Lv4
554 积分 2024-06-27 加入
Understanding the role of axial O in CO2 electroreduction on NiN4 single-atom catalysts via simulations in realistic electrochemical environment
7小时前
待确认
Modulation of the Discharge and Corrosion Properties of Aqueous Mg-Air Batteries by Alloying from First-Principles Theory
7小时前
已完结
Density Functional Theory Studies of Si2BN Nanosheets as Anode Materials for Magnesium-Ion Batteries
7小时前
已完结
Machine Learning Force Field Accelerated Prediction of Low Lattice Thermal Conductivity in Strained WS2 Monolayer
3天前
已完结
Transferable Force Field for Gallium Nitride Crystal Growth from the Melt Using On-The-Fly Active Learning
3天前
已完结
Nonadiabatic Dynamics in Two-Dimensional Perovskites Assisted by Machine Learned Force Fields
7天前
已完结
Hydrogen diffusion in zirconium hydrides from on-the-fly machine learning molecular dynamics
7天前
已完结
On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations
7天前
已完结
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
7天前
已完结
Density functional theory: Foundations reviewed
8天前
已完结
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