Lv31
268 积分 2021-08-25 加入
Formation enthalpies by mixing GGA and GGA+Ucalculations
1小时前
已完结
Atomic-level insight into the carburization process of iron-based catalysts: A ReaxFF molecular dynamics study
2小时前
待确认
Mechanistic Insights into CO Reactivity on Iron-Based Catalysts: Role of Surface Atomic Carbon
2小时前
已完结
Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
6天前
已完结
The central role of density functional theory in the AI age
6天前
已完结
Dilution-induced gel-sol-gel-sol transitions by competitive supramolecular pathways in water
7天前
已完结
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
7天前
已完结
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
9天前
已完结
Dealuminated Beta zeolite reverses Ostwald ripening for durable copper nanoparticle catalysts
23天前
已完结
Atom-by-atom design of Cu/ZrOx clusters on MgO for CO2 hydrogenation using liquid-phase atomic layer deposition
1个月前
已完结
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