Simulation of molecular behavior: Computational chemistry involves the use of computer simulations and mathematical models to understand the behavior of molecules and atoms. It allows researchers to explore complex chemical systems that are often difficult to study experimentally.

Quantum Mechanics and Molecular Dynamics: Computational chemistry integrates the principles of quantum mechanics to predict molecular properties, electronic structures, and reaction pathways. Molecular dynamics simulations, another aspect of computational chemistry, simulate the movement and interactions of molecules over time.

Diverse Applications: Computational chemistry has a wide range of applications, including drug discovery, materials design, catalyst development, and understanding chemical reactions. It complements experimental work, providing insight into molecular mechanisms and facilitating the interpretation of experimental data.

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