Numerical calculations research background

In theoretical reports, this section is called, for example, Theoretical Basis or Theoretical Calculations instead of Experimental Details and includes sufficient mathematical detail to enable other researchers to reproduce derivations and verify numerical results. Include all background data, equations, and formulas necessary to the arguments, but lengthy derivations are best presented as supporting information. 

Oxidation of hydrocarbons has long been considered as a fundamental problem to atmospheric chemists, both from experimental and theoretical points of view, because of the inherent complexity. The reaction kinetics and mechanism of atmospheric hydrocarbons have been the focuses of numerous researches in both experimental and theoretical aspects. Although advances have been made in elucidation of the VOC oxidation mechanisms, large uncertainty and tremendous numbers of unexplored reactions still remain. Several review articles on the atmospheric degeneration of VOCs have been published [4,11-14]. In this review, recent advances in the application of theoretical methods to the atmospheric oxidation of biogenic hydrocarbons are discussed. We will introduce the backgrounds on the quantum chemical calculations and kinetic rate theories, recent progress on theoretical studies of isoprene and a-, y3-pinenes, and studies on other monoter-penes and sesquiterpenes. 

Based on the author s 30 years of research, engineering activities, and teaching in the field of complex polymer systems, this comprehensive survey of polymer applications illustrates their commonalities and the scientific background behind their many industrial uses. The text analyzes theoretical considerations which explain the origin of the singular properties of filled polymers, and it includes appendices which feature a selection of calculation worksheets that offer numerical illustrations of several of the theoretical considerations discussed in the book. 

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