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Predi-XY manuscript.pdf (1.13 MB)

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

preprint
submitted on 29.09.2020 and posted on 30.09.2020 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.

Funding

Branco Weiss Fellowship

History

Email Address of Submitting Author

renana.poranne@org.chem.ethz.ch

Institution

ETH Zurich

Country

Switzerland

ORCID For Submitting Author

0000-0002-2233-6854

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.

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