38 citations · 42 across the 6 of their papers we have counts for
6 papers
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…
Molecular hyperdynamics coupled with the nonorthogonal tight-binding approach: Implementation and validation
Konstantin P. Katin, Konstantin S. Grishakov, Alexey I. Podlivaev +1
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structur…
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…
Stone-Wales defects in nitrogen-doped C fullerenes: Insight from calculations
Konstantin Katin, Mikhail Maslov
Density functional theory is applied to study the mechanism of the Stone-Wales defect formation in pure and nitrogen-doped dodecahedral C fullerenes. The molecular structure…
Toward CL-20 crystalline covalent solids: On the dependence of energy and electronic properties on the effective size of CL-20 chains
Konstantin Katin, Mikhail Maslov
One-dimensional CL-20 chains have been constructed using CH molecular bridges for the covalent bonding between isolated CL-20 fragments. The energy and electronic properties of…