Topological model to quantify the global reactivity indexes as local in Diels-Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
type: Item
instance of: scholarly article
title: Topological model to quantify the global reactivity indexes as local in Diels-Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
zbMATH Open document ID: 1402.92462
author: Alejandro Morales-Bayuelo
author: Ricardo Vivas-Reyes
publication date: 2013-02-11T00:00:00Z
Mathematics Subject Classification ID: 92E20
Mathematics Subject Classification ID: 81V55
zbMATH DE Number: 6135287
zbMATH Keywords: Diels-Alder reactions
zbMATH Keywords: density functional theory (DFT)
zbMATH Keywords: molecular quantum similarity
zbMATH Keywords: TGSA
zbMATH Keywords: Fukui function
zbMATH Keywords: global and local reactivity indexes
describes a project that uses: GAUSSIAN
MaRDI profile type: Publication
full work available at URL: s10910-012-0069-8
OpenAlex ID: W2124879874
DOI: 10.1007/S10910-012-0069-8
published in: Journal of Mathematical Chemistry
description: scientific article; zbMATH DE number 6135287