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Data for: The Buffering Activity of Ceria towards Reactive Oxygen Species: A Density Functional Theory Perspective

Name: Data for: The Buffering Activity of Ceria towards Reactive Oxygen Species: A Density Functional Theory Perspective
Creator: University of Huddersfield
Published: 2025-01-01T00:00:00+08:00

Mendeley Data2025-01-01 更新2026-04-09 收录

计算材料科学

抗氧化材料

数据链接：

https://data.mendeley.com/datasets/23wkjfjyw3/1 数据链接链接失效反馈

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资源简介：

Please refer to the readme file and the original manuscript. https://doi.org/10.1021/acs.jpcc.5c03050

应用场景：

提供机构：

University of Huddersfield

创建时间：

2025-01-01

计算材料科学

晶体结构分析

CsMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Ce atoms to form CsCe2Mg10 cuboctahedra that share corners wit

DataCite Commons2021-02-04 更新110

Materials Data on Li2MnO2F by Materials Project

计算材料科学

原子结构模拟

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90

In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks

计算材料科学

甲烷存储

Metal–organic frameworks (MOFs) are actively being explored as potential adsorbed natural gas storage materials for small vehicles. Experimental exploration of potential materials is limited by the th

acs.figshare.com2023-06-01 更新50

Evaluation of point-core approximation effect on the positron energy levels in diamond structure solids

正电子湮没光谱学

计算材料科学

这篇文章的主要内容是评估所谓的“点心”近似对金刚石固体结构中正电子能级、正电子寿命等参数的影响，其核心是利用赝势平面波方法计算正电子相关波函数等。文章给出了主要的数据图，但没有给出计算这些参数所涉及的重要过程数据，如金刚石结构的中构成原子核心电子密度、价电子密度等。这个数据集即给出文章中未给出的重要的过程数据。

DataCite Commons2025-02-02 更新110

Molecular dynamics simulation of radiation damage cascades in diamond (Dataset 2)

辐射损伤模拟

计算材料科学

Radiation damage cascades in diamond are studied by molecular dynamics simulations employing the Environment Dependent Interaction Potential for carbon. Primary knock-on atom (PKA) energies up to 2.5

NIAID Data Ecosystem70

Data for: The Buffering Activity of Ceria towards Reactive Oxygen Species: A Density Functional Theory Perspective

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