42 citations · 156 across the 10 of their papers we have counts for
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Computational characterization of novel nanostructured materials: A case study of NiCl
Elizaveta B. Kalika, Alexey V. Verkhovtsev, Mikhail M. Maslov +2
A computational approach combining dispersion-corrected density functional theory (DFT) and classical molecular dynamics is employed to characterize the geometrical and thermo-mech…
All-nitrogen cages and molecular crystals: Topological rules, stability, and pyrolysis paths
Konstantin Katin, Valeriy Merinov, Alexey Kochaev +2
We have combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N-- N fuller…
Silicon rebirth: Metallic prismane allotropes of silicon for the next-gen technologies
Konstantin Katin, Konstantin Grishakov, Margarita Gimaldinova +1
We report the prediction of metallic quasione-dimensional -hybridized silicon allotropes in the form of prismanes. Silicon prismanes or polysilaprismanes are the silicon na…