Research in Physical and Computational Chemistry

The group has several research activities in various fields of experimental and theoretical/computational Physical Chemistry.  

The laboratory activities are focussed on the study of chemical reactions (with and without catalysts) in gas and in liquid phase. To this aim we use advanced spectroscopic techniques to characterize and describe reactions mechanisms. The techniques used include in situ and operando techniques, also carrying on experiments on large facilities for synchrotron radiation and neutron scattering experiments. 

The activity in Chemical Theory and Computation has two main streams: one more applicative and the other focussed on methods development. Applications are addressed to the study of molecules and macromolecules of biological interest, using computational techniques ranging from classical molecular dynamics, to high-level quantum chemistry and ab-initio and mixed quantum/classical dynamics. 

The development of methods is dedicated to the search for algorithms and variational wave functions for the solution of problems of chemical interest through the use of Quantum Computing.
 
Main research topics:
  • Molecular mechanisms of Natural Photosynthesis, in particular through the study of the protein complex Photosystem II. 
  • Study of the mechanisms of formation and of the structural characterization of catalysts for artificial photosynthesis. 
  • Modelling of OGOX (Oligogalacturonico-oxidase) proteins 
  • Algorithms and variational wavefunction for Quantum Computers 
  • Simulations of Deep Eutectic Solvents 
  • Organometallic systems anchored onto nanoparticles with magnetic properties 
  • Synthesis and characterization ofMetal Organic Frameworks for hydrogen sustainable production through Water Splitting reaction.
  • Drug-delivery applications by means of functionalizedMetal Organic Frameworks

Founded research projects:

  • IDEAS (European Research Council Project) on multiscale modelling simulations of biomolecule (Principal Investigator prof. L. Guidoni 2009-2015).
  • PON-MIUR project for the study of the molecular mechanisms at the basis of Natural and Artificial Photosynthesis.
  • Two PhD projects founded by PON-MIUR in collaboration with italian industries. The projects are dealing with Quantum Computing techniques applied to Quantum Chemistry problems. The projects are in collaboration with IBM-Italia, Data Reply and the IBM-Zurich research Center. 
  • Innovative Training Network (ITN) project entitled MOlecular QUantum Simulations (MOQS www.moqs.eu).
Active international collaborations:
  • Biophysics and Photosynthesis group. Freie Universitaet Berlin, Germany  
  • Group of Advanced Algorithms for Quantum Simulations. IBM-Research Center, Zurich, Switzerland  
  • Groups of Infra-Red action Spectroscopy. University of Paris XIII and University of Paris-Sud, France  
  • Group of Protein Engineering, Institute for Biophysics. Johannes Kepler University of Lins, Austria  
  • Groups of Catalysis, Department of Chemistry, University of Oslo  
University and National collaborations:
  • Maria Benedetta Mattei, MESVA, Università dell’Aquila
  • Istituto di Fisica della Materia. CNR Montelibretti  
  • Gruppo di Chimica Fisica e Materiali. Università di Messina  
  • Dipartimento di Scienze di Base e Applicate per L’Ingegneria (SBAI). Università di Roma La Sapienza  
  • Gruppo di Chimica Industriale e Catalisi del Dipartimento di Scienze Chimiche e Geologia. Università di Cagliari  
  • Gruppo di Scienza delle Superfici del Dipartimento di Chimica. Università di Torino  
  • Gruppi di Fotosintesi e Chimica Fisica. CNR e Università di Bari