Atomistic Simulations

Computer simulations based on atomistic and quantum simulations have proved to be a fundamental tool for the prediction of the properties of materials at the nanoscale and for the design of new materials. Our research group uses a combination of modeling based on different level of theory to gain fundamental understanding, develop new insights based on this understanding and then use these insights to develop new materials to be employed in the field of energy harvesting, photovoltaics, sensing, membrane technologies and catalysis. Often, our simulation results complement experimental investigations whose analysis and interpretation requires an insight from an atomistic perspective. The theoretical approaches we use range from classical molecular dynamics to quantum mechanics methods. Among ab initio approaches we mainly employ the Density Functional Theory (DFT) and Time Dependent DFT (TDDFT), which, at present time, are by far the most powerful methods for the prediction of the ground state and excited state properties of matter.

In recent years, we focused our investigations on the following topics:

  • Piezoelectric properties of ZnO nanowires for mechanical energy harvesting.
  • Hybrid organic/inorganic structures with applications in dye sensitized solar cells.
  • Interaction of gas molecules with ZnO surfaces and implications in oxide gas sensing mechanism.
  • Graphene based membrane for water desalination and gas separation.
  • Catalytic properties of Bimetallic Copper/Metal alloys and Doped/decorated rGO-based materials for oxygen and carbon dioxide reduction.



Figure 1 Panel (a) ZnO nanowire with hexagonal cross section; panel (b) TiO2 surface functionalized with hemi-squaraine dye; panel (c) Example of a structure modeling gas separation processes.


Contact information
Giancarlo Cicero
Tel. +39 011 090 4659