Condensed matter modelling encompasses a spectrum of methodologies aimed at deciphering the intimate properties of solids and liquids by combining rigorous quantum mechanical theory with computational ...

An AI–DFT workflow showing data processing, feature engineering, and model selection integrated with first-principles validation to enable closed-loop materials discovery and design. Credit must be ...

Dr. Mubina Shaik is a postdoctoral research fellow within Prof. Kathy Lu's Group. Her current research focuses on several key areas, including the synthesis of MXene/SiOC composites via a ...