We present the first study of photo-induced degradation of PFASs with RT-TDDFT methods. RT-TDDFT calculations show this process is highly selective towards Csingle bondF bond cleavage. RT-TDDFT is a new capability for probing photo-induced degradation of contaminants.
GPAW v20 installation on the comet cluster at XSEDE, San Diego, USA
GPAW v20 installation on a standalone machine using Intel compilers