15 citations · 23 across the 7 of their papers we have counts for
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cond-mat.mtrl-sci2025
Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts
Shun-Li Shang, Nigel L. E. Hew, Rushi Gong +6
We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theor…
cond-mat.mtrl-sci2025
Density Functional Theory ToolKit (DFTTK) to Automate First-Principles Thermodynamics via the Quasiharmonic Approximation
Nigel Lee En Hew, Luke Allen Myers, Axel van de Walle +2
The Helmholtz energy is a key thermodynamic quantity representing available energy to do work at a constant temperature and volume. Despite a well-established methodology from firs…