Computational Chemistry

It is a branch of chemistry that utilizes computer simulation to help in resolving complex chemical issues. It makes the most of methods of theoretical chemistry, included into efficient computer programs, to compute the shapes, the reactions, and the properties of molecules. It is required because, apart from relatively recent results regarding the hydrogen molecular ion, the quantum many-body problem cannot be proved analytically, much less in closed form. While it results normally complement the details obtained by chemical experiments, it can in some instances predict hitherto unobserved chemical phenomena.


  • Biomolecular modelling programs: proteins, nucleic acid
  • Molecular design software
  • Semi-empirical programs.
  • Valence bond programs.
  • Molecular mechanics programs.

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