Theoretical chemistry

Theoretical chemistry . It includes the use of physics to explain or predict chemical phenomena. In recent years, it has been primarily comprised of quantum chemistry , for example, in the application of quantum mechanics to chemistry problems . Theoretical chemistry can be broadly divided into branches such as electronic structure, dynamics, and statistical mechanics.


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  • 1 History
  • 2 Branches of theoretical chemistry
  • 3 Fields of application
  • 4 Source


In the process of solving the problems of predicting chemical reactivity , all of the above processes can be used in different depths. Other “varied” areas in theoretical chemistry include the mathematical characterization of “raw” chemistry in various stages (for example in the study of chemical kinetics and the study of the application of the most recent mathematical developments to the basic areas of study for example, the possible application of topology principles to the study of electronic structure.

The last area developed in theoretical chemistry is normally called mathematical chemistry . Part of this discipline can be classified as Computational Chemistry , although computed chemistry usually indicates the application of theoretical chemistry in a specific configuration, usually with some approximate model. Some theoretical chemists apply Statistical Mechanics to create a bridge between the microscopic phenomena of the quantum world and the gross properties of macroscopic systems. Theoretical approaches to chemical problems start in the old days, but until the formulation of the Schrödinger equation by the Austrian physicist Erwin SchrödingerThe techniques available were both rough and speculative. Currently, much more sophisticated theoretical approaches, based on Quantum Field Theory and Nonequilibrium Green Function Theory, are in vogue.

Branches of theoretical chemistry

  • Quantum chemistry: the application of quantum mechanics to chemistry
  • Computational Chemistry: The Application of Source Code to Chemistry
  • Molecular modeling: methods to model molecular structures without necessarily resorting to quantum mechanics. For example: Molecular Binding, Protein-Protein Binding, Drug Design, Combinatorial Chemistry.
  • Molecular dynamics: the application of classical Mechanics to simulate the movement of the Center of a formation of atoms and molecules.
  • Molecular mechanics: is the modeling of intra- and inter-molecular Potential Energy Surface interactions by means of a sum of interaction Forces.
  • Mathematical chemistry: the discussion and prediction of molecular structure using mathematical methods without necessarily resorting to quantum mechanics.
  • Theoretical chemical kinetics: the theoretical study of the dynamic systems associated with reactive chemists and their corresponding differential equations.

Fields of application

Historically, the largest field of application of theoretical chemistry has been in the following fields of research:

  • [Atomic Physics]]: The discipline that deals with electrons and the atomic nucleus.
  • Molecular Physics: The discipline focused on the electrons surrounding the molecular nucleus, and the movement of the nucleus itself. This term usually refers to the study of molecules formed of few atoms in the gas phase. Some consider that molecular physics also includes the study of the general properties of chemists at the molecular level.
  • Physicochemicaland Physical Chemistry : The chemistry investigated by methods as laser techniques, Microscope of tunnel effect , etc. The formal distinction between the two fields is that physical chemistry is a branch of chemistry, while physical chemistry is a branch of physics. In practice, this difference is very vague.
  • Many-body theory: The discipline that studies the effects that appear in systems with a large number of constituents. It is based on quantum physics, especially on the formalism of the second quantization and quantum electrodynamics.

Therefore, the discipline of theoretical chemistry is often seen as a branch of the aforementioned fields of research. However, recently, with the appearance of Density Functional Theory and other methods such as Molecular Mechanics , the area of ​​application has been extended to chemical systems that belong to other fields of chemistry and physics such as Biochemistry , Condensed matter physics, Nanotechnology or Molecular Biology .

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