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, ...

First principles is a term commonly associated with math, physics and philosophy. But they can be applied to great effect in marketing. Being first is a big deal. The first person to adopt a new ...

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 ...