Results 271 to 280 of about 40,391 (296)

Basic Chemical Graph Theory

2017
Graph Theory applied in Chemistry is called Chemical Graph Theory. This interdisciplinary science takes problems (like isomer enumeration, structure elucidation, etc.) from Chemistry and solve them by Mathematics (using tools from Graph Theory, Set Theory or Combinatorics), thus influencing both Chemistry and Mathematics.
openaire   +1 more source

Chemical graph theory. IV. On the cyclic polynomial

International Journal of Quantum Chemistry, 1983
AbstractThe definition of the cyclic polynomial of conjugated hydrocarbons is offered. The combinatorial characteristics of this polynomial are investigated. The most important property of the cyclic polynomial is that it can be used for enumeration of conjugated circuits.
J. Seibert, N. Trinajstića
openaire   +1 more source

Caterpillar (Gutman) Trees in Chemical Graph Theory

1990
Gutman trees (also known as caterpillar trees and benzenoid trees) are demonstrated to be elegant storage devices of information on graph-theoretical properties of many mathematical objects including benzenoid graphs, rook boards, king polyomino graphs, Clar graphs, and Young diagrams.
openaire   +1 more source

The generalized padé approximants and chemical graph theory

International Journal of Quantum Chemistry, 1988
AbstractThe theory of the Baker–Gammel approximants is applied to the spectral density function associated with the adjacency matrix. As a result, various upper and lower bounds to topological invariants are obtained in a systematic manner. In particular, the (N, M)‐type lower bound to the total π‐electron energy of benzenoid hydrocarbons is derived ...
openaire   +1 more source

Chemical graph theory

Journal of Molecular Structure: THEOCHEM, 1988
P. Křivka, R.B. Mallion, N. Trinajstić
openaire   +1 more source

Chemical Graph Theory—The Mathematical Connection

2006
Abstract The impact that research done in chemical graph theory (CGT) had and has on “serious” or “pure” mathematics is examined. Although this impact is minor, it is not fully negligible. By means of two case studies we intend to demonstrate the following general features of the CGT → Mathematics connection: (a) Scholars familiar with chemistry ...
openaire   +1 more source

Chemical Applications of Graph Theory

Journal of Chemical Information and Computer Sciences, 1992
Jerry Ray Dias, George W A Milne
openaire   +1 more source

Solved and Unsolved Problems in Chemical Graph Theory

1993
Abstract Chemistry and graph theory meet in several areas which are briefly reviewed. A few solved and unsolved problems are discussed: generalized centers in cyclic graphs; irreducible sequences in polymers; cages; spectral graph theoretical problems; k-factorable graphs with k≥ 1, and perfect matchings with k = 1.
openaire   +1 more source

Information-Theoretic Methods in Chemical Graph Theory

2011
During recent years, information theory has been used extensively in chemistry for describing chemical structures and providing good correlations between physicochemical and structural properties. In this chapter, we present a survey on information-theoretic methods which are used in chemical graph theory.
openaire   +1 more source

Investigation of chemical space networks using graph measures and random matrix theory

Journal of Mathematical Chemistry, 2022
Santosh Kumar, N Sukumar, Santosh Kumar   +2 more
exaly