engleski

A (very) short introduction to computational chemistry

The purpose of this short course is the introduction to the basic principles and methods of computational chemistry, its applications and possible developments. The lecture will consist of following topics. After short introduction, overview of different approaches to energy calculations of microscopic systems will be given, with the main attention to ab initio and DFT methods. Then follows the wave function analysis, with comparison of different population analysis approaches. After introducing the concept of potential energy surface, attention will be given its stationary points and calculation of reaction paths, followed by the methods of thermodynamic and kinetic parameters calculations. Approaches to the calculation of excited states and spectroscopic properties will briefly mentioned, as well as different ways to tackle the solvation effects problem. At the end, the overview of multilayered approach to complex biomacromolecules calculations will be presented.

computational chemistry; DFT

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