Developing molecular descriptors

 Details

Rationalizing catalysts space is fundamental to move with a rationale towards better performing catalysts. The most useful approach is to use molecular descriptors able to capture the key properties defining the catalytic behavior. Within this research line, we focused on developing molecular descriptors that can capture the steric requirements of different ligands, based on the buried volume approach, and arriving to characterize the shape of the catalytic pocket using topographic steric maps.