Computational chemistry

Computational chemistry

Computational chemistry is a branch of chemistry that uses mathematical models, algorithms, and computer simulations to study the structures, properties, and reactivities of molecules. Instead of relying solely on laboratory experiments, computational chemistry applies principles of quantum mechanics, statistical mechanics, and classical mechanics to predict chemical behavior at the atomic and molecular levels.

At its core, computational chemistry solves the electronic Schrödinger equation—either exactly for very small systems or approximately for larger systems—using methods such as ab initio calculations, density functional theory (DFT), and semi-empirical models. These methods allow chemists to compute molecular energies, optimized geometries, reaction pathways, spectroscopic properties, and intermolecular interactions.

In addition, molecular mechanics (MM) and molecular dynamics (MD) simulations treat atoms as classical particles and are widely used to model large biomolecules, materials, and complex chemical environments over long timescales.

Computational chemistry enables researchers to:

• predict molecular properties when experiments are difficult or impossible,

• design new drugs, catalysts, and materials,

• explore reaction mechanisms with atomic-level detail,

• and reduce experimental cost by guiding laboratory investigations.

Overall, it serves as a powerful tool that bridges theoretical chemistry and practical applications, providing deep insight into molecular systems through the power of computation.