Computational Chemistry

Computational chemistry is a branch of chemistry that uses computer simulations to study and predict the behavior of molecules and chemical reactions. By applying principles from physics and mathematics, scientists can model complex systems, visualize molecular interactions, and evaluate reaction pathways. This approach helps in understanding fundamental chemical processes and can assist in designing new materials, drugs, and catalysts. In relation to physical chemistry and theoretical chemistry, it offers a deeper insight into molecular dynamics and thermodynamics, while in computational biophysics, it aids in exploring the structures and functions of biological molecules like proteins and DNA.