Virtual High-Throughput Screening for Carbon-based Materials (Carbon-HTP)

To accelerate the exploration of carbon-based materials, we are developing a computational platform that can automate the generation of carbon-based materials (e.g., graphene nanoflakes, carbon nanotubes, fullerenes), and modulate the materials with various engineering approaches (e.g., metal embedded, vacancies, defects, dopants). The conceivable configurations will be batch processing with quantum mechanics simulations. The optimized structures and computed properties are collected and curated into a database.