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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

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2019
2019
Prediction of Adsorption Probability of Oxidizing and Reducing Species on 2-D Hybrid Junction of rGO-ZnO From First Principle Analysis
The target of this paper is to theoretically investigate the probability of gas (both oxidizing and reducing) adsorption on the… 
2018
2018
Adsorption probability of CH4, H2O and H2 in two-dimensional zinc oxide matrix: A prediction by DFT analysis
The aim of the paper is to investigate the physisorption probability of CH4, H2O and H2 in graphene like two-dimensional (2D… 
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… 
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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