Highlights with ‘DFTB’

Single material transistor from 2D PdS2

Thomas Heine and coworkers computationally designed a logical junction made from a single material, PdS2. Uniquely, 2D transition metal dichalcogenide PdS2 is semiconducting as a monolayer (ML) while it is semimetallic as a bilayer (BL). By exploiting...

Zeolite-catalyzed hydrolysis: DFT/DFTB calculations

The catalytic hydrolysis of propylene oxide in ZSM-5 was investigated using multi-layered ADF/DFTB calculations with QUILD. Using dispersion-corrected DFT (BP86-D3) at the high level and third-order DFTB (DFTB3) at the low level,  both monopropylene glycol and dipropylene...