544 citations · 2.3k across the 53 of their papers we have counts for
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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…