Detalle de: Theoretical and Computational Chemistry Group (IQAC)

The Computational and Theoretical Chemistry Group explores the behavior and properties of molecules to understand and predict their reactivity, dynamics, and function. We employ a diverse set of multiscale approaches—including quantum chemistry, all-atom molecular dynamics, and coarse-grained simulations—to bridge electronic structure with macroscopic behavior. Complementing these methods, we integrate deep learning to enhance the modeling of complex molecular systems.