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19982026
most citedMachine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems

230 citations · 611 across the 23 of their papers we have counts for

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cond-mat.mtrl-sci2026

Fully anharmonic calculations of the free energy of migration of point defects in UO2 and PuO2

Dillon G. Frost, Johann Bouchet, Mihai-Cosmin Marinica +3

Calculating diffusion rates of point defects in materials typically relies on the harmonic approximation to estimate migration free energies. However, anharmonic effects can have a…