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Many‐body conjugated‐circuit computations
Author(s) -
Klein D. J.,
Liu X.
Publication year - 1991
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540121014
Subject(s) - conjugated system , computation , computer science , chemistry , algorithm , organic chemistry , polymer
A powerful algorithm for calculating conjugated‐circuit expectations for planar graphs is enunicated. The utility for systematizing quantitative resonance‐theoretic computations on conjugated hydrocarbons, and related species, is emphasized.