In this paper, the significant development, current challenges and future opportunities in the
field of chemical product design using computer-aided molecular design (CAMD) tools are …

Chapter 3 introduces the important but obscure topic of enumerating molecules.
Enumeration means two things: first to list things separately, one by one and second to …

This paper describes an integrated experimental and computational framework for
developing 3-D structural models for humic acids (HAs). This approach combines …

This paper presents an original computer-assisted structure elucidation systembased on a
stochastic approach. Using a randomized technique, it is shown that the number of chemical …

Publisher Summary This chapter describes a new methodology used in the estimation of the
thermodynamic properties of asphaltenes. This methodology combines computer assisted …

Over the past decades, chemical products have been constantly evolving to satisfy the
demands and requirements of market. Hence, there is a continuous search for new and …

In this work, a novel technique for molecular design is explored by generating compounds to
replace R-141b in polyurethane foam blowing applications. This technique, which is known …

The first step in the process of drug development is to determine those lead compounds that
demonstrate significant biological activity with regard to a target protein. Because this …

Overall one might break down the applications of enumeration in chemistry into two broad
areas, first an early historically important one concerning isomer enumeration, and second a …

Mathematical properties of recurrence relations, making them applicable to approximating
various physicochemical constants of organic compounds (A) in homologous series, are …