most citedPredicting charge density distribution of materials using a local-environment-based graph convolutional network

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cond-mat.mtrl-sci2019★ 35 cited

Charge density and redox potential of LiNiO2 using ab initio diffusion quantum Monte Carlo

Kayahan Saritas, Eric R. Fadel, Boris Kozinsky +1

Electronic structure of layered LiNiO2 has been controversial despite numerous theoretical and experimental reports regarding its nature. We investigate the charge densities, lithi…