Static- and frequency-dependent NLO properties of dithienothiophene and thienothiophene bridges — A computational investigation
IF 2.4
Q3 Computer Science
Journal of Theoretical & Computational Chemistry
Pub Date : 2020-07-24
DOI:10.1142/s0219633620500182
引用次数: 3
Abstract
We have explored detailed linear and nonlinear optical properties of push-pull systems bearing thienothiophene and dithienothiophene spacers. By using density functional theory (DFT), frequency-dep...二噻吩并噻吩和噻吩并噻吩桥的静态和频率相关非线性光学性质——计算研究
我们详细探讨了含噻吩和二噻吩隔片的推挽系统的线性和非线性光学性质。利用密度泛函理论(DFT)，得到了一种频率深度分析方法。
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
CiteScore
1.70
自引率
0.00%
发文量
0
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.
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