Photo-induced degradation of PFASs: Excited-state mechanisms from real-time time-dependent density functional theory

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.

Nonlinear Polarization and Low-Dissipation Ultrafast Optical Switching in Phosphorene

Here, we study the interaction of high-intensity pulsed femtosecond laser of various intensities and carrier frequencies with a monolayer phosphorene using the RT-TDDFT. We observe optical Kerr effect associating the changes in the number of free charge carriers with the change in the refractive index of the material, which subsequently characterizes the material’s ability of dielectric switching.

Benchmarking Quantum Chemical Methods for Optical Absorption in Boron Wheels

We benchmark various quantum chemical methods for calculating the optical absorption in planar boron wheel clusters. When compared to the EOM-CCSD spectrum, an excellent agreement is provided by CAM-B3LYP functional, followed by ωB97xD functional.