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通过π-π堆叠自组装大环低聚呋喃以创建新型有机纳米管：一项计算研究

IF 1.9 4区 化学 Q4 CHEMISTRY, PHYSICAL
Molecular Simulation Pub Date : 2023-12-08 DOI:10.1080/08927022.2023.2286997
Hamid Reza Masoodi, Sotoodeh Bagheri, Masoud Rohani Moghadam
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引用次数: 0

摘要

本手稿从理论上研究了 6CF 大环低聚呋喃在制造新型纳米管方面的潜在用途。其能量、电子、结构和拓扑特性 ...
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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Self-assembly of macrocyclic oligofurans to create novel organic nanotubes through π–π stacking: a computational study
In this manuscript, the potential utility of 6CF macrocyclic oligofuran is theoretically investigated to create novel nanotubes. The energetic, electronic, structural and topological properties of ...
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来源期刊
Molecular Simulation
Molecular Simulation 化学-物理：原子、分子和化学物理
CiteScore
3.80
自引率
9.50%
发文量
128
审稿时长
3.1 months
期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.
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