Open Science Harvester of NAS of Ukraine

Basis set effects on the structure of isomeric nitroanilines: the role of basis set expansion, additional diffuse and polarization functions within the frame of DFT and MP2 approac...

by Omelchenko, I.V., Shishkin, O.V.
Published in Functional Materials (2017)

A semiempirical description of functionalized nanodiamonds with NV- color centers

by Luzanov, A.V., Zhikol, O.A., Omelchenko, I.V., Nizovtsev, A.P., Kilin, S.Ya., Puchkarchuk, A.L., Puchkarchuk, V.A.
Published in Functional Materials (2016)

Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes

by Zhikol, O.A., Luzanov, A.V., Omelchenko, I.V., Pushkarchuk, A.L., Pushkarchuk, V.A., Nizovstev, A.P., Kilin, S.Ya., Bezyazychnaya, T.V., Kuten', S.A.
Published in Functional Materials (2018)