{"title":"富勒烯纳米结构衍生物在有机光伏电池中能量转换率的理论阐明。密度泛函理论研究","authors":"Nadjet Deddouche, H. Chemouri","doi":"10.1142/s021963362050025x","DOIUrl":null,"url":null,"abstract":"A comparative theoretical study of the kinetics of the Diels–Alder (DA) reaction between empty fullerene (C60) and lithium ion encapsulated fullerene (Li+@C60) with 1,3 cyclohexadiene (C6H8) was ca...","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4000,"publicationDate":"2020-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1142/s021963362050025x","citationCount":"0","resultStr":"{\"title\":\"Theoretical elucidation of the energy conversion rate in organic photovoltaic cells of the fullerene nanostructure derivatives. A density functional theory study\",\"authors\":\"Nadjet Deddouche, H. Chemouri\",\"doi\":\"10.1142/s021963362050025x\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"A comparative theoretical study of the kinetics of the Diels–Alder (DA) reaction between empty fullerene (C60) and lithium ion encapsulated fullerene (Li+@C60) with 1,3 cyclohexadiene (C6H8) was ca...\",\"PeriodicalId\":49976,\"journal\":{\"name\":\"Journal of Theoretical & Computational Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2020-08-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1142/s021963362050025x\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Theoretical & Computational Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1142/s021963362050025x\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Computer Science\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Theoretical & Computational Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1142/s021963362050025x","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Computer Science","Score":null,"Total":0}
Theoretical elucidation of the energy conversion rate in organic photovoltaic cells of the fullerene nanostructure derivatives. A density functional theory study
A comparative theoretical study of the kinetics of the Diels–Alder (DA) reaction between empty fullerene (C60) and lithium ion encapsulated fullerene (Li+@C60) with 1,3 cyclohexadiene (C6H8) was ca...
期刊介绍：
The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry.
JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem.
Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.
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