Theoretical chemistry

Theoretical chemistry is the use of non-experimental reasoning to explain or predict chemical phenomena. In recent years, it has consisted primarily of quantum chemistry, i.e., the application of quantum mechanics to problems in chemistry. Theoretical chemistry may be broadly divided into electronic structure, dynamics, and statistical mechanics. In the process of solving the problem of predicting chemical reactivities, these may all be invoked to various degrees. Other "miscellaneous" research areas in theoretical chemistry include the mathematical characterization of bulk chemistry in various phases (e.g. the study of chemical kinetics) and the study of the applicability of more recent math developments to the basic areas of study (e.g. for instance the possible application of principles of topology to the study of electronic structure.) The latter area of theoretical chemistry is sometimes referred to as mathematical chemistry.

Branches of theoretical chemistry

;Quantum chemistry: The application of quantum mechanics to chemistry

Related Topics:
Quantum chemistry - Quantum mechanics

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;Computational chemistry: The application of computer codes to chemistry

Related Topics:
Computational chemistry - Computer code

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;Molecular modelling: Methods for modelling molecular structures without necessarily referring to quantum mechanics. Examples are molecular docking, protein-protein docking, drug design, combinatorial chemistry.

Related Topics:
Molecular modelling - Molecular docking - Protein-protein docking - Drug design - Combinatorial chemistry

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;Molecular dynamics: Application of classical mechanics for simulating the movement of the nuclei of an assembly of atoms and molecules.

Related Topics:
Molecular dynamics - Classical mechanics

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;Molecular mechanics: Modelling of the intra- and inter-molecular interaction potential energy surfaces via a sum of interaction forces.

Related Topics:
Molecular mechanics - Potential energy surface - Force

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;Mathematical chemistry: Discussion and prediction of the molecular structure using mathematical methods without necessarily referring to quantum mechanics.

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;Theoretical chemical kinetics: Theoretical study of the dynamical systems associated to reactive chemicals and their corresponding differential equations.

Related Topics:
Chemical kinetics - Dynamical system - Chemical - Differential equation

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