Research Activity

My research activity is concerned with the application of electronic structure theory methods (Ab Initio MO, DFT, semiempirical MO, etc.) to molecular complex systems. Research themes that are currently under investigation are the following:

# Electronic Structure of Proteins (Quantum Molecular Biology)
Most researchers performing computational studies of biological macromolecules (proteins, DNA, etc) do employ molecular dynamics (MD) simulation, which is based on force-fields and classical potentials. These studies shed light on the atomic motion that characterizes biomolecules (eg. conformational transitions, large-scale movements of secondary structure, etc.). However, the role played by electrons (i.e. the Electronic Structure, ES) is almost never considered by such studies. I am interested in understanding how the ES determines the properties of biomolecules and the processes they take part to. In short, because proteins are made of nuclei surrounded by an electronic cloud, we cannot neglect the fundamental role of the latter for Life Science. A concept that appears to be extremely useful in understanding the relationship between the ES of a protein and its biological functionality is that of macrodipole. Hence, with the aid of electronic structure (QM) calculations, I am currently exploring the characteristics of Protein Macrodipoles.

# Design of Nanobuilding Blocks for Nanomaterials
Technological progress is often connected to the development of novel materials. Hence, Computational Chemistry plays an important role in the design process, especially for materials whose building blocks are molecules or clusters. With the aid of computers researchers can test the stability of novel building blocks and thence suggest which one is sutable for being synthesized in the laboratory.

# Theoretical Studies of Organometallic Reaction Mechanisms
Chemistry is the science of transformation. A huge number of chemical reactions have been studied in the last two centuries but most mechanisms are not yet fully understood at the atomic level. Here Computational Chemistry plays a key role in determining the most favorable reaction path that leads to the products. Reactions involving transition metal atoms are more challenging due to the complex electronic structure of these elements.

# Molecular Simulation of Confined Liquids (in collaboration with Professor Kurihara's Laboratory, IMRAM - Tohoku University)
Liquids confined in nanospaces display interesting properties which differ from those in bulk. Molecular simulation in combination with electronic structure calculations provides a new window into the physics and chemistry of such complex phenomena.

# Theoretical Studies of Cyclic Molecules with Extended π-electron Delocalization (in collaboration with Professor Dage Sundholm's group, Helsinki University)
Cyclacenes, porphyrinoids, and so on are molecules characterized by extended π-electron delocalization. As such, they represent interesting systems for studiying aromaticity (with respect to benzene) as well as the nature of ring currents.

# Computational Studies of Organic Natural Products (in collaboration with Professor Vinicio Galasso, University of Trieste)
Oragnic natural products are present in many organisms and plants. They often possess important pharmacological properties (antibiotic, anticancer, etc) which can be exploited by medicinal chemists. The first step following isolation is the characterization of their molecular structure and physico-chemical (eg. spectroscopic) properties. Here Computational Chemistry plays an important role because it reperesents an important tool that, in conjuction with experimental methods (NMR, IR, UV-vis spectroscopies, MS, etc) aids researchers engaged in the difficult process of structure elucidation. Besides this, these molecules possess interesting and appealing structures which are not seen in synthetic molecules.