Computational chemistry

Computational Chemistry is an interdisciplinary scientific field which deals with the study of chemical processes from a computational perspective. It uses principles of computing, mathematics, and statistics to predict, model, and analyze molecular and atomic-level behavior. Computational Chemistry can be used to explore the structure and properties of molecules, and to simulate potential reaction pathways and dynamics of chemical systems.

Computational Chemistry techniques are used to aid in design and optimization of new drug molecules, materials, and catalysts. It can be used to study chemistry at a deeper level by examining the underlying physical and chemical principles behind experimentally observed phenomena. It has applications in a wide range of fields such as pharmaceutical and biotechnology research, oil and gas exploration, and chemical engineering.

Computational Chemistry uses a variety of computational methods and algorithms. The most common methods are Molecular Mechanics and Quantum Mechanics. In Molecular Mechanics, molecular models are created to simulate movement and interaction of atoms in molecules. These methods are used to calculate the force field energy of the molecule and allow for exploration of possible reaction pathways and dynamics.

In Quantum Mechanics, the Schrödinger equation is solved exactly to determine the energy levels of isolated molecules or solids. This method is used to study the electronic structure, bond energies, and reactivity of atoms and molecules. It is also used to calculate the interaction of light with atoms or molecules, and can be used to simulate spectroscopic experiments and investigate theoretical photochemistry.

Overall, Computational Chemistry is an important field in modern chemistry, using mathematics, computing, and statistics to explore and analyze the behavior of molecules at an atomic level. It has a wide range of applications, and is an invaluable tool for researchers in both industrial and academic settings.