1 Determination of the molecular structure through single-crystal X-ray diffraction methods.
2 Study of the electron density distribution and of the electrostatic properties of organic molecular crystals of chemical and pharmaceutical interest. The electrostatic properties are recovered from both ab initio methods (gas-phase and solid state) and X-ray experimental determinations in the temperature range 100-300 K.
3 Computational modelling of molecular nanojunctions
4 Computational modeling of reaction mechanisms on oxide surfaces
PROJECTS
“Strengthening chemical and biological waste management in Central Asia countries for improved security and safety risk mitigation” – CABICHEM – Dr. Matteo Guidotti – participant – 2018-2020.
“Raw Matters Ambassadors at Schools 3.0” – RM@SCHOOLS 3.0 – Dr. Armida Torreggiani – participant – 2018-2020.
“Raw Materials Students Internships in East South East Europe” – RAISESEE – Dr. Vladimiro DalSanto – participant – 2019-2021.
“Theoretical study of WO3 surface reactivity towards oxygenated volatile organic compounds” – VOCWO3 – Dr. R. Soave - CINECA-ISCRAC HP10CGSFJF– 2020.
“Modeling of the electronic properties of WO3-based nanosensors upon gas adsorption” – WO3GAS – Dr. R. Soave - CINECA-ISCRAC HP10CPEB70– 2019.
“Understanding the improved efficiency of solar cells based on CNT-SiOx-Si heterojunction after NO2 and/or NH3 adsorption through accurate DFT
calculations” – DFTforCN – Dr. R. Soave – CINECA-ISCRAC HP10C3WT12 – 2017.
“Improved efficiency of solar cells based on CNT-SiOx-Si heterojunction after NO2
and/or NH3 adsorption” – CNT-mole – Dr. R. Soave – CINECA-ISCRAC – HP10CFF374
“Frontier research in spectroscopy and molecular dynamics: from simple molecular systems to supramolecular aggregates and advanced materials” - PRIN 2010-2011 - Unità Operativa Locale del Politecnico di Milano - Prof. G. Resnati, Politecnico di Milano - 2013-2016.
RESEARCH INTERESTS
Crystal structures, X-ray diffraction, ab initio calculations, critical raw materials
SCIENTIFIC SKILLS
X-ray Diffraction Techniques, DFT, Crystallography, Computational modelling in the solid state, Critical Raw Materials
RESEARCH AREA
Research Groups
