544 citations · 2.3k across the 53 of their papers we have counts for
57 papers
Trust-Limited Machine-Learning-Accelerated Nudged Elastic Band Calculations for Small-Polaron Hopping in Rutile TiO2
Ashish Kumar Singh, Irina V. Lebedeva
Nudged elastic band (NEB) calculations of small-polaron hopping are demanding because nuclear motion is coupled to a self-consistent localized electronic state. Near the charge-tra…
Library of carbon nanotube junctions: data-driven insights into structure-magnetotransport relationships
Juan Alberto Canché-Martín, Teresa Kulka, Jacek A. Majewski +3
Electronic transport in carbon nanotube (CNT) assemblies is controlled by a heterogeneous population of CNT--CNT junctions, yet most microscopic studies consider only a few represe…
Conductance of silicon nanotube junctions in high magnetic fields
Teresa Kulka, Juan Alberto Canché-Martín, Irina V. Lebedeva +2
We investigate coherent quantum transport through silicon nanotube (SiNT) junctions in high magnetic fields up to 60 T using a tight-binding model combined with the non-equilibrium…
Taming quantum interference: a route to high electrical conductance in carbon nanotube assemblies
Teresa Kulka, Agnieszka E. Lekawa-Raus, John S. Bulmer +6
In nanostructured networks, transport is governed by junctions between neighbouring building blocks. Improving their alignment and removing defects is the intuitive route to better…
Robust structural superlubricity of twisted graphene bilayer and domain walls between commensurate moiré pattern domains from first-principles calculations
Irina V. Lebedeva, Andrey M. Popov, Yulia G. Polynskaya +3
Twisted graphene layers exhibit extremely low friction for relative sliding. Nevertheless, previous studies suggest that the area contribution to friction for commensurate moiré sy…
Restriction of macroscopic structural superlubricity due to structure relaxation by the example of twisted graphene bilayer
Alexander S. Minkin, Irina V. Lebedeva, Andrey M. Popov +3
The effect of structure relaxation on the potential energy surface (PES) of interlayer interaction of twisted graphene bilayer is studied for a set of commensurate moiré systems us…