Two-dimensional (2D) materials show great promise for photocatalysis, a key technology for sustainable energy solutions like water splitting. However, optimizing their performance requires precise ...

First-principles studies employ quantum mechanical methods, most notably density functional theory (DFT), to accurately predict the atomic-scale interactions that govern bonding, mechanical stability, ...

Tesla TSLA CEO Elon Musk likes to keep reminding the world that he believes in designing everything from “first principles.” The idea is that a first principle is the most fundamental understanding of ...