Ab-initio Calculations, Molecular Modelling and Spectra Simulations of Molecules and Materials
The Laboratory for the Theoretical Studies of Chemico-physical Properties of Materials is equipped with the instrumentations and softwares designed to study the behavior of materials at the molecular and mesoscale levels which can then be coupled with the experimental results. In this way it is possible to correlate the chemico-physical properties of the materials (composition, oxidation state of the elements, etc.) and the structure (crystalline / amorphous, polymer conformation, etc.) with their macroscopic properties (conductivity, mechanic resistance, reactivity, etc.).
The available programs allow to simulate polymers, composite materials, crystals, general molecules (even large aggregates) and to study their molecular dynamics, with the main aim of understanding the mechanisms underlying their behaviors, thus giving the possibility for a further development on novel materials exhibiting the desired properties.
• “DFT (Density-functional theory)”: simulation of materials at an atomic level;
• “Ab initio and Molecular modelling”: to investigate the materials at a mesoscale level and carry out the molecular dynamic studies which, for example, permit to correlate the conductivity phenomena with the dielectric relaxations of materials;
• NMR, XRD and IR spectra simulation: simulation of infrared (IR), nuclear magnetic resonance (NMR) and X-ray diffraction spectra of optimized structure obtained by DFT calculations or by ab-initio and molecular dynamic methods. In this way, it is possible to compare the results with the experimental data and further optimize the calculated structure of the investigated material, especially with very complex systems.
