News — Computational Chemistry RSS

Delving into the Nano-World: How Computational Modeling Revolutionizes Catalysis Catalysis, the art of accelerating chemical reactions without being consumed, is fundamental to countless industrial processes, from manufacturing plastics to producing pharmaceuticals. But at the nanoscale, where size dictates properties, traditional approaches often fall short. This is where computational modeling emerges as a powerful tool, allowing us to peek into the intricate world of nano-catalysts and unlock their full potential. Imagine a catalyst, a tiny nanoparticle adorned with precisely arranged atoms, interacting with reactant molecules on its surface. Each interaction, each bond formation and breaking, unfolds with breathtaking complexity at this atomic level. Experimental techniques struggle to capture these dynamic processes in real time. This is where computational modeling steps in,...