Predi-XY: A Python Program for Automated Generation of NICS-XY-Scans Based on an Additivity Scheme


We detail the development of a new Python-based program for automatic generation of NICS-XY-Scans of cata-condensed polycyclic aromatic systems.
The program uses an underlying additivity scheme, which enables generation of the Scans using only smaller building blocks within the larger systems, and circumvents the need for quantum mechanical calculations.

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