This repository offers CP2K input files for redox potential and solvation free energy calculations with ab initio molecular dynamics. Someone can refer to https://doi.org/10.1039/D2SC04025E and https://doi.org/10.1021/jacs.2c11793 for more details.
-
Notifications
You must be signed in to change notification settings - Fork 1
fengwangxmu/redox-potential-using-AIMD
About
No description, website, or topics provided.
Resources
Stars
Watchers
Forks
Releases
No releases published
Packages 0
No packages published