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Much of this may be categorized as Computational Chemistry , although computational chemistry usually refers to the application of theoretical chemistry in an applied setting, usually with some approximation scheme such as certain types of Post Hartree-Fock , Density Functional Theory , Semiempirical Methods (like for instance PM3 ) or Force Field methods. Some chemical theorists apply Statistical Mechanics to provide a bridge between the microscopic phenomena of the quantum world and the macroscopic bulk properties of systems.

Theoretical attacks on chemical problems go back to the earliest days, but until the formulation of the Schrödinger Equation by the Austria n Physicist Erwin Schrödinger , the techniques available were rather crude and speculative. Currently, much more sophisticated theoretical attacks based on quantum mechanics are in vogue.


BRANCHES OF THEORETICAL CHEMISTRY

; to chemistry
;s to chemistry
;, Protein-protein Docking , Drug Design , Combinatorial Chemistry .
; for simulating the movement of the nuclei of an assembly of atoms and molecules.
;s via a sum of interaction Force s.
; Mathematical Chemistry : Discussion and prediction of the molecular structure using mathematical methods without necessarily referring to quantum mechanics.
;Theoretical s associated to reactive Chemical s and their corresponding Differential Equation s.


CLOSELY RELATED DISCIPLINES


Historically, the major field of application of theoretical chemistry has been in the following fields of research:
  • Atomic Physics : The science of the electrons surrounding the atomic nuclei

  • Molecular Physics : The science of the electrons surrounding the molecular nuclei and of movement of the nuclei. This term usually refer to the study of molecules made of a few atoms in the gas phase. But some consider that molecular physics is also the study of bulk properties of chemicals in terms of molecules.

  • techniques, Scanning Tunneling Microscope , etc. The formal distinction between both fields is that physical chemistry is a branch of chemistry while chemical physics is a branch of physics. In practice this distinction is quite vague.


Hence, the theoretical chemistry discipline is sometimes seen as a branch of those fields of research. Nevertheless, more recently, with the rise of the Density Functional Theory and other methods like Molecular Mechanics , the range of application has been extended to chemical systems which are relevant to other fields of chemistry and physics like Biochemistry , Condensed Matter Physics , Nanotechnology or Molecular Biology .