Force-field development from electronic structure calculations with periodic boundary conditions: Applications to gaseous adsorption and transport in metal-organic frameworks

Li Chiang Lin
, Kyuho Lee
, Laura Gagliardi
, Jeffrey B. Neaton
, Berend Smit

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

144 Scopus citations

1 results

Finished
NMGC: Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 1)
Siepmann, I. (PI), Cramer, C. (CoI), Gagliardi, L. (CoI), Truhlar, D. G. (CoI), Tsapatsis, M. (CoI) & Goodpaster, J. D. (CoI)
9/1/12 → 8/31/17
Project: Research project