2 papers
physics.comp-ph2024
Simulating the dynamics of NV^- formation in diamond in the presence of carbon self-interstitials
Guangzhao Chen, Joseph C. A. Prentice, Jason M. Smith
This study utilises linear-scaling density functional theory (DFT) and develops a new machine-learning potential for carbon and nitrogen (GAP-CN), based on the carbon potential (GA…
physics.chem-ph2022
Supramolecular self-assembly as a tool to preserve electronic purity of perylene diimide chromophores
Ina Heckelmann, Zifei Lu, Joseph C. A. Prentice +5
Small molecule organic semiconductors hold great promise for efficient, printable, and flexible optoelectronic applications like solar cells and displays. However, strong excited-s…