14.02.2022 — New Software: AgloView
The study of subnanoscale metal clusters is a rapidly developing area of modern theoretical chemistry. Important issues of cluster chemistry are the search for the global minimum of clusters with different nuclearities, the prediction of their properties, and the. choice of an appropriate method. It is often useful to know not only the geometric structure, but also the distribution of binding degrees between different atoms of the same cluster, as well as the distribution of partial charges. Ilya Steshin, a laboratory student of the group of theoretical chemistry, developed a program for visualizing charges and bond orders calculated by the DDEC6 method. You can download the program and read more about the cases of its use at the link |