In
molecular design techniques, thermodynamic properties are predicted through
computational tools. Besides, the simple prediction methods explain the space of
molecular design while quantum mechanics can accurately predict the properties without
any kind of experimental data; however, it is a bit challenging. Therefore, in this
chapter, the significant advancement, demurrers in progression, and the future perspective
in designing the chemical compounds via using “computer-aided molecular design”
(CAMD) tools will be elucidated. Since the interest in designing novel and advanced
compounds is increasing with time, traditional methods are not efficient now. This
is the key factor in the advancement of CAMD tools. The work advancement different
classes of methods that predict the properties will be explained in the
chapter. Applications of CAMD in the single component product designs, mixture
designs, and also in integrated product designs will be evaluated. All the
difficulties while operating the designs and also in obtaining the results and
future perspectives will be reviewed. COSMO-CAMD successfully designs novel promising
solvents in the liquid-liquid extraction of phenol from water; therefore, it
will be explained thoroughly. Some would debate that theoretical tools in
computational chemistry can now come up with eager understandings of any
chemical process. Yet, the goblet of effective and reliable prediction of
compound reactivity has remained fugitive. Favorably, recent developments in
the electronic structure theory, which is based on both concepts, element, and
rank-scanty, along with the appearance of the highly sophisticated computer
architecture, prominently increased the time and length scales that can be simulated
using molecular dynamics. This opens the door for the newly proposed ab initio
nanoreactor method. Therefore, ab initio methods will be studied completely because
we argue that due to this development in molecular designs, the holy grail of computational
discovery for complex chemical reactivity is entirely within our reach.
Keywords: CAMD, COSMO, DFT, Geometry Optimization, in silico, IZA.