数据链接:
官方服务:
资源简介:
Data of TACE-OAM-L for Matbench Discovery
应用场景:
创建时间:
2026-04-09
相关数据集
Data for the article: Chlorine activated stacking fault removal mechanism in thin film CdTe solar cells: the missing piece
Input VASP files for all the data reported in Nature Communications. INCAR and POSCAR files for:1) 0 Cl GB structures with and without stacking faults and input files required for NEB.2) Structures an
repository.lboro.ac.uk2023-05-30 更新160
Materials Data on Co5NiN4 by Materials Project
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60
Understanding the Correlation between Impact Sensitivity and Elasticity of Energetic Crystals via Dispersion-Corrected Density Functional Theory Calculations
Impact sensitivity and elasticity are among the most important properties of energetic materials. Both properties are related to the mechanical stress. Understanding elasticity and impact sensitivity
NIAID Data Ecosystem20
Materials Data on Li3NiPCO7 by Materials Project
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110
Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals
We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the diele
DataCite Commons2026-03-12 更新30



