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ANT:UI: An interactive 3D tool for preparing ANT.Gaussian molecular junction geometries

Martinez-Garcia, A. et al.
arXiv (All) · Papers
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mesoscale-and-nanoscale-physics
ANT.UI is a Python graphical interface that automates the construction of molecular-junction geometries for NEGF-DFT quantum transport calculations. Through a real-time 3D viewer, users interactively position electrodes and molecules and generate complete, ready-to-run input files for Gaussian and A
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