Quantum mechanical analysis of halogen-based ionic liquid crystal [C12MIM.X(where X = Cl, Br)] molecules

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL Molecular Simulation Pub Date : 2024-01-31 DOI:10.1080/08927022.2024.2307521

Varsha Gautam, Shivani Chaudhary, Jitendra Kumar, Devendra Singh, Devesh Kumar

引用次数: 0

Abstract

The electrical and non-linear optical characteristics of 1-dodecyl 3-methyl-imidazolium chloride (C12MIM.Cl or DDMIM.Cl) and 1-dodecyl 3-methyl-imidazolium bromide (C12MIM.Br or DDMIM.Br) ionic liq...

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卤基离子液晶 [C12MIM.X（其中 X = Cl、Br）] 分子的量子力学分析

1- 十二烷基-3-甲基咪唑氯化物（C12MIM.Cl 或 DDMIM.Cl）和 1- 十二烷基-3-甲基咪唑溴化物（C12MIM.Br 或 DDMIM.Br）离子液体的电学和非线性光学特性，以及它们的化学性质。

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

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.