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4990 积分 2024-11-21 加入
Accelerating Sustainable Energy Catalysis through Machine Learning: High-Throughput Screening and Machine Learning-Based Potential Energy Surface
20天前
已完结
Sabatier‐Adjusted d‐Band Centers of Scalable Asymmetric Iron Sites toward Dynamic Nonradical Network for Fast Mineralization with Low‐Amount Oxidant
25天前
已完结
Programming curved atomic active sites in carbon dots through curvature-coordination coupling
2个月前
已完结
Cross-material catalyst discovery via deep learning
2个月前
已完结
Multi-agent artificial intelligence designs novel catalysts for ultrafast water purification
2个月前
已完结
Electrochemical dissolution of surface alloys in acids: Thermodynamic trends from first-principles calculations
2个月前
已完结
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
3个月前
已完结
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
3个月前
已完结
Generalized Gradient Approximation Made Simple
3个月前
已完结
Electron-phonon interactions using the projector augmented-wave method and Wannier functions
3个月前
已完结
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