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76 积分 2024-02-07 加入
Molecular insights into co-solvent and water duality in amine-based CO₂ absorption via neural network-based atomistic simulations
11天前
已完结
Molecular dynamics based kinetic Monte Carlo simulation for accelerated diffusion
1个月前
已完结
DFT and KMC study of graphene as a benchmark material for Li-Ion battery applications
1个月前
已完结
Study on Li ion diffusion in LixV2O5 using first principle calculations and kinetic Monte Carlo simulations
1个月前
已完结
Foundation models for atomistic simulation of chemistry and materials
2个月前
已完结
Catalytic Activity Maps for Alloy Nanoparticles
2个月前
已完结
Restructuring and Activation of Cu(111) under Electrocatalytic Reduction Conditions
2个月前
已完结
Machine‐Learning‐Driven Exploration of Surface Reconstructions of Reduced Rutile TiO2
2个月前
已完结
High-temperature phonon transport properties of SnSe from machine-learning interatomic potential
2个月前
已完结
Abnormal strain-dependent thermal conductivity in biphenylene monolayer using machine learning interatomic potential
2个月前
已完结
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