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Information × Registration Number 0126U001265, R & D request Title Simulation using quantum chemistry, molecular dynamics, quantum mechanics, and process statistics (adsorption, modification, nanoparticle formation, redox reactions, surface electron state formation, mass transfer, energy transfer) involving solid surfaces, which occur in silicon, carbon, and oxide nanosystems under the influence of external fields (thermal, electromagnetic, etc.). Head Viktor V. Lobanov, д.х.н. Registration Date 02-02-2026 Organization Chuiko Institute of Surface Chemistry of NAS of Ukraine popup.description1 The aim of the work is to substantiate, using modern modelling methods, the advantages of the concept of a volumetric heterojunction in the working material of solar cells (SC) over a flat heterojunction in purely organic and hybrid SC; to determine the optimal values of thermal, optical and electrical parameters of SE with silicon nanowires and metal nanoparticles; to clarify the influence of interfaces between quantum dots and matrices on the physical properties of nanosystems (in the approximation of atom-like artificial atoms and artificial quasi-molecules) under the action of weak external fields; in determining the characteristics of energy transfer in reduced-dimensionality carbon nanosystems (doped graphene, carbon nanotubes, nanowires, etc.); in developing models of the functioning of nanoscale ratchet systems that create directed flows of nanoparticles near the surface of a solid body; in constructing models of carbon nanotubes (CNTs) of different chirality, length, diameter, number of walls, and determining their optimal structures based on the results of a series of quantum chemical calculations; in establishing the mechanisms of redox reactions involving carbon nanomaterials and clarifying the influence of structural defects or dopant atoms, solvent, and pH of the environment on them; searching for connections between the spatial and electronic structure of nanoparticles of new inorganic pigments and their colouring based on the analysis of the results of quantum chemical research; establishing the dependence of the influence of structural defects of the surface of dioxide nanoparticles on their sensory properties; developing theoretical methods and their experimental implementation in obtaining a quartz surface with specified nanometre roughness parameters; further developing the theory of impedance spectroscopy for analysing diffusion-controlled adsorption of neutral molecules on a rough electrode surface with a thin adsorption layer. popup.nrat_date 2026-02-02 Close