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On computation of the topological resonance energy
Author(s) -
Mohar B.,
Trinajstić N.
Publication year - 1982
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.540030106
Subject(s) - computation , resonance (particle physics) , computer science , topology (electrical circuits) , group (periodic table) , energy (signal processing) , instability , algorithm , mathematics , physics , quantum mechanics , combinatorics
The topological resonance energy ( TRE ) model was introduced independently by the Zagreb Group (in 1975) and by Aihara (in 1976). Several practical obstacles arise in the computation of TRE . Ways to surmount them are pointed out. Descriptions of algorithms, optimizations, and the efficient computer program are presented. Possible numerical instability is discussed.