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Titolo:
Modeling quantitative structure-property relationships in calculated reaction pathways using a new 3D quantum topological representation
Autore:
Alsberg, BK; Marchand-Geneste, N; King, RD;
Indirizzi:
Univ Wales, Dept Comp Sci, Aberystwyth SY23 3DB, Ceredigion, Wales Univ Wales Aberystwyth Ceredigion Wales SY23 3DB 3 3DB, Ceredigion, Wales
Titolo Testata:
ANALYTICA CHIMICA ACTA
fascicolo: 1-2, volume: 446, anno: 2001,
pagine: 3 - 13
SICI:
0003-2670(20011119)446:1-2<3:MQSRIC>2.0.ZU;2-M
Fonte:
ISI
Lingua:
ENG
Soggetto:
MOLECULAR-FIELD ANALYSIS; INTERATOMIC SURFACES; ATOMS;
Keywords:
structure representation using quantum topology (StruQT); intrinsic reaction coordinate (IRC); atoms in molecules (AIM); Bader theory; multivariate analysis; principal components analysis (PCA); partial least squares (PLS) regression; Markovnikov reaction; electrophilic addition;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
22
Recensione:
Indirizzi per estratti:
Indirizzo: Alsberg, BK Univ Wales, Dept Comp Sci, Aberystwyth SY23 3DB, Ceredigion, Wales Univ Wales Aberystwyth Ceredigion Wales SY23 3DB igion, Wales
Citazione:
B.K. Alsberg et al., "Modeling quantitative structure-property relationships in calculated reaction pathways using a new 3D quantum topological representation", ANALYT CHIM, 446(1-2), 2001, pp. 3-13

Abstract

The present article demonstrates how the recently developed structure representation using quantum topology (StruQT) approach enables easier interpretation and discovery of 3D quantitative structure-property relationships (QSPR) in calculated reaction pathways from ab initio methods. StruQT is based on the: atoms in molecules (AIM) theory where the use of critical points in the electron density distribution is of central importance. The reasons for using AIM theory are: (a) critical points provide a finite and highly compressed representation of a continuous 3D scalar field, (b) it is firmly rooted in quantum mechanics and (c) it provides a link between traditional chemical concepts and quantum mechanics which is crucial for the interpretation of QSPR models. (C) 2001 Elsevier Science B.V. All rights reserved.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 02/12/20 alle ore 18:29:29