31 citations · 31 across the 3 of their papers we have counts for
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cond-mat.mtrl-sci2021★ 31 cited
DFTTK: Density Functional Theory ToolKit for High-throughput Lattice Dynamics Calculations
Yi Wang, Mingqing Liao, Brandon J. Bocklund +6
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFT…
cond-mat.mtrl-sci2020
An ab initio molecular dynamics exploration of associates in Ba-Bi liquid with strong ordering trends
Jianbo Ma, Shun-Li Shang, Hojong Kim +1
Fictive associates are widely used to describe and model liquid phases with strong ordering trends. However, little evidence is known about the assumed associates in most cases. In…