Free Theoretical Chemistry Textbooks

According to the Cornell University Department of Chemistry, theoretical chemistry “is the examination of the structure and dynamic properties of molecules and molecular materials using the tools of quantum chemistry, equilibrium and nonequilibrium statistical mechanics, and dynamics.”

There are a number of branches of theoretical chemistry which include: quantum chemistry, computational chemistry, molecular modelling, molecular dynamics, molecular mechanics, mathematical chemistry, theoretical chemical kinetics and cheminformatics.

Theoretical chemistry is generally a graduate level course of study. Students should have a background in chemistry and/or physics. One university specifically mentioned Advanced Physical Chemistry and Quantum Chemistry (2nd semester covering Molecular Spectroscopy) as prerequisites for their Theoretical Chemistry course.


  • Quantum Chemistry (5)

  • List of Free Theoretical Chemistry Textbooks

    Theoretical Chemistry

    Written by: Jack Simons (University of Utah)

    Videos on electronic structure theory and a theoretical chemistry textbook create a Self-Guided Introduction for College Students’ to Theoretical Chemistry.

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