Projects...
Ziegler-Natta catalysis
With a globale market of over 55 MT in 2013, the market share of isotactic polypropylene (iPP) among the largest-volume synthetic polymers continues to grow. Notwithstanding the competition by molecular catalysts, classical MgCl2-supported Ziegler-Natta systems (ZNS) are still leading in iPP production technology. These systems partly represent black-boxes from a mechanistic standpoint and are definitely far from perfection. The two facts together prompted us to launch an intensive research program revisiting the subject with an integrated state-of-the-art experimental and computational approach.
Drug Discovery
is the process by which new candidate dications are discovered. Since sequencing of the human genome which allowed rapid cloning and synthesis of large quantities of purified proteins, it has become common practice to use high throughput screening of chemical libraries of synthetic small molecules and natural products against isolated biological targets which are hypothesized to be disease modifying in a process known as reverse pharmacology. Hits from these screens are then tested in cells and then in animals (in human too) for efficacy.
Molecular crystals
With the aim to disclose the conditions that can favor the formation of acentric structures in molecular crystals, we report, in this paper, a theoretical analysis (ab initio density functional theory with periodic boundary) of the lattice energy and density of all the packing modes. The transitions between polar and centrosymmetric polymorphs are of diffusive type, and single crystals are not preserved, while the transitions between different polar polymorphs can be of single-crystal-to-single-crystal type.
