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

30 September 2020, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

aromaticity
NICS-XY-Scan
Python
Additivity
Polycyclic aromatic systems
NICS aromaticity indices
NICS Aromaticity Index
NICS scan profiles

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Now Published

Predi-XY: a python program for automated generation of NICS-XY-scans based on an additivity scheme [opens in a new tab]
Alexandra Wahab, Felix Fleckenstein, Stefan Feusi, Renana Gershoni-Poranne journal article
Electronic Structure , Volume 2, Issue 4
Online publication date: Dec 30, 2020

Version History

Sep 30, 2020 Version 1

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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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.13019591.v1
D O I: 10.26434/chemrxiv.13019591.v1 [opens in a new tab]

Funding

Branco Weiss Fellowship

Author’s competing interest statement

none to declare

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