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Automatic Determination of Oxidation Number on in-silico basis using Electronegativity through a Semantic Markup system in XML

by Durairaj Vijayasarathi, Panneerselvam Vinoth, Asok Kumar Jana, Punnaivanam Sankar
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International Journal of Computer Applications
Foundation of Computer Science (FCS), NY, USA
Volume 150 - Number 3
Year of Publication: 2016
Authors: Durairaj Vijayasarathi, Panneerselvam Vinoth, Asok Kumar Jana, Punnaivanam Sankar
10.5120/ijca2016911477

Durairaj Vijayasarathi, Panneerselvam Vinoth, Asok Kumar Jana, Punnaivanam Sankar . Automatic Determination of Oxidation Number on in-silico basis using Electronegativity through a Semantic Markup system in XML. International Journal of Computer Applications. 150, 3 ( Sep 2016), 22-28. DOI=10.5120/ijca2016911477

@article{ 10.5120/ijca2016911477,
author = { Durairaj Vijayasarathi, Panneerselvam Vinoth, Asok Kumar Jana, Punnaivanam Sankar },
title = { Automatic Determination of Oxidation Number on in-silico basis using Electronegativity through a Semantic Markup system in XML },
journal = { International Journal of Computer Applications },
issue_date = { Sep 2016 },
volume = { 150 },
number = { 3 },
month = { Sep },
year = { 2016 },
issn = { 0975-8887 },
pages = { 22-28 },
numpages = {9},
url = { https://ijcaonline.org/archives/volume150/number3/26075-2016911477/ },
doi = { 10.5120/ijca2016911477 },
publisher = {Foundation of Computer Science (FCS), NY, USA},
address = {New York, USA}
}
%0 Journal Article
%1 2024-02-06T23:55:53.655216+05:30
%A Durairaj Vijayasarathi
%A Panneerselvam Vinoth
%A Asok Kumar Jana
%A Punnaivanam Sankar
%T Automatic Determination of Oxidation Number on in-silico basis using Electronegativity through a Semantic Markup system in XML
%J International Journal of Computer Applications
%@ 0975-8887
%V 150
%N 3
%P 22-28
%D 2016
%I Foundation of Computer Science (FCS), NY, USA
Abstract

A methodology to determine the oxidation numbers of every atom in a chemical structure is arrived on in-silico basis. This method involves a structure markup system developed in XML, where the electron environment of every atom is encoded explicitly. The calculation of oxidation number is achieved automatically through a structure editor, ChemEd utilizing the electronegativity attributes of every atom in the structure markup.

References
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Index Terms

Computer Science
Information Sciences

Keywords

Oxidation Number XML Chemical Bonding Chemical Structure Electronegativity.

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