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.


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

Related Conference of Theoretical and Computational Chemistry

July 15-16, 2024

5th European Congress on Laser, Optics and Photonics

Amsterdam, Netherlands

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