Computational Chemistry
Computational chemistry uses quantum-mechanical and molecular-mechanics methods — DFT, ab initio, molecular dynamics, Monte Carlo — to predict the structure, energetics, and reactivity of molecules and materials. Practitioners use packages like VASP, Gaussian, Quantum ESPRESSO, LAMMPS, and GROMACS to screen candidates, interpret spectra, and rationalize experimental observations. The discipline accelerates R&D in catalysis, batteries, polymers, and pharmaceuticals by narrowing the experimental search space before lab work begins.
