.org/W4239510810","https://openalex.org/W4281480249","https://openalex.org/W4291804532","https://openalex.org/W4296612997","https://openalex.org/W4297897182","https://openalex.org/W4305016511","https://openalex.org/W4310288558","https://openalex.org/W4310552606","https://openalex.org/W4315928211","https://openalex.org/W4317565709","https://openalex.org/W4318262876","https://openalex.org/W4319338391","https://openalex.org/W4323655589","https://openalex.org/W4323924421","https://openalex.org/W4324032752","https://openalex.org/W4328050984","https://openalex.org/W4328089012","https://openalex.org/W4362636753","https://openalex.org/W4362639569","https://openalex.org/W4368343148","https://openalex.org/W4377092876","https://openalex.org/W4384923440","https://openalex.org/W4385350343","https://openalex.org/W4386467324","https://openalex.org/W4386564312","https://openalex.org/W4386837370","https://openalex.org/W4387655061","https://openalex.org/W4387661103","https://openalex.org/W4387732808","https://openalex.org/W4387868058","https://openalex.org/W4389452769","https://openalex.org/W4391340177","https://openalex.org/W4393910272","https://openalex.org/W4394714698","https://openalex.org/W4394750162","https://openalex.org/W4394853496","https://openalex.org/W4394918373","https://openalex.org/W4394942429","https://openalex.org/W4398135810","https://openalex.org/W4399290669","https://openalex.org/W4399778030","https://openalex.org/W4400657280","https://openalex.org/W4401682260"],"related_works":["https://openalex.org/W7204621204","https://openalex.org/W4398135810","https://openalex.org/W7202162768","https://openalex.org/W6889463618","https://openalex.org/W4413983733","https://openalex.org/W4414161923","https://openalex.org/W4394643577","https://openalex.org/W2884901824","https://openalex.org/W3126947968","https://openalex.org/W7042771331"],"abstract_inverted_index":{"Electrochemical":[0],"energy":[1,12],"storage":[2],"(EES)":[3],"systems":[4],"demand":[5],"electrode":[6,23],"materials":[7],"with":[8,28],"high":[9,29,31],"power":[10],"density,":[11,13],"and":[14,33,56,95,122,139],"long":[15],"cycle":[16],"life.":[17],"Metal-organic":[18],"frameworks":[19],"(MOFs)":[20],"are":[21,37,128],"promising":[22],"materials,":[24],"while":[25],"new":[26],"MOFs":[27,55,71,98,127],"conductivity,":[30,93],"stability,":[32,94],"abundant":[34],"redox-reactive":[35],"sites":[36],"demanded":[38],"to":[39,107,141],"meet":[40],"the":[41,61,81,92,105,131,134,144,147],"growing":[42],"needs":[43],"of":[44,54,83,97,115,137,149],"EES.":[45],"Density":[46],"Functional":[47],"Theory":[48],"(DFT)":[49],"could":[50],"calculate":[51],"these":[52],"properties":[53],"provide":[57],"atomic-level":[58],"insights":[59],"into":[60],"mechanisms,":[62],"based":[63,85],"on":[64,86,91],"which":[65],"machine":[66],"learning":[67],"(ML)":[68],"can":[69],"screen":[70],"for":[72],"EES":[73,100],"efficiently.":[74],"In":[75],"this":[76],"review,":[77],"we":[78,103],"first":[79],"review":[80,104,132],"exploration":[82],"mechanisms":[84],"DFT":[87,138],"calculations.":[88],"We":[89],"focus":[90],"reactivity":[96],"in":[99,110,125,146],"systems.":[101],"Then,":[102],"steps":[106],"apply":[108],"ML":[109,124,140],"screening":[111,126],"MOFs.":[112,150],"Establishing":[113],"datasets":[114],"MOFs,":[116],"extracting":[117],"features":[118],"from":[119],"MOF":[120],"structure,":[121],"applying":[123],"discussed.":[129],"Finally,":[130],"proposes":[133],"future":[135],"avenue":[136],"make":[142],"up":[143],"gaps":[145],"knowledge":[148]},"counts_by_year":[{"year":2026,"cited_by_count":51},{"year":2025,"cited_by_count":17}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2025-04-05T00:00:00"}