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Information × Registration Number 0308U001470, 0107U000656 , R & D reports Title Nano- and microdimensional materials : new approaches to design simulation and synthesis popup.stage_title Розробка теоретичних методів вивчення властивостей нано- і мікророзмірних матеріалів та їх програмна реалізація Head Korobov Oleksandr, Registration Date 05-02-2008 Organization Kharkov Natuional university named after V.N.Karazin popup.description2 Object of study: electron structure of conjugated nano-systems; nonlinear susceptibilities of conjugated systems; nucleation and growth processes at surfaces and interfaces; discrete random tessellations with different metrics. Aim: to develop theoretical methods for examining the electronic structure of conjugated systems and nucleation and growth processes. Methods: methods of quantum chemistry, theory of coupled clusters, theory of random tessellations, Monte Carlo method. Results and novelty: in the framework of the coupled cluster theory, a new method is developed for computing the p-electronic structure of nanosystems. The coupled cluster theory is shown to be efficient in computing nonlinear susceptibilities of conjugated systems. KJMA kinetics is compared in three different metrics for the same set of nuclei under linear growth. When the nuclei positions are random, the free boundary length is sensitive to the change of the metric, whereas the distribution of cells in the area is invariant.Scope of use: the examination of physical-chemical properties and the forecast of material properties; design of new materials. Product Description popup.authors popup.nrat_date 2020-04-02 Close