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


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