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Atomistix ToolKit

Atomistix ToolKit (ATK) is a commercial software for atomic-scale modeling and simulation of nanosystems. The software was originally developed by… 
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Atomistix Virtual NanoLabDensity functional theoryElectronic structureList of quantum chemistry and solid-state physics software

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Computational physicsComputational science

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2018
2018
Phenol and Methanol Detector Based on Pristine Graphene Nano-sheet: A First Principles Study
Over the last decade graphene and its derivatives have stimulated the interest of researchers due to their extraordinary… 
2017
2017
Modeling of current-voltage and dl/dV-characteristics of nanocontact “Niobium — Carbon nanotube (5, 5) — Niobium”
The paper investigated the current-voltage and dI/dV-characteristics of nanocontact “Niobium — Carbon nanotube (5,5) — Niobium… 
2017
2017
New approaches for first-principles modelling of inelastic transport in nanoscale semiconductor devices with thousands of atoms
We present two different methods which both enable large-scale first-principles device simulations including electron-phonon… 
2016
2016
First Principle Analysis of (10-Boranylanthracene-9-yl)borane-Based Molecular Single-Electron Transistor for High-Speed Low-Power Electronics
A molecular single-electron transistor (SET) with (10-Boranylanthracene-9-yl)borane molecule as an island has been analyzed in an… 
2015
2015
Electron Transport Properties of Graphene Device with Au Electrodes: A First-principles Investigation
We present a first-principles investigation of electron transport in graphene contact with Au electrodes. Using destiny function… 
2015
2015
Rectification and Spin Filtering Effects in Benzene Molecules Connected Via Co and N Atoms
The transport properties in molecule consisting of two phenyl-rings connected via Co and N atoms are investigated by first… 
2015
2015
Computational Study of Interfaces between 2 D MoS 2 and Surroundings
The extracted mobilities from MoS2 devices are usually much lower than the theoretical value. Without understanding the origin of… 
2012
2012
Structural And Electronic Properties of Two-Dimensional Silicene, Graphene, and Related Structures
2011
2011
Realization of Magnetic RAM using Magnetic Tunneling Junction in atomic level
Magnetic RAM (MRAM) is the non-volatile memory device with excellent endurance. Magnetic Tunneling Junction (MTJ) is the basic… 
2011
2011
Simulation of tunneling magneto-resistance in Fe/MgO/Fe junction
The conductivity asymmetry of junctions with insulating MgO barriers embedded between ferromagnetic Fe electrodes has been… 
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