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

120 Scopus citations

1 results

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