Modeling quantitative structure-property relationships in calculated reaction pathways using a new 3D quantum topological representation

Analytica Chimica Acta

Volumn 446, Issue 1-2, 2001, Pages 3-13

  Alsberg, Bjørn K ^a   Marchand Geneste, Nathalie ^a   King, Ross D ^a  

^a ABERYSTWYTH UNIVERSITY   (United Kingdom)

Author keywords

Atoms in molecules (AIM); Bader theory; Electrophilic addition; Intrinsic reaction coordinate (IRC); Markovnikov reaction; Multivariate analysis; Partial least squares (PLS) regression; Principal components analysis (PCA); Structure representation using quantum topology (StruQT)

Indexed keywords

ATOM; CHEMICAL BOND; CHEMICAL REACTION; CHEMICAL STRUCTURE; COMPRESSION; CONFERENCE PAPER; DENSITY; ELECTRON; MOLECULE; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM MECHANICS; REACTION ANALYSIS; THEORY; THREE DIMENSIONAL IMAGING;

EID: 0035914567     PISSN: 00032670     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0003-2670(01)00984-9     Document Type: Conference Paper

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