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20122023
most citedDensity functional theory study of rutile VO2 surfaces

86 citations · 345 across the 15 of their papers we have counts for

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cond-mat.mtrl-sci2019★ 13 cited

A fast anharmonic free energy method with an application to vacancies in ZrC

Thomas A. Mellan, Andrew I. Duff, Blazej Grabowski +1

We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between…