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 ...

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, ...

What if the secret to solving the world’s most complex problems wasn’t about thinking bigger, but thinking smaller, breaking things down to their most basic truths? This is the power of first ...