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Predi-XY: A Python Program for Automated Generation of NICS-XY-Scans Based on an Additivity Scheme
preprintsubmitted on 29.09.2020, 10:41 and posted on 30.09.2020, 07:07 by Alexandra Wahab, Felix Fleckenstein, Stefan Feusi, Renana Gershoni-Poranne
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.