Computational Spectroscopy Line of research Simulation of spectra of molecules using ab-initio and molecular dynamics techniques. Staff Supervisor: Enrico BodoUniversity staff: Stefano Stranges Publications An experimental and theoretical investigation of XPS and NEXAFS of 5-halouracilsExperimental and Computational Investigation of Salophen-Zn Gas Phase Complexes with Cations: A Source of Possible Interference in Anionic RecognitionAdenosine monophosphate recognition by zinc–salophen complexes: IRMPD spectroscopy and quantum modeling studyConformational Change in the Mechanism of Inclusion of Ketoprofen in β-Cyclodextrin: NMR Spectroscopy, Ab Initio Calculations, Molecular Dynamics Simulations, and PhotoreactivityLanthanum(III) and Lutetium(III) in Nitrate-Based Ionic Liquids: A Theoretical Study of Their Coordination ShellAnion recognition by uranyl-salophen derivatives as probed by infrared multiple photon dissociation spectroscopy and ab initio modeling Collaborations National collaborations: Susanna Piccirillo (Tor Vergata)Lorenzo Avaldi (CNR)International collaborations: Debora Scuderi (Paris-Sud, Orsay)Riccardo Spezia (P.-M. Curie, Paris) Theme and ERC Theme: Biosystems and materials modellingERC: PE4_2 Spectroscopic and spectrometric techniquesPE4_6 Chemical physicsPE4_13 Theoretical and computational chemistry Traineeship offer Area di ricerca: Physical chemistryAvailability: two positionsCourse of study (advised): Chemistry
