These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
Predi-XY manuscript.pdf (1.13 MB)

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

submitted 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.


Branco Weiss Fellowship


Email Address of Submitting Author


ETH Zurich



ORCID For Submitting Author


Declaration of Conflict of Interest

none to declare

Version Notes

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.