Computational chemistry is a relatively young field of chemistry that arose at the junction of chemistry and computer technology, based on the application of graph theory to chemical problems of a fundamental and applied nature. Based on the general definition of chemistry, the science of substances and their transformation into each other, it can be said that substances (molecules) are modeled in computer chemistry using molecular graphs, and transformations of substances (chemical reactions) are modeled using formal graph operations. In some cases, this formal logical approach greatly simplifies the algorithmization of chemical problems, reduces them to typical problems of combinatorics and discrete mathematics, and allows you to search for solutions using computer programs. Therefore, at present, by introducing chemistry students to the basics of writing formulas for chemical compounds, editing them, and using programs for computer modeling of basic physico-chemical properties, students form subject chemical literacy, developing the idea that in the process of modeling matter, the surrounding world consists of substances with a certain structure and capable of mutual transformation.. Chemical thinking is also being formed, the ability to chemically analyze the phenomena of the surrounding world, the ability to speak and think in a chemical language. This article aims to familiarize students with the publicly available Avogadro, ArgusLab programs when studying the composition of a substance.
Avogadro, ArgusLab, IQmol, модель, алгоритм