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Data of "Influence of nanoparticle shape on hydrogen absorption in Palladium: A combined DFT and atomistic approach"

NIAID Data Ecosystem2026-05-02 收录

纳米材料氢吸附

密度泛函理论

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https://zenodo.org/record/13793242 数据链接链接失效反馈

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xyz of structures, input and output files of DFT calculations, Bader charge files, cube files

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创建时间：

2024-09-24

材料科学

密度泛函理论

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

Materials Data on Zr4Te3N2 by Materials Project

材料电子结构计算

密度泛函理论

DataCite Commons2021-02-04 更新70

Density Functional Theory-Based Prediction of the Formation Constants of Complexes of Ammonia in Aqueous Solution: Indications of the Role of Relativistic Effects in the Solution Chemistry of Gold(I)

密度泛函理论

溶液化学

A prediction of the formation constants (log K1) for complexes of metal ions with a single NH3 ligand in aqueous solution, using quantum mechanical calculations, is reported. ΔG values at 298 K in the

NIAID Data Ecosystem60

JVASP-601.zip

材料科学

密度泛函理论

JARVIS-DFT data test

DataCite Commons2021-06-30 更新70

Where’s the Spin? A DFT Study of Mixed-Valence Cyanide-Bridged Ruthenium Polypyridines

密度泛函理论

混合价配合物

This article discusses the use of density functional theory (DFT) calculations in classifying and characterizing bimetallic ruthenium mixed-valence systems in terms of their electronic localization/de

DataCite Commons2021-03-25 更新70

Data of "Influence of nanoparticle shape on hydrogen absorption in Palladium: A combined DFT and atomistic approach"

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