A computer-based approach to describe the 13C NMR chemical shifts of alkanes by the generalized spectral moments of iterated line graphs

DOI10.1016/S0097-8485(99)00060-1zbMath1034.92039OpenAlexW1988517060WikidataQ52028319 ScholiaQ52028319MaRDI QIDQ4532703

Ernesto Estrada

Publication date: 16 June 2002

Published in: Computers & Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0097-8485(99)00060-1

zbMATH Keywords

tablesspectral momentschemical shiftsalkanesQSPRembedding frequencies

Mathematics Subject Classification ID

Applications of graph theory (05C90) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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