CHEMICAL GRAPH-THEORETICAL CLUSTER-EXPANSION AND DIAMAGNETIC SUSCEPTIBILITY Academic Article

abstract

• A general computationally amenable chemical graph-theoretical cluster expansion method is described and illustrated in application to the treatment of magnetic susceptibilities. The additive cluster expansion in terms of molecular fragments is found to entail certain linear near-dependences of graph-theoretical invariants, again as illustrated for magnetic susceptibilities. The general implementation and efficacy of the method are commented upon. 1992, American Chemical Society. All rights reserved.

authors

• Klein, Douglas

published proceedings

• JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES

author list (cited authors)

• SCHMALZ, T. G., KLEIN, D. J., & SANDLEBACK, B. L.

citation count

• 27

complete list of authors

• SCHMALZ, TG||KLEIN, DJ||SANDLEBACK, BL

publication date

• January 1992

publisher

• American Chemical Society (ACS)  Publisher

published in

• n0095-2338ISSN  Journal

Digital Object Identifier (DOI)

• 10.1021/ci00005a009

start page

• 54

end page

• 57

volume

• 32

issue

• 1

URL

• http://dx.doi.org/10.1021/ci00005a009