{"id":"https://openalex.org/W4385759086","doi":"https://doi.org/10.1021/acs.jcim.3c00786","title":"Intermolecular 3D-MoRSE Descriptors for Fast and Accurate Prediction of Electronic Couplings in Organic Semiconductors","display_name":"Intermolecular 3D-MoRSE Descriptors for Fast and Accurate Prediction of Electronic Couplings in Organic Semiconductors","publication_year":2023,"publication_date":"2023-08-11","ids":{"openalex":"https://openalex.org/W4385759086","doi":"https://doi.org/10.1021/acs.jcim.3c00786","pmid":"https://pubmed.ncbi.nlm.nih.gov/37566518"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00786","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00786","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5102645915","display_name":"Jiacheng Ma","orcid":null},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiacheng Ma","raw_affiliation_strings":["Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074169658","display_name":"Zhenya Du","orcid":null},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]},{"id":"https://openalex.org/I4210156464","display_name":"Anhui Xinhua University","ror":"https://ror.org/053d7x641","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210156464"]},{"id":"https://openalex.org/I4400573165","display_name":"Guangzhou Xinhua University","ror":"https://ror.org/0068n3903","country_code":null,"type":"education","lineage":["https://openalex.org/I4400573165"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhenya Du","raw_affiliation_strings":["Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","Guangzhou Xinhua University, Guangzhou 510520, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]},{"raw_affiliation_string":"Guangzhou Xinhua University, Guangzhou 510520, China","institution_ids":["https://openalex.org/I4210156464","https://openalex.org/I4400573165"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104155176","display_name":"Zhanpeng Lei","orcid":null},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhanpeng Lei","raw_affiliation_strings":["Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006022625","display_name":"Lewen Wang","orcid":"https://orcid.org/0000-0002-4627-6462"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lewen Wang","raw_affiliation_strings":["Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102399025","display_name":"Yinye Yu","orcid":null},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]},{"id":"https://openalex.org/I4210123021","display_name":"Chongqing Institute of Green and Intelligent Technology","ror":"https://ror.org/031npqv35","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210123021"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yinye Yu","raw_affiliation_strings":["Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","Micro-Nano Manufacturing and System Integration Center, Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, Chongqing 400714, China","University of Chinese Academy of Sciences, Beijing 100049, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]},{"raw_affiliation_string":"Micro-Nano Manufacturing and System Integration Center, Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, Chongqing 400714, China","institution_ids":["https://openalex.org/I4210123021"]},{"raw_affiliation_string":"University of Chinese Academy of Sciences, Beijing 100049, China","institution_ids":["https://openalex.org/I4210165038"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5092169926","display_name":"Xin Ye","orcid":null},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xin Ye","raw_affiliation_strings":["Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112241650","display_name":"Wen Ou","orcid":"https://orcid.org/0009-0001-0818-3388"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wen Ou","raw_affiliation_strings":["Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001572397","display_name":"Xingzhan Wei","orcid":"https://orcid.org/0000-0003-4469-6639"},"institutions":[{"id":"https://openalex.org/I4210123021","display_name":"Chongqing Institute of Green and Intelligent Technology","ror":"https://ror.org/031npqv35","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210123021"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xingzhan Wei","raw_affiliation_strings":["Micro-Nano Manufacturing and System Integration Center, Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, Chongqing 400714, China"],"raw_orcid":"https://orcid.org/0000-0003-4469-6639","affiliations":[{"raw_affiliation_string":"Micro-Nano Manufacturing and System Integration Center, Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, Chongqing 400714, China","institution_ids":["https://openalex.org/I4210123021"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090116522","display_name":"Bin Ai","orcid":"https://orcid.org/0000-0001-8099-5789"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Bin Ai","raw_affiliation_strings":["Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5052814903","display_name":"Yecheng Zhou","orcid":"https://orcid.org/0000-0001-8222-7193"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yecheng Zhou","raw_affiliation_strings":["Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China"],"raw_orcid":"https://orcid.org/0000-0001-8222-7193","affiliations":[{"raw_affiliation_string":"Guangzhou Key Laboratory of Flexible Electronic Materials and Wearable Devices, School of Material Science and Engineering, Sun Yat-sen University, Guangzhou 510006, China","institution_ids":["https://openalex.org/I157773358"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5052814903"],"corresponding_institution_ids":["https://openalex.org/I157773358"],"apc_list":null,"apc_paid":null,"fwci":0.6535,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.6207046,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"63","issue":"16","first_page":"5089","last_page":"5096"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9995999932289124,"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":0.9995999932289124,"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/T10660","display_name":"Conducting polymers and applications","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/2507","display_name":"Polymers and Plastics"},"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/T10045","display_name":"Organic Electronics and Photovoltaics","score":0.998199999332428,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/intermolecular-force","display_name":"Intermolecular force","score":0.8752591609954834},{"id":"https://openalex.org/keywords/stacking","display_name":"Stacking","score":0.7650688886642456},{"id":"https://openalex.org/keywords/organic-semiconductor","display_name":"Organic