Molecular dynamics in CH3NH3PbCl3

B2FIND2026-04-11 收录

钙钛矿分子动力学

电池材料模拟

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https://b2find.eudat.eu/dataset/40efd5ed-994a-5c00-b9c2-1230e2088b12 数据链接链接失效反馈

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The organic-inorganic perovskites (CH3NH3Pb(Br,Cl,I)3) have been identified as efficient photovoltaic materials. Recent neutron scattering results on powder has shown a strong...

Total Scattering Investigations of Electrolytes for Li/S Batteries – Force Field Assessment of Li-Salt dependent sparingly solvating Electrolytes

电池电解质

电池材料模拟

This study aims to advance the understanding of electrolyte structures in Li/S batteries, specifically focusing on the characteristics and behaviors of sparingly solvating electrolytes. We previously

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Calculated structures of РТТА-nLi and Cartesian coordinates

电池材料模拟

量子化学结构计算

The file contains quantum-chemical calculations of the interaction of PTTA oligomers with different numbers of lithium atoms. And also investigated the data of interaction in the presence of two solve

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A Tungsten Polyoxometalate Mediated Aqueous Redox Flow Battery with High Open-Circuit Voltage up to 2 V

氧化还原液流电池

电池材料模拟

The atomic coordinates of the optimized computational models and the MD trajectories data generated in this study are have been deposited in the Figshare datebase under open access.

DataCite Commons2025-05-20 更新20

Li_GICs_Based_材料结构电子输运及介观特性研究数据集

电池材料模拟

机器学习势函数计算

本数据集为论文配套数据，包含Li-GICs（锂石墨嵌入化合物）的GPrep训练数据、GPrep Jupyter笔记本及.skf文件，用于通过DFTB模型结合机器学习排斥势研究其结构、电子、输运和介观特性，整体以压缩包形式提供。论文“Accessing structural, electronic, transport and mesoscale properties of Li-GICs via

海数据40

Materials Data on Li2NiO3 by Materials Project

计算材料科学

电池材料模拟

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For

DataCite Commons2021-02-04 更新20

Molecular dynamics in CH3NH3PbCl3

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