This review paper published in AI & Materials explores the implementation of first-principles calculation method within high-entropy carbides ceramics (HECCs) research, specifically examining its role ...

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, ...

During the week of May 19, 2003, approximately 65 chemists and engineers from industry, academia, and government met at the Sandestin Resort in Florida for a conference on “Green Engineering: Defining ...