Localizing holes as polarons and predicting band gaps, defect levels, and delithiation energies of solid-state materials with a local exchange-correlation functional

Shuping Huang, Pragya Verma, Donald G Truhlar

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

1 results

Finished
NMGC: Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 2)
Siepmann, I., Cramer, C., Gagliardi, L., Truhlar, D. G., Tsapatsis, M. & Goodpaster, J. D.
U.S. DEPARTMENT OF ENERGY (USDOE)
9/1/17 → 8/31/21
Project: Research project