UNIME – University of Messina
Role of the Research Unit in ZAPPING
- Theoretical studies on the behavior of the target host-guest systems
- Density Functional calculations / Molecular Dynamics simulations on the nanocomposites
Prof. Simona Quartieri (Research Unit Coordinator)
Dipartimento di Scienze Matematiche e Informatiche, Scienze Fisiche e Scienze della Terra.
The research activity of Prof. Simona Quartieri is focused on experimental and theoretical studies of zeolites and porous materials in ambient and non-ambient conditions. These studies are carried out using: single crystals and powders X-ray diffraction (using conventional sources and synchrotron radiation), spectroscopic techniques (EXAFS, XANES) and ab -initio Molecular Dynamics. The main research projects developed by Prof. Quartier are: 1) the study of high pressure and high temperature behavior, cation exchange and diffusion in zeolites, by means of an integrated theoretical and experimental approach based on X-ray diffraction and molecular dynamics simulations; 2) local geometry studies, oxidation state and short-range ordering of minor and trace elements in silicates, by means of X-ray absorption spectroscopy (XAS).
Dr. Gloria Tabacchi
Dipartimento di Scienza e Alta Tecnologia (Università degli Studi dell’Insubria)
Gloria Tabacchi has a thorough expertise in the use of a broad set of computational/modeling techniques to study complex chemical systems of relevant interest for both fundamental physical chemistry and advanced applications in diverse fields of current technological interest. She can design, write and modify computer codes for quantum chemistry and molecular dynamics simulations. She has contributed to the computer code cp2k, freely available at http://www.cp2k.org. Her current research interests are focused on: 1) modeling and simulation of complex chemical systems; 2) Physico-chemical aspects of porous materials, including low-dimensionality, size confinement effects and reactivity, both at room conditions and at high pressure/temperature conditions; 3) Organic/inorganic hybrid functional materials; 4) Surface chemistry, molecule-material interfaces and molecule-to-material processes.