Computational tools, including evolutionary algorithms, were developed for global optimization of molecular aggregates (and applied to water, benzene, and methanol as solvent molecules) and binary atomic clusters (and applied to rare-gas systems). This can provide relevant information of the energetics and structures involved on microsolvation. Genetic algorithms have been developed and employed to obtain a direct fit of spectroscopic data of diatomic molecules as well as to model gas-surface interactions in soft-landing processes. Software to compare molecular structures and identify enantiomers (designated as SAICS) was also developed. We also provide an organic and organometallic synthetic laboratory to deliver new and innovative compounds to the Medicinal, Energy and Environmental Chemistry areas.