544 citations · 2.3k across the 53 of their papers we have counts for
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Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer
Alexander S. Minkin, Irina V. Lebedeva, Andrey M. Popov +1
The potential energy surface (PES) of interlayer interaction of twisted bilayer graphene with vacancies in one of the layers is investigated via density functional theory (DFT) cal…
Multiscale modeling strategy to solve fullerene formation mystery
Andrey M. Popov, Irina V. Lebedeva, Sergey A. Vyrko +1
Since fullerene formation occurs under conditions where direct observation of atomic-scale reactions is not possible, modeling is the only way to reveal atomistic mechanisms which…
Healing of a hole in a carbon nanotube under electron irradiation in HRTEM
Irina V. Lebedeva, Andrey M. Popov, Andrey A. Knizhnik
Healing of a hole in a carbon nanotube under electron irradiation in HRTEM at room temperature is demonstrated using molecular dynamics simulations with the CompuTEM algorithm. For…
Transformation of a graphene nanoribbon into a hybrid 1D nanoobject with alternating double chains and polycyclic regions
Alexander S. Sinitsa, Irina V. Lebedeva, Yulia G. Polynskaya +6
Molecular dynamics simulations show that a graphene nanoribbon with alternating regions which are one and three hexagons wide can transform into a hybrid 1D nanoobject with alterna…