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66 积分 2025-07-10 加入
Foundation models for atomistic simulation of chemistry and materials
25天前
已完结
Machine learning potential-accelerated multiscale dynamical simulations of nanodiamond structural reconstruction
1个月前
已完结
Unveiling Reversible Evolution of Single-Atom Catalysts Driven by Reverse Oxygen Spillover of CeO2
1个月前
已完结
Structural origin of disorder-induced ion conduction in NaFePO4 cathode materials
2个月前
已完结
Are Foundational Atomistic Models Reliable for Finite-Temperature Molecular Dynamics
2个月前
已完结
Performance Assessment of Universal Machine Learning Interatomic Potentials: Challenges and Directions for Materials’ Surfaces
2个月前
已完结
Accelerating Computational Modeling of Reactant Adsorption through a Combined MACE+DFT Approach: Furfural on Cu Surfaces
2个月前
已完结
CO2 hydration at the air–water interface: A surface-mediated “in-and-out” mechanism
2个月前
已完结
Machine-Learning-Accelerated Surface Exploration of Reconstructed BiVO4(010) and Characterization of Their Aqueous Interfaces
2个月前
已完结
Copper Phyllosilicate-Derived Cu Catalyst for the Water–Gas Shift Reaction: Insight into the Role of Cu+–Cu0 and Reaction Mechanism
4个月前
已完结
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