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Meaning
  1. 1
    English · JMdict
    theoretical chemistry
  2. 2
    English · Wikipedia

    Theoretical chemistry seeks to provide explanations to the chemical and physical observations of molecules. Theoretical chemistry includes the fundamental laws of physics Coulomb's law, Kinetic energy, Potential energy, the virial theorem, Planck's Law, Pauli exclusion principle and many others to explain and predict chemical observed phenomena. In order to explain an observation one has to choose the "appropriate level of theory". For example, some theoretical methods (DFT) may not be appropriate to solve magnetic coupling or electron transitions properties. Instead, there are reports like Multireference configuration interaction (MRCI), which accurately and thoroughly explain the observed phenomena by means of the fundamental interactions. Major components include quantum chemistry, the application of quantum mechanics to the understanding of valence, molecular dynamics, statistical thermodynamics and theories of electrolyte solutions, reaction networks, polymerization, catalysis, molecular magnetism and spectroscopy.

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