most citedSmall Angle and Non-Monotonic Behavior of the Thermal Conductivity in Twisted Bilayer Graphene

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physics.chem-ph2020

Predicting activation energies for vacancy-mediated diffusion in alloys using a transition-state cluster expansion

Chenyang Li, Thomas Nilson, Liang Cao +1

Kinetic Monte Carlo models parameterized by first principles calculations are widely used to simulate atomic diffusion. However, accurately predicting the activation energies for d…