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48 积分 2026-05-23 加入
DFT-Quality Adsorption Simulations in Metal–Organic Frameworks Enabled by Machine Learning Potentials
10分钟前
待确认
HZSM-5 nanosheets with short b-axis boost cyclohexene hydration through enhancing molecular diffusion and acid site accessibility
10天前
已完结
Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C–H Bond Dissociation
17天前
已完结
A Postprocessing Tool for Efficient Molecular Reaction Path Analysis in Kinetic Simulations
5个月前
已完结
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