Add to ORKGA method of evaluating Pauling bond orders of conjugated hydrocarbons is outlined. It is based on the reduction of a molecular graph by excising the bond in question and other bonds for which a unique assignment of bond character is possible. The method is general and applicable to alternant and non-alternant systems as well as to cata- and pericondensed hydrocarbons
Every molecule has two or more atoms linked to each other through a bond. The number of bonds betwee...
The concept of bond order can be derived exclusively from the properties o.f the density matrix. Aft...
Abstract Bond orders and formal charges are fundamental chemical descriptors. In cheminformatic appl...
A method of evaluating Pauling bond orders of conjugated hydrocarbons is outlined. It is based on th...
The graph spectral theory of conjugated molecules is presented. It is shown that the number of bondi...
The total n-electron energy and chemical stability of conjugated hydrocarbons are discussed using th...
Local and longe range contributions to bond order are calculated for several benzenoid and non-benze...
Author Institution: Laboratory of Molecular Structure and Spectra Department of Physics, University ...
In the present note we would like to report a further application1 of the Sachs formula2 to conjugat...
This paper describes a few basic characteristics of Ruedenberg bond order from both resonance-theore...
An algorithm for enumeration of the Kekule structures of non-branched cata-condensed conjugated syst...
Closed shell bonding can be described by a theory that relates the manner that atoms fill their oute...
Various graph-theoretical techniques for the calculation of the determinant of the adjacency matrix ...
An algorithm ds described for the systematic numbering o,f benz,enoid hydrocarbons. The sum of decim...
Graph theoretical rules, based on the Sachs theorem, for . computing the characteristic polynomials ...
Every molecule has two or more atoms linked to each other through a bond. The number of bonds betwee...
The concept of bond order can be derived exclusively from the properties o.f the density matrix. Aft...
Abstract Bond orders and formal charges are fundamental chemical descriptors. In cheminformatic appl...
A method of evaluating Pauling bond orders of conjugated hydrocarbons is outlined. It is based on th...
The graph spectral theory of conjugated molecules is presented. It is shown that the number of bondi...
The total n-electron energy and chemical stability of conjugated hydrocarbons are discussed using th...
Local and longe range contributions to bond order are calculated for several benzenoid and non-benze...
Author Institution: Laboratory of Molecular Structure and Spectra Department of Physics, University ...
In the present note we would like to report a further application1 of the Sachs formula2 to conjugat...
This paper describes a few basic characteristics of Ruedenberg bond order from both resonance-theore...
An algorithm for enumeration of the Kekule structures of non-branched cata-condensed conjugated syst...
Closed shell bonding can be described by a theory that relates the manner that atoms fill their oute...
Various graph-theoretical techniques for the calculation of the determinant of the adjacency matrix ...
An algorithm ds described for the systematic numbering o,f benz,enoid hydrocarbons. The sum of decim...
Graph theoretical rules, based on the Sachs theorem, for . computing the characteristic polynomials ...
Every molecule has two or more atoms linked to each other through a bond. The number of bonds betwee...
The concept of bond order can be derived exclusively from the properties o.f the density matrix. Aft...
Abstract Bond orders and formal charges are fundamental chemical descriptors. In cheminformatic appl...