Branches of Theoretical Chemistry
- Quantum chemistry
- The application of quantum mechanics to chemistry
- Computational chemistry
- The application of computer codes to chemistry
- Molecular modelling
- Methods for modelling molecular structures without necessarily referring to quantum mechanics. Examples are molecular docking, protein-protein docking, drug design, combinatorial chemistry.
- Molecular dynamics
- Application of classical mechanics for simulating the movement of the nuclei of an assembly of atoms and molecules.
- Molecular mechanics
- Modelling of the intra- and inter-molecular interaction potential energy surfaces via a sum of interaction forces.
- Mathematical chemistry
- Discussion and prediction of the molecular structure using mathematical methods without necessarily referring to quantum mechanics.
- Theoretical chemical kinetics
- Theoretical study of the dynamical systems associated to reactive chemicals and their corresponding differential equations.
- Cheminformatics (also known as chemoinformatics)
- The use of computer and informational techniques, applied to a range of problems in the field of chemistry.
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