Development of advanced computational methods for molecular level characterization of complex biological, earth, and environmental systems using NWChem
EMSL Project ID
50922
Abstract
Our project is focused on development of advanced computational capabilities to support molecular level simulations of biological, biogeochemical, and physical processes. These capabilities are critical to enable predictive understanding of biological, earth, and environmental systems. The proposed development will build upon existing infrastructure of NWChem computational chemistry code to directly address specific challenges related to complex nature of processes in biological and environmental research through an integrated approach.
Project Details
Start Date
2019-04-12
End Date
2020-08-06
Status
Closed
Released Data Link
Team
Principal Investigator
Co-Investigator(s)
Team Members
Related Publications
Apra E., E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, and M. Valiev, et al. 2020. "NWChem: Past, Present, and Future." The Journal of Chemical Physics 152, no. 18:184102. PNNL-SA-151542. doi:10.1063/5.0004997