Output files of all Car-Parinello molecular dynamics simulations
收藏DataCite Commons2025-04-27 更新2025-04-16 收录
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资源简介：
This repository contains all data collected as part of the analysis of the the molecular interactions between glycine and a hydroxylated α-cristobalite surface, focusing on adsorption mechanisms in both aqueous and vapor phases. The data was generated via the Quantum Espresso code, which was used to carry out Car-Parinello Molecular dynamics simulations
提供机构：
Science Data Bank
创建时间：
2025-02-04
