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Showing 2023 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci2023★ 14 cited
Density functional descriptions of interfacial electronic structure
Zhen-Fei Liu
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding proble…
cond-mat.mtrl-sci2023★ 28 cited
High Pressure and Temperature Neural Network Reactive Force Field for Energetic Materials
Brenden W. Hamilton, Pilsun Yoo, Michael N. Sakano +2
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to el…
cond-mat.mtrl-sci2023★ 1 cited
Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers
K. R. Elder, Zhi-Feng Huang, T. Ala-Nissila
In this paper a systematic examination of graphene/hexagonal boron nitride (g/hBN) bilayers is presented, through a recently developed two-dimensional phase field crystal model tha…