|
Condensed Matter Physical Chemistry Group
Prof. Ettore Fois
Dr. Gloria Tabacchi
Dr.
Federica Trudu
Dr.
Lara Giussani
Our
research activities involve the simulation of complex chemical systems or
events, either with first principles or empirical force field based
techniques.
The
basic idea underlying our research is the use of advanced computational
approaches for gaining insight on phenomena or systems difficult to
gather with experiment, with the ultimate goal to highlight and understand:
  properties and behavior of molecules,
condensed-matter systems and interfaces;
correlations between macroscopic (experimentally detected) and
molecular properties
microscopic
factors governing the experimentally observed behaviour.
In the course of our
activity, diverse research areas have been explored, ranging from solid
state and nanosystems physical chemistry to biochemistry, enzymology and
bioinorganic materials technology.
Close contact with
experimentalists, one of the leitmotifs of our group, has led to the
design of combined experimental-computational strategies
for the investigation of complex events at non standard conditions. Such
an integrated approach is based on the idea to exploit the modelling capabilities and the predictive power of simulation to integrate and complement information from experiments,
and, in feedback,
use simulation results to guide the
experimental work.
Our current research interests:
 Atomistic approach to Chemical Vapor Deposition
 Development
& application of DFT based polarizable force field models
 Enzymatic catalysis
 Temperature/pressure induced transitions
in minerals
 Zeolites, zeolite-based and mesoporous
materials:
Reactivity and catalysis
Behavior at high pressure
/high temperature conditions
Ti-Zeolites (TS-1)
Dye-Zeolite composites
Bio-inorganic hybrid
materials
Calculations are performed
mainly at the Insubria Scientific
Computational Center (System Manager:
Dr. Mario Oriani)
Back to home
|
