A secret engine behind 'Modern Chemistry'
At the frontier of molecular modeling and simulation, our research investigates how matter behaves across multiple scales — from the ‘pico’ scale of atoms and electrons to the ‘GIGA’ scale of engineered systems. This multiscale identity defines our lab: picoGIGA.
DFT derives material and molecular properties from fundamental quantum mechanics — without requiring empirical data
DFT gives direct access to electron density, molecular orbitals, HOMO-LUMO gaps, and charge distribution, which all rooted in quantum physics
DFT allows simulation of reaction pathways, activation barriers, and transition states with atomistic resolution to predict the thermodynamic and kinetic properties.
