The presence of polycyclic aromatic hydrocarbons (PAHs) in the interstellar medium was suggested nearly 30 years ago after the observation of the so-called unidentified infrared bands in the emission spectra of a large variety of astronomical objects. However up to now no clear identification of a specific PAH has been done. My work focuses on simulating the dynamics of PAHs and their spectroscopic signature using classical and quantum simulations.

References :

1. M. A. Bonnin, C. Falvo, F. Calvo, T. Pino, and P. Parneix Simulating the structural diversity of carbon clusters across the planar-to-fullerene transition. Phys. Rev. A 99 (2019) 042504. Link
2. G. Mulas, C. Falvo, P. Cassam-Chenaï, and C. Joblin Anharmonic vibrational spectroscopy of polycyclic aromatic hydrocarbons (PAHs)]. J. Chem. Phys., 149 (2018) 144102. Link
3. F. Calvo, P. Parneix, and C. Falvo Atomistic modeling of the infrared response of fullerenes under hydrostatic pressure. J. Phys. Cond. Mat. 30 (2018) 474001. Link
4. C. Falvo, A. Gamboa-Suárez, S. Cazayus-Claverie, P. Parneix, and F. Calvo Isomerization kinetics of flexible molecules in the gas phase : Atomistic versus coarse-grained sampling. J. Chem. Phys. 149 (2018) 072334. Link
5. P. Parneix, A. Gamboa, C. Falvo, M. A. Bonnin, T. Pino, and F. Calvo, Dehydrogenation effects on the stability of aromatic units in polycyclic aromatic hydrocarbons in the interstellar medium : A computational study at finite temperature Mol. Astro. 7 (2017) 9-18. Link
6. G. A. Garcia, J. Krüger, B. Gans, C. Falvo, L. H. Coudert, and J.-C. Loison Valence shell threshold photoelectron spectroscopy of the CHxCN (x = 0-2) and CNC radicals J. Chem. Phys., 147 (2017) 013908. Link
7. B. Gans, F. Holzmeier, J. Krüger, C. Falvo, A. Röder, A. Lopes, G. A. Garcia, C. Fittschen, J.-C. Loison, and C. Alcaraz Synchrotron-based valence shell photoionization of CH radical J. Chem. Phys., 144 (2016) 204307. Link
8. N. Lamarre, C. Falvo, C. Alcaraz, B. Cunha de Miranda, S. Douin, A. Flütsch, C. Romanzin, J. C. Guillemin, S. Boyé-Péronne, and B. Gans.Photoionization spectroscopy of CH3C3N in the vacuum-ultraviolet range. J. Mol. Spectrosc., 315 (2015) 206-216. Link
9. G. Féraud, T. Pino, C. Falvo, P. Parneix, T. Combriat, and P. Bréchignac. Intramolecular processes revealed using UV-laser-induced IR-fluorescence : A new perspective on the "channel three" of benzene. J. Phys. Chem. Lett., 5 (2014) 1083–1090. Link
10. P. Bréchignac, G. A. Garcia, C. Falvo, C. Joblin, D. Kokkin, A. Bonnamy, P. Parneix, T. Pino, O. Pirali, G. Mulas, and L. Nahon. Photoionization of cold gas phase coronene and its clusters : Autoionization resonances in monomer, dimer, and trimer and electronic structure of monomer cation. J. Chem. Phys., 141 (2014) 164325. Link
11. M. A. Martin-Drumel, O. Pirali, C. Falvo, P. Parneix, A. Gamboa, F. Calvo, and P. Brechignac. Low- energy vibrational spectra of flexible diphenyl molecules : biphenyl, diphenylmethane, bibenzyl and 2-, 3- and 4-phenyltoluene. Phys. Chem. Chem. Phys., 16 (2014) 22062–22072. Link
12. M. A. Martin-Drumel, O. Pirali, Y. Loquais, C. Falvo, and P. Bréchignac. Lowest energy vibrational modes of some naphthalene derivatives : Azulene, quinoline, isoquinoline-experiment and theory. Chem. Phys. Lett., 557 (2013) 53–58. Link
13. C. Falvo, H. Friha, T. Pino, Z. Dhaouadi, P. Parneix, F. Calvo, and P. Brechignac.Effects of hydrogen dissociation on the infrared emission spectra of naphthalene : theoretical modeling. Phys. Chem. Chem. Phys., 15 (2013) 10241–10250.Link
14. H. Friha, G. Féraud, T. Troy, C. Falvo, P. Parneix, P. Bréchignac, Z. Dhaouadi, T. W. Schmidt, and T. Pino. Visible photodissociation spectra of the 1- and 2-methylnaphthalene cations : Laser spectroscopy and theoretical simulations. J. Phys. Chem. A, 117 (2013) 13664–13672. Link
15. G. Féraud, Y. Carpentier, T. Pino, Y. Longval, E. Dartois, T. Chamaillé, R. Vasquez, J. Vincent, P. Parneix, C. Falvo, and P. Bréchignac. Infrared emission from photo-excited gaseous benzene : detection with a new home-made spectrometer. In C. Stehlé, C. Joblin, and L. d’Hendecourt, editors, European Conference on Laboratory Astrophysics - ECLA, volume 58 of EAS Publications Series, pages 379–384, 2012. Link
16. C. Falvo, F. Calvo, and P. Parneix. Probing the spin multiplicity of gas-phase polycyclic aromatic hydrocarbons through their infrared emission spectrum : A theoretical study. J. Chem. Phys., 137 (2012) 064303. Link