Organic Chemistry

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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This is the version of the article before peer review or editing, as submitted by us to Electronic Structure. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it.


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