Cambridge Open Engage home
What is Cambridge Open Engage?
How to Submit
Browse
About
News [opens in a new tab]

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

Supplementary weblinks

Title
Description
Actions
Title
Description
Actions
View

Comments

Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.

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.

Metrics

2,252
675
0
Views
Downloads
Citations

License

CC logo
CC
BY logo
BY
NC logo
NC
ND logo
ND
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

Share