First-principles calculations, rooted in quantum mechanics and executed without recourse to empirical parameters, provide a robust framework for predicting the mechanical and thermodynamic properties ...

Two-dimensional (2D) materials have emerged as a significant class of materials promising for photocatalysis, and defect ...

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, ...