Theoretical and Computational Chemistry

Theoretical chemistry is the discipline that uses quantum mechanics, classical mechanics, and statistical mechanics to explain the structures and dynamics of chemical systems and to correlate, understand, and predict their thermodynamic and kinetic properties. Modern theoretical chemistry may be roughly divided into the study of chemical structure and the study of chemical dynamics. The former includes studies of: (a) electronic structure, potential energy surfaces, and force fields; (b) vibrational-rotational motion; and (c) equilibrium properties of condensed-phase systems and macro-molecules. Chemical dynamics includes: (a) bimolecular kinetics and the collision theory of reactions and energy transfer; (b) unimolecular rate theory and metastable states; and (c) condensed-phase and macromolecular aspects of dynamics.


  • Theoretical Chemical Kinetics
  • Molecular Modelling
  • Molecular Mechanics
  • Cheminformatics
  • Molecular Dynamics
  • Mathematical Chemistry
  • Theoretical Chemistry Advances and Perspectives
  • Chemical Dynamics
  • Quantum Mechanics
  • Theoretical Experimental Chemistry
  • Ab initio and Electronic Structure Methods
  • Monte Carlo simulations
  • Statistical Mechanics
  • Catalysts
  • Molecular biophysics
  • Electron Scattering

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