Optimized coordinates of ILs

NIAID Data Ecosystem2026-05-10 收录

离子液体微观结构

计算化学分子坐标

数据链接：

https://figshare.com/articles/dataset/Optimized_coordinates_of_ILs/30748610 数据链接链接失效反馈

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资源简介：

This folder contains data of optimized electronic structures ( XYZ coordinates) of quaternary ammonium ionic liquids.

创建时间：

2025-12-01

When like-charged ions attract: How OH-defects influence the size and distribution of cationic clusters in ionic liquids

离子液体微观结构

氢键调控

This study will probe the liquid nanostructures of mixtures of two ionic liquids, 4-(hydroxybutyl)pyridinium-bis(trifluorosulfonyl)-imide ([HOC4Py]NTf2) and pentylpyridinium-bis(trifluorosulfonyl)imid

DataCite Commons2020-07-30 更新120

NaCl force field study: All the radial distribution functions and final configurations (PDB)

分子动力学力场

离子液体微观结构

The package contains all the radial distribution functions and final configurations (PDB) from our NaCl force field study Systematic comparison of force fields for microscopic simulations of NaCl

NIAID Data Ecosystem80

Solid-State Structures of Double-Long-Chain Imidazolium Ionic Liquids: Influence of Anion Shape on Cation Geometry and Crystal Packing

离子液体微观结构

晶体工程

The syntheses and solid-state structures of a series of imidazolium (IM) salt-based, double C12 alkyl chain functionalized ionic liquids, namely, [C12C12IM][A], where the anion A is I−, I3−, I5−, N(CN

Figshare2016-02-23 更新50

Ions at the Surface of a Room-Temperature Ionic Liquid

离子液体微观结构

表面分子取向分析

The orientation and interfacial location of both the cation and anion of the ionic liquids 1-butyl-3-methylimidazolium methyl sulfate and 1-butyl-3-methylimidazolium methanesulfonate have been determi

NIAID Data Ecosystem100

D11.1- KTH transnational access success story

离子液体微观结构

计算化学

This deliverable is about a successful collaboration between Dr. Kęstutis Aidas and Dr. Dovilė Lengvinaitė from the Vilnius University (Lithuania), and prof. Aatto Laaksonen, from the Stockholm Univer

DataCite Commons2024-03-28 更新50

Optimized coordinates of ILs

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