There are several different broad approaches to making correlations between chemical
structure and some desired property or bioactivity (either of which is here spoken of simply …

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …

A new molecular graph matrix, the reciprocal distance (RD) matrix, is defined. Its
nondiagonal elements are equal to the reciprocals of the topological distances between the …

Novel molecular descriptors based on a leverage matrix similar to that defined in statistics
and usually used for regression diagnostics are presented. This leverage matrix, called …

Abstract Different kinds of Local Vertex Invariants (LOVIs) derived from vertex degrees were
reviewed and investigated by comparison. Novel LOVIs, based on a multiplicative form of …

A graph-theoretical approach to structure-property relationships Page 1 7 9 1 6 [^‡^]5
Symposium on Graph TheoryinChemistry 2 4 A Graph-Theoretical Approach to Structure-Property …

We review algebraic characterizations of molecular structures and in particular consider
different matrices associated with a molecule as a source of novel graph invariants for use in …

A novel graph theoretical invariant based on the spectral moments of the edge adjacency
matrix (E) is proposed. Spectral moments of the E matrix are used to describe seven …

Graph theory has been used for modeling chemical structures, that is, chemical compounds,
intermediates, changes, reactions and mechanisms. Among the most important such …

A family of graph theoretical descriptors for atoms and for molecules is introduced: the
counts of all walks of increasing length (all walks as opposed toself-returning walks and to …