Lv651
2090 积分 2025-10-27 加入
Robust generative transition-state models for unseen chemistry
1个月前
已完结
Nonadiabatic molecular dynamics on real-time excited-state surfaces via machine learning Hamiltonians
1个月前
已完结
Phonon-induced topological insulation
1个月前
已完结
Temperature dependence of band gaps in semiconductors: Electron-phonon interaction
1个月前
已完结
Chemical synthesis and materials discovery
1个月前
已完结
First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
1个月前
已完结
Accurate prediction of dielectric properties and bandgaps in materials with a machine learning approach
1个月前
已完结
Learning the action for long-time-step simulations of molecular dynamics
3个月前
已完结
Defect modeling and control in structurally and compositionally complex materials
4个月前
已完结
High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model
4个月前
已完结
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