544 citations · 2.3k across the 53 of their papers we have counts for
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Molecular Dynamics Study of sp-Defect Migration in Odd Fullerene: Possible Role in Synthesis of Abundant Isomers of Fullerenes
Alexander S. Sinitsa, Irina V. Lebedeva, Yulia G. Polynskaya +2
To explain recent experiment showing the role of odd fullerenes in formation of abundant fullerene isomers a reactive molecular dynamics (MD) study has been performed. Three types…
Universal description of potential energy surface of interlayer interaction in two-dimensional materials by first spatial Fourier harmonics
Alexander V. Lebedev, Irina V. Lebedeva, Andrey M. Popov +3
We propose a hypothesis that the potential energy surface (PES) of interlayer interaction in diverse 2D materials can be universally described by the first spatial Fourier harmonic…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
SIESTA: recent developments and applications
Alberto García, Nick Papior, Arsalan Akhtar +33
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and…
Two phases with different domain wall networks and a reentrant phase transition in bilayer graphene under strain
Irina V. Lebedeva, Andrey M. Popov
The analytical two-chain Frenkel-Kontorova model is used to describe domain wall networks in bilayer graphene upon biaxial stretching of one of the layers. We show that the commens…
Energetics and Structure of Domain Wall Networks in Minimally Twisted Bilayer Graphene under Strain
Irina V. Lebedeva, Andrey M. Popov
The parameters of the triangular domain wall network in bilayer graphene with a simultaneously twisted and biaxially stretched bottom layer are studied using the two-chain Frenkel-…