1 Molecular simulation as a promising technology of computational chemistry has been rapidly developed in recent years.

2 Most of the calculations performed in computational chemistry rely on quantum mechanics.

3 Computational chemistry is currently one of the most exiting research fields.

4 Computational chemistry is playing an increasingly important role in chemical, materials, and other related industries.

5 The computational software in the fields of computational chemistry and materials science, and the molecular force fields which have been employed in polymer systems, were presented.

6 Most methods in [ computational chemistry ] today start by calculating the MOs of the system.

7 Quantum chemistry methods and molecular modeling technology are the main branches of the computational chemistry.

8 Kinetics This is an integrated experiment comprising topics from inorganic, organic, analytical, physical, and computational chemistry.