Editing Theoretical chemistry (section)

== Branches of theoretical chemistry ==
;[[Quantum chemistry]]: The application of [[quantum mechanics]] or fundamental interactions to chemical and physico-chemical problems. Spectroscopic and magnetic properties are between the most frequently modelled.
;[[Computational chemistry]]:The application of [[computational science|scientific computing]] to chemistry, involving approximation schemes such as [[Hartree–Fock]], [[post-Hartree–Fock]], [[density functional theory]], [[Semi-empirical quantum chemistry method|semiempirical methods]] (such as [[PM3 (chemistry)|PM3]]) or [[Force field (chemistry)|force field]] methods. Molecular shape is the most frequently predicted property. Computers can also predict vibrational spectra and vibronic coupling, but also acquire and Fourier transform Infra-red Data into frequency information. The comparison with predicted vibrations supports the predicted shape.
;[[Molecular modelling]]: Methods for modelling molecular structures without necessarily referring to quantum mechanics.  Examples are [[docking (molecular)|molecular docking]], [[protein-protein docking]], [[drug design]], [[combinatorial chemistry]]. The fitting of shape and electric potential are the driving factor in this graphical approach.
;[[Molecular dynamics]]: Application of [[classical mechanics]] for simulating the movement of the nuclei of an assembly of atoms and molecules. The rearrangement of molecules within an ensemble is controlled by Van der Waals forces and promoted by temperature.
;[[Molecular mechanics]]: Modeling of the intra- and inter-molecular interaction [[potential energy surface]]s via potentials. The latter are usually parameterized from ab initio calculations.
;[[Mathematical chemistry]]: Discussion and prediction of the molecular structure using mathematical methods without necessarily referring to quantum mechanics. Topology is a branch of mathematics that allows researchers to predict properties of flexible finite size bodies like [[cluster chemistry|clusters]].
;[[Chemical kinetics]]: Theoretical study of the [[dynamical system]]s associated to reactive [[chemical]]s, the [[activated complex]] and their corresponding [[differential equation]]s.
;[[Cheminformatics]] (also known as '''chemoinformatics'''): The use of computer and informational techniques, applied to crop information to solve problems in the field of chemistry.
;[[Chemical engineering]]: The application of chemistry to [[Chemical industry|industrial processes]] to conduct [[research and development]]. This allows for development and improvement of [[New product development|new]] and existing products and [[List of manufacturing processes|manufacturing processes]].
;[[Chemical thermodynamics]]: The study of the relationship between heat, work, and energy in chemical reactions and processes, with focus on [[entropy]], [[enthalpy]], and [[Gibbs free energy]] to understand reaction spontaneity and equilibrium.
;[[Statistical mechanics]]: The application of statistical mechanics to predict and explain [[Thermodynamics|thermodynamic]] properties of chemical systems, connecting molecular behavior with macroscopic properties.