2 citations · 2 across the 2 of their papers we have counts for
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First principles and scanning tunneling spectroscopical evidences for thermodynamically stable "on-top" sulfur divacancy in monolayer WS
Weiru Chen, John C. Thomas, Yihuang Xiong +10
Chalcogen vacancies in monolayer transition metal dichalcogenides (TMDs), such as WS, play a crucial role in various applications ranging from optoelectronics and catalysis t…
Chemo-mechanics in alloy phase stability
Sesha Sai Behara, John C. Thomas, Brian Puchala +1
We describe a first-principles statistical mechanics method to calculate the free energies of crystalline alloys that depend on temperature, composition, and strain. The approach r…
CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals
Brian Puchala, John C. Thomas, Anton Van der Ven
Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a mate…