PLS prediction of hyperpolarizabilities for donor-bridge-acceptor organic systems

Journal of Computational Methods in Sciences and Engineering

Volumn 4, Issue 3, 2004, Pages 267-275

  De MacHado, A E A ^a   De Barros Neto, B ^a   De Da Gama, A A S ^a  

^a FEDERAL UNIVERSITY OF PERNAMBUCO   (Brazil)

Author keywords

AM1 TDHF methodology; chemometric techniques; nonlinear organic molecules; partial least squares regression (PLS); principal components analysis; semiempirical method; and hyperpolarizabilities

Indexed keywords

BRIDGES; CHEMICAL ANALYSIS; GROUND STATE; LEAST SQUARES APPROXIMATIONS; MOLECULES; NONLINEAR OPTICS; QUANTUM CHEMISTRY;

AM1/TDHF METHODOLOGY; CHEMOMETRIC TECHNIQUES; HYPERPOLARIZABILITIES; ORGANIC MOLECULES; PARTIAL LEAST SQUARES REGRESSION; PRINCIPAL COMPONENTS ANALYSIS; SEMI-EMPIRICAL METHODS;

PRINCIPAL COMPONENT ANALYSIS;

EID: 36949012602     PISSN: 14727978     EISSN: None     Source Type: Journal    
DOI: 10.3233/jcm-2004-4304     Document Type: Article

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