Spectroscopy and electronic structure of biomolecular isomers

The functionalities, reactions, biochemical interactions and diversities of life are best understood by the structural properties of biomolecular building blacks and their isomers. The biomolecular isomers such as drugs contain crucial information of the structure-property-functionality relationship responsible for the diversity of the molecules. Properties conformers and chiral enantiomers present challenges to many experimental measurements and hence computational studies have played an essential role to investigate such isomers. This has triggered insight in comprehending, rationalizing and studying state of the art in functional materials development at molecular level, hereby opening new doors for understanding, designing and control property/function targeted new materials.