Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution

Elric Engelage, Nils Schulz, Flemming Heinen, Stefan M. Huber, Donald G Truhlar, Chris Cramer

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

49 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