Density functional theory calculations: A powerful tool to simulate and design high-performance energy storage and conversion materials

Exemplar Discovery Paper for DFT workflows. Exemplar discovery paper for DFT workflows; selected as a highly cited or venue-prominent research article rather than a general review.

Citation: Xi Wu, Feiyu Kang, Wenhui Duan, Jia Li. Density functional theory calculations: A powerful tool to simulate and design high-performance energy storage and conversion materials. Progress in Natural Science: Materials International 2019. https://doi.org/10.1016/j.pnsc.2019.04.003

Acknowledgement: Curated by MaterialsAtlas Open Resources from OpenAlex, Crossref, and manual landmark-paper review.