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On computation of the topological resonance energy (1982)

Mohar, B. ; Trinajstić, N.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 3 (1982), S. 28-36

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: 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.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540030106

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