Chemical graph theory statistics

With the development of quantum chemistry and statistical mechanics in the mid-1950s, the chemical graph theory in the mid-1970s, the use of computers in retro-synthesis, and graphical bioinformatics since the year 2000, the characterization of Kant of chemistry as a systematic art or experimental doctrine," although still, in part, true, holds only for parts of chemistry. Just as probabilities and mechanics started to transform parts of physics 100 years ago into mathematical physics, so in more recent times quantum chemistry, statistical mechanics, chemical graph theory, the use of computers in retro-synthesis, and graphical bioinformatics started to transform parts of chemistry into mathmatical chemistry. 

Mathematical Treatment of the Axioms of Chemistry To treat. .. by means of axioms, those chemical sciences in which already today mathematics plays an important part in the first rank are quantum chemistry, statistical mechanics, chemical graph theory, and graphical bioinformatics. 

Correlation methods discussed include basic mathematical and numerical techniques, and approaches based on reference substances, empirical equations, nomographs, group contributions, linear solvation energy relationships, molecular connectivity indexes, and graph theory. Chemical data correlation foundations in classical, molecular, and statistical thermodynamics are introduced. 

The term computational chemistry can refer in its broadest sense to a wide range of methods that have been developed to give insight into the fundamental behavior of chemical species. Such methods include, but are not necessarily limited to, those related to quantum mechanics (1), molecular mechanics (or force-field calculations) (2), perturbation theory (3), graph theory (4), or statistical thermodynamics (5). For the purposes of this chapter, comments will be restricted to force-field and quantum-based calculations, since these are the techniques that have been used in work on lignin. Furthermore, these methods have been reviewed in a very readable book by Clark (6). 

Mathematics and statistics, graph theory, computational chemistry and molecular modelling techniques enable the definition of a large number of theoretical descriptors characterizing physico-chemical and biological properties, reactivity, shape, steric hindrance, etc. of the whole molecule, molecular fragments and substituents. 

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