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A. Martinez-Garcia

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Preprint Sep 2026

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

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 ANT.Gaussian without...

A. Martinez-Garcia, J. J. Palacios, C. Sabater · 0 citations

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