Theoretical elucidation of the energy conversion rate in organic photovoltaic cells of the fullerene nanostructure derivatives. A density functional theory study

IF 2.4 Q3 Computer Science

Journal of Theoretical & Computational Chemistry Pub Date : 2020-08-19 DOI:10.1142/s021963362050025x

Nadjet Deddouche, H. Chemouri

引用次数: 0

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...

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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

对空富勒烯(C60)与锂离子包封富勒烯(Li+@C60)与1,3环己二烯(C6H8)的Diels-Alder (DA)反应动力学进行了比较理论研究。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Theoretical & Computational Chemistry 化学-化学综合

CiteScore

1.70

自引率

0.00%

发文量

审稿时长

3 months

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.