Computational Chemistry Project

Modern technology is based on a large number of “new materials” that from now on, and even more in the near future, will characterize our society. The enormous chemical variability has led to a multiplication of physico – chemical studies to identify, characterize and produce new materials, but these studies can still manage to explore only a minimal part of the possible combinations. In addition to the traditional experimental chemical and physical studies, computational quantum chemistry can, nowadays, provide accurate methods that simulates the behavior of matter at the atomic level by mathematical models using high-power computers. With the latest advances in computational chemistry we can “design” materials and predict their properties, we can simulate their behavior in situations not easily reproducible in the laboratory, but, above all, we can develop different lines of research in a more efficient way.

Our research team has a strong background in theoretical chemistry and physics and has been active in different fields of quantum chemistry and classical molecular mechanics/dynamics for the development of theoretical methods and computational algorithms. The technical expertise covers many tools of computational chemistry and physics: DFT, post-HF, hybrid QM/MM, plane-wave approaches for solids, implicit and explicit solvation models, classical and quantum molecular dynamics (MD), Monte Carlo methods and, more recently, parametrization of all-atom based reactive force fields. The research activity takes advantage of a dedicated in-home computational facility with a large cluster of multicore servers.

Our activity is mainly focused on molecular modelling for basic research and applications in materials chemistry:

· computational-theoretical approaches to the modelling of properties, visible, UV and x-ray spectroscopies applied to  molecules, aggregates and materials;
· development and implementation of (multiscale) models and methods to study nanostructures, nano systems and supramolecular aggregates;
· Investigation of the structural and spectroscopical properties of biomolecules (amino acids, peptides, DNA fragments) in complex environments as aqueous solutions, metal and metal oxide surfaces.