Laboratory of Computational Molecular Sciences
Laboratory of Computational Molecular Sciences
Jorge Marques
Associate Professor
The Laboratory of Computational Molecular Sciences belongs to the Soft Matter research group of the Coimbra Chemistry Centre (CQC) and is located at the Department of Chemistry of the University Coimbra.
Computational tools, including evolutionary algorithms, have been 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 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) has also been developed.