semiconductor","score":0.7358850836753845},{"id":"https://openalex.org/keywords/semiconductor","display_name":"Semiconductor","score":0.6167523264884949},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.5228662490844727},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.496768057346344},{"id":"https://openalex.org/keywords/coupling","display_name":"Coupling (piping)","score":0.47942203283309937},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.45391610264778137},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3803781270980835},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3651005029678345},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.33524075150489807},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.29166746139526367},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.258016973733902},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1814475655555725},{"id":"https://openalex.org/keywords/optoelectronics","display_name":"Optoelectronics","score":0.13498815894126892},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08853602409362793}],"concepts":[{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.8752591609954834},{"id":"https://openalex.org/C33347731","wikidata":"https://www.wikidata.org/wiki/Q285210","display_name":"Stacking","level":2,"score":0.7650688886642456},{"id":"https://openalex.org/C94003879","wikidata":"https://www.wikidata.org/wiki/Q1933714","display_name":"Organic semiconductor","level":2,"score":0.7358850836753845},{"id":"https://openalex.org/C108225325","wikidata":"https://www.wikidata.org/wiki/Q11456","display_name":"Semiconductor","level":2,"score":0.6167523264884949},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5228662490844727},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.496768057346344},{"id":"https://openalex.org/C131584629","wikidata":"https://www.wikidata.org/wiki/Q4308705","display_name":"Coupling (piping)","level":2,"score":0.47942203283309937},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.45391610264778137},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3803781270980835},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3651005029678345},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.33524075150489807},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.29166746139526367},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.258016973733902},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1814475655555725},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.13498815894126892},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08853602409362793},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012666","descriptor_name":"Semiconductors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012666","descriptor_name":"Semiconductors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012666","descriptor_name":"Semiconductors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c00786","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00786","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:37566518","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37566518","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure","score":0.5199999809265137}],"awards":[{"id":"https://openalex.org/G2500701075","display_name":null,"funder_award_id":"61774171","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6996988172","display_name":null,"funder_award_id":"22103097","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7202741112","display_name":null,"funder_award_id":"2017YFE0131900","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W1989644217","https://openalex.org/W1991188918","https://openalex.org/W1991619291","https://openalex.org/W1992354938","https://openalex.org/W2022914117","https://openalex.org/W2023949702","https://openalex.org/W2059012662","https://openalex.org/W2064521809","https://openalex.org/W2068186277","https://openalex.org/W2079488141","https://openalex.org/W2106711539","https://openalex.org/W2333719927","https://openalex.org/W2514118937","https://openalex.org/W2518907171","https://openalex.org/W2771888471","https://openalex.org/W2903438408","https://openalex.org/W2949801754","https://openalex.org/W2969286367","https://openalex.org/W3044803442","https://openalex.org/W3138383356","https://openalex.org/W3159064237","https://openalex.org/W3175602552","https://openalex.org/W3179990387","https://openalex.org/W3199907816","https://openalex.org/W3209495325","https://openalex.org/W4200204269"],"related_works":["https://openalex.org/W4242938564","https://openalex.org/W2884579710","https://openalex.org/W4220808335","https://openalex.org/W4385759086","https://openalex.org/W2100606224","https://openalex.org/W3212027683","https://openalex.org/W2735262513","https://openalex.org/W4383314103","https://openalex.org/W2909018882","https://openalex.org/W3215742354"],"abstract_inverted_index":{"The":[0],"theoretical":[1],"rational":[2],"design":[3],"of":[4,14,70,81,93,124],"organic":[5,15,125],"semiconductors":[6,16],"faces":[7],"an":[8],"obstacle":[9],"in":[10,84],"that":[11],"the":[12,107,115],"performance":[13],"depends":[17],"very":[18],"much":[19],"on":[20,103],"their":[21],"stacking":[22],"and":[23,53,78,87,99,122],"local":[24],"morphology":[25],"(for":[26],"example,":[27],"phase":[28],"domains),":[29],"which":[30],"involves":[31],"numerous":[32],"molecules.":[33],"Simulation":[34],"becomes":[35],"computationally":[36],"expensive":[37],"as":[38],"intermolecular":[39,57,72],"electronic":[40,58,82,104],"couplings":[41,83,105],"have":[42],"to":[43],"be":[44],"calculated":[45],"from":[46],"density":[47],"functional":[48],"theory.":[49],"Therefore,":[50],"developing":[51,67],"fast":[52,77],"accurate":[54,79],"methods":[55],"for":[56,117],"coupling":[59],"estimation":[60],"is":[61],"essential.":[62],"In":[63],"this":[64],"work,":[65],"by":[66],"a":[68],"series":[69],"new":[71],"3D":[73],"descriptors,":[74],"we":[75],"achieved":[76],"prediction":[80,102],"both":[85],"crystalline":[86],"amorphous":[88],"thin":[89],"films.":[90],"Three":[91],"groups":[92],"developed":[94],"descriptors":[95],"could":[96],"perform":[97],"faster":[98],"higher":[100],"accuracy":[101],"than":[106],"most":[108],"advanced":[109],"state-of-the-art":[110],"descriptors.":[111],"This":[112],"work":[113],"paves":[114],"way":[116],"large-scale":[118],"simulations,":[119],"high-throughput":[120],"calculations,":[121],"screening":[123],"semiconductors.":[126]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}