a) Quantum Chemical Topological (QCT) methods and development of SW codes for their implementation for molecular and condensed phase systems (TOPOND module in CRYSTAL-17 code, NCI-Milano, XD) and for ab-initio and X-ray derived electron densities; (b) Development of new chemical bonding descriptors in real space, like the Source Function for the electron densities, the spin density and the electrostatic potential (with application to enantiomers separation in HPLC; (c) extension of Non-Covalent Interactions Reduced Density Gradient approach to X-ray derived experimental electronic densities in crystals; (d) development of QCT methods for spin polarized systems and for electron spin density topology; (e) applications of QCT methods to material science (thermoelectric materials, phase change materials, lithium batteries, etc.); (f) application of QCT methods to exotic bonding in systems under pressure; (g) extension of Pauling’s bond valence models to systems with metal-metal bonds
PROJECTS
Center for Materials Crystallography (http://cmc.chem.au.dk/), CMC, Bo B. Iversen (Aarhus University), Responsabile UR italiana, 2015-2020
1) Relazioni tra misure di accoppiamento di quadrupolo elettrico nucleare e la topologia di densita’ di carica teorica e/o sperimentale, CNR/CONICIT (progetto congiunto Italia-Venezuela), Responsabile italiano, 1991/1993
2) Development and Applications of the Hartree-Fock Method to Materials Science, Programma Human Capital and Mobility, contract CHRX CT93 0155, Vic Saunders, Associate Contractor, 1994-1997
3) Nano-Engineering of High Performance Thermoelectrics, NANOTHERMEL, V Programma Quadro Comunità Europea, attività Compatible and Sustainable Growth, project G5RD-CT2000-00292, Mamoun Muhammed, Principal contractor, 2001-2004.
4) Memorie non volatili a semiconduttore su scala nanometrica basate sul cambiamento di fase, Fondazione Cariplo Fondi Chiusi 2005, CARIPLO 2005-1245responsabili di progetto: Carlo Gatti (CNR-ISTM), Andrea Lacaita (Politecnico di Milano); Carlo Gatti responsabile UR CNR-ISTM, 2006-2008
5) Center for Materials Crystallography (http://cmc.chem.au.dk/), CMC, Bo B. Iversen (Aarhus University), Responsabile UR italiana, 2009-2014
curriculum vitae
RESEARCH INTERESTS
Quantum Chemical Topology, Quantum Crystallography, Chemical Bond Theory, Phase Change Materials, Organic electrodes Li Batteries, Enantioseparation through HPLC
SCIENTIFIC SKILLS
Development of Quantum Chemical Topology SW codes; Development of new Chemical bond descriptors; Chemical bonding theories; Design of novel heavy atom free, green Li/Na batteries; Phase change materials;
RESEARCH AREA
Research Groups
