Data for: Mechanistic Evaluation of Li2O2 Adsorption on Carbon Nanotube Electrodes: A Theoretical Study

NIAID Data Ecosystem2026-03-11 收录

锂氧电池机理

材料吸附模拟

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https://data.mendeley.com/datasets/s53hvpfp2p 数据链接链接失效反馈

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This file contains supporting data and information

创建时间：

2020-03-31

Amorphous PAF-1: Guiding the Rational Design of Ultraporous Materials

多孔材料理性设计

材料吸附模拟

A number of topological structures for PAF-1 are compared with an amorphous structure for PAF-1, reproducing the ultrahigh surface area and pore volume observed experimentally. We compare the porosity

NIAID Data Ecosystem70

QMOF_mofdscribe数据子集

金属有机框架计算

材料吸附模拟

本数据集为mofdscribe软件所用，包含原始数据子集、额外的GCMC数据、处理数据、哈希值及特征。不建议直接使用，共含3个文件，无目录结构，主要文件类型为JSON和压缩包。

海数据40

Utilization of O/S-doped graphene nanoclusters for ultrasensitive detection of flurane derivatives-DFT investigations

麻醉药物传感

材料吸附模拟

Nanocluster based drug delivery systems are very useful in modern medical treatment and interaction mechanism of desflurane (DES), isoflurane ISO), sevoflurane (SEV) over carboxyl substituted graphene

Figshare2021-01-07 更新40

Supplementary data and scripts with "Ab initio predictions of adsorption in flexible metal-organic frameworks for water harvesting applications"

材料吸附模拟

机器学习势函数

All input scripts for the CCSD(T)-F12D reference calculations, the active learning loop for MLP training and TMMC simulations (specifically for MOF-303), as well as the trained MLP models for all leve

NIAID Data Ecosystem50

Understanding the Influence of Pore Heterogeneity on Water Adsorption in Realistic Molecular Models of Activated Carbons

材料吸附模拟

活性炭水吸附机理

Grand canonical Monte Carlo simulations are performed to study the adsorption of water at 300 K in realistic molecular models of three activated carbon samples, namely, CS400, CS1000, and CS1000a. CS4

Figshare2018-12-11 更新40

Data for: Mechanistic Evaluation of Li2O2 Adsorption on Carbon Nanotube Electrodes: A Theoretical Study

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