Graph of atomic orbitals and the molecular structure-descriptors based on it

The graph of atomic orbitals (GAO) is a novel type of molecular graph, recently proposed by one of the authors. Various molecular structure-descriptors computed for GAO are compared with their analogs computed for ordinary molecular graphs. The quality of these structure-descriptors was tested for c...

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Main Authors:	ANDREY A. TOROPOV, IVAN GUTMAN, BORIS FURTULA
Format:	Article
Language:	English
Published:	Serbian Chemical Society 2005-04-01
Series:	Journal of the Serbian Chemical Society
Subjects:	graph of atomic orbitals (GAO) molecular structure-descriptor topological index
Online Access:	http://www.shd.org.yu/HtDocs/SHD/vol70/No4/JSCS_V70_No4-13.pdf

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spelling	doaj-30a540a1639f4063ace203194b1a3ce22020-11-24T23:33:52ZengSerbian Chemical Society Journal of the Serbian Chemical Society0352-51392005-04-01704669674Graph of atomic orbitals and the molecular structure-descriptors based on itANDREY A. TOROPOVIVAN GUTMANBORIS FURTULAThe graph of atomic orbitals (GAO) is a novel type of molecular graph, recently proposed by one of the authors. Various molecular structure-descriptors computed for GAO are compared with their analogs computed for ordinary molecular graphs. The quality of these structure-descriptors was tested for correlation with the normal boiling points of alkanes and cycloalkanes. In all the studied cases, the results based on GAO are similar to, and usually slightly better than, those obtained by means of ordinary molecular graps.http://www.shd.org.yu/HtDocs/SHD/vol70/No4/JSCS_V70_No4-13.pdfgraph of atomic orbitals (GAO)molecular structure-descriptortopological index
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	ANDREY A. TOROPOV IVAN GUTMAN BORIS FURTULA
spellingShingle	ANDREY A. TOROPOV IVAN GUTMAN BORIS FURTULA Graph of atomic orbitals and the molecular structure-descriptors based on it Journal of the Serbian Chemical Society graph of atomic orbitals (GAO) molecular structure-descriptor topological index
author_facet	ANDREY A. TOROPOV IVAN GUTMAN BORIS FURTULA
author_sort	ANDREY A. TOROPOV
title	Graph of atomic orbitals and the molecular structure-descriptors based on it
title_short	Graph of atomic orbitals and the molecular structure-descriptors based on it
title_full	Graph of atomic orbitals and the molecular structure-descriptors based on it
title_fullStr	Graph of atomic orbitals and the molecular structure-descriptors based on it
title_full_unstemmed	Graph of atomic orbitals and the molecular structure-descriptors based on it
title_sort	graph of atomic orbitals and the molecular structure-descriptors based on it
publisher	Serbian Chemical Society
series	Journal of the Serbian Chemical Society
issn	0352-5139
publishDate	2005-04-01
description	The graph of atomic orbitals (GAO) is a novel type of molecular graph, recently proposed by one of the authors. Various molecular structure-descriptors computed for GAO are compared with their analogs computed for ordinary molecular graphs. The quality of these structure-descriptors was tested for correlation with the normal boiling points of alkanes and cycloalkanes. In all the studied cases, the results based on GAO are similar to, and usually slightly better than, those obtained by means of ordinary molecular graps.
topic	graph of atomic orbitals (GAO) molecular structure-descriptor topological index
url	http://www.shd.org.yu/HtDocs/SHD/vol70/No4/JSCS_V70_No4-13.pdf
work_keys_str_mv	AT andreyatoropov graphofatomicorbitalsandthemolecularstructuredescriptorsbasedonit AT ivangutman graphofatomicorbitalsandthemolecularstructuredescriptorsbasedonit AT borisfurtula graphofatomicorbitalsandthemolecularstructuredescriptorsbasedonit
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Graph of atomic orbitals and the molecular structure-descriptors based on it

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