Theoretical chemistry - popular science description

To be able to improve and control chemical reactions requires an understanding of how they occur down to atomic, and even electronic level. However, that level of detail is often difficult to see in experiments. Instead of turning to the fume hood when testing new model, the theoretical chemist turns towards the pen and paper, and the increasingly to the computer.

Parallel with the rapid development of computer technology, the field of Theoretical chemistry has grown rapidly. The progress has lead to to a large number of sub-fields that are in constant development and the area is now a very diverse field of science. The main factor that has stimulated this broad branching is that there is no silver bullet theory of everything - one that is computationally manageable and can describe all types of systems and processes. A method that can handle the dynamic processes on second-long time scales, e.g., classical molecular dynamics, cannot give a detailed description of the electron structure of a given molecule or atom. The latter problem relates to one of our research program's main field of focus: quantum chemistry. With the help of a quantum description of electron physics we perform large-scale computations to study the structure and dynamics of atoms and molecules.

Methods are developed to study the detailed movement of atomic nuclei during chemical reactions. A current research problem in this area is the control of chemical reactions by means of combinations of laser pulses. 

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