Georgios Fradelos Ph.D Student ENS-LYON Supervisors: Drs M.L. Bocquet & D. Loffreda Nationality Greek City of Birth Athens Age 26 Education M.Phil by research (Biophysics) University of Cambridge Department of Biochemistry Supervisor: Dr RW Broadhurst, assistant director of research Project: Multidimensional NMR studies of the SAM domain of the SLY protein B.Sc Biochemistry Queen Mary College, University of London

Motivation for applying for a theoretical MONET PhD project -Nanoscience Understanding condensed matter at an atomic scale Multidisciplinary area Linked disciplines: Materials science, Chemistry, Physics, Biology -MONET network Opportunity for collaborations with experimentalists and other theoreticians Transfer of knowledge between groups Travelling

Title of PhD project: Vibrational Spectroscopy of Quinoline and Quinoline Derivatives on Hydrated Pt (111) surface From First-Principle Approaches Introduction Cinchonidine (a cinchona alkaloid) is a chiral modifier providing enantioselectivity for a supported Pt catalyst in solvent conditions The investigation of a Pt(111) – cinchonidine system is challenging both theoretically and experimentally We study quinoline on a Pt (111) surface. Quinoline is the part of cinchonidine that directly Interacts with Pt. quinoline

Project outline A) UHV conditions -Investigation of adsorption and vibrations of quinoline & quinoline derivatives on Pt (111) surface using DFT (VASP code by G. Kresse, J. Furthmüller ) -IRAS simulations -STM and IETS simulations B) Hydrated surfaces: Studies of the effect of the solvent (water) on the adsorption and vibrational properties

Preliminary results:adsorption of quinoline on a Pt(111) surface Most stable adsorption geometry: BB-  10  7 (  4,5,8,3  910  67 ) Eads= - 2,123066eV Top view Side view

Top view Side View FB-  2  2 (  1,8 ) HF-  10  6 (  1,2  34,  56,  78,  910 ) HH-  10  6 (  1,2  34,  56,  78,  910 )  E ads = E ads_i - E ads_stable  E ads = 1, eV  E ads = 0, eV  E ads = 0, eV

THANKS I would like to thank my supervisors M.L Bocquet & D. Loffreda & all the scientists associated with the Monet network