principia

I started my research experience with experimental physical chemistry and chaos theory; then, when I started my PhD I moved to theoretical chemistry. I am particularly interested in the study of quantum and statistical mechanical properties of condensed phase systems by means of computer simulations.

The main computational techniques used are Classical Molecular Dynamics (MD), Car-Parrinello MD, Born-Oppenheimer MD and basis set based Ab Initio calculations.

For simulating classic systems I use codes developed by me and/or within the group, mainly written in Fortran 77/90/95. For calculations on quantum systems, I use some commercial or freely available codes as CPMD, CP2k, Gaussian03 and Turbomole.

Short overviews on my research interests are given in the following links.

  1. Water-HCl Nanoclusters
  2. Ionic and Molecular Polarization
  3. Solvation Shell Exchange and Ionic Mobility
  4. Plasticizers in Lithium Ion Batteries
  5. Belousov-Zhabotinsky Reaction