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. [Pg.232]

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). [Pg.268]

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