Theoretical and computational chemistry

Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry. The term computational chemistry is usually used when a mathematical method is sufficiently well developed that it can be automated for implementation on a computer. Computational chemistry is the application of chemical, mathematical and computing skills to the solution of interesting chemical problems. It uses computers to generate information such as properties of molecules or simulated experimental results. Very few aspects of chemistry can be computed exactly, but almost every aspect of chemistry has been described in a qualitative or approximate quantitative computational scheme.


  • Theoretical Chemical Kinetics
  • Molecular Modelling
  • Molecular Mechanics
  • Cheminformatics
  • Molecular Dynamics
  • Mathematical Chemistry
  • Theoretical Chemistry Advances and Perspectives
  • Chemical Dynamics
  • Quantum Mechanics
  • Theoretical Experimental Chemistry

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