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most citedAccurate and efficient algorithm for Bader charge integration

2.1k citations · 2.6k across the 6 of their papers we have counts for

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cond-mat.mtrl-sci2016

Diffusivity and derivatives for interstitial solutes: Activation energy, volume, and elastodiffusion tensors

Dallas R. Trinkle

Computational atomic-scale methods continue to provide new information about geometry, energetics, and transition states for interstitial elements in crystalline lattices. This dat…