Institut des Sciences Moléculaires d'Orsay




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Home > Directory > Falvo Cyril > Research > Publications



  • 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


  • 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
  • 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
  • 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
  • C. Falvo Linear and non-linear infrared response of one-dimensional vibrational Holstein polarons in the anti-adiabatic limit: Optical and acoustical phonon models. J. Chem. Phys. 148 (2018) 074103. Link


  • S. Yalouz, V. Pouthier, and C. Falvo Exciton-phonon dynamics on complex networks: Comparison between a perturbative approach and exact calculations Phys. Rev. E 96 (2017) 022304. Link
  • S. Yalouz, C. Falvo, and V. Pouthier The excitonic qubit coupled with a phonon bath on a star graph: anomalous decoherence and coherence revivals Quantum Inf. Process. 16 (2017) 143. Link
  • 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
  • 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


  • A. Schubert, C. Falvo, and C. Meier Mixed quantum-classical simulation of the vibrational relaxation of photolyzed carbon monoxide in a hemoprotein J. Chem. Phys., 145 (2016) 054108. Link
  • C. Falvo. A new interpretation of the meaning of the center of line slope from a two-dimensional infrared spectrum J. Chem. Phys., 144 (2016) 234103. Link
  • 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


  • A. Schubert, C. Falvo, and C. Meier. Vibrational-coherence measurement of nonequilibrium quantum systems by four-wave mixing Phys. Rev. A, 92 (2015) 053402. Link
  • C. Falvo, L. Daniault, T. Vieille, V. Kemlin, J.-C. Lambry, C. Meier, M. H. Vos, A. Bonvalet, and M. Joffre. Ultrafast dynamics of carboxy-hemoglobin: Two-dimensional infrared spectroscopy experiments and simulations. J. Phys. Chem. Lett., 6 (2015) 2216–2222. Link
  • 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


  • 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
  • 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
  • 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
  • F. Calvo, C. Falvo, and P. Parneix. Atomistic modeling of vibrational action spectra in polyatomic molecules: Nuclear quantum effects. J. Phys. Chem. A, 118 (2014) 5427–5436. Link


  • C. Falvo, A. Debnath, and C. Meier. Vibrational ladder climbing in carboxy-hemoglobin: Effects of the protein environment. J. Chem. Phys., 138 (2013) 145101. Link
  • A. Debnath, C. Falvo, and C. Meier. State-selective excitation of the CO stretch in carboxyhemoglobin by mid-IR laser pulse shaping: A theoretical investigation. J. Phys. Chem. A, 117 (2013) 12884–12888. Link
  • C. Falvo, F. Sanda, and S. Mukamel. Quasi-particle approach to 2d IR spectra of vibrational excitons in biomolecules: Molecular dynamics versus stochastic simulation protocols. In M. D. Fayer, editor, Ultrafast Infrared Vibrational Spectroscopy. CRC Press, 2013. Link
  • F. Calvo, C. Falvo, and P. Parneix. A simple but accurate potential for the naphthalene-argon complex: Applications to collisional energy transfer and matrix isolated ir spectroscopy. J. Chem. Phys., 138 (2013) 034305. Link
  • 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
  • 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
  • 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


  • 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
  • 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
  • N.-T. Van-Oanh, C. Falvo, F. Calvo, D. Lauvergnat, M. Basire, M.-P. Gaigeot, and P. Parneix. Improving anharmonic infrared spectra using semiclassically prepared molecular dynamics simulations. Phys. Chem. Chem. Phys., 14 (2012) 2381–2390. Link
  • F. Calvo, N.-T. Van-Oanh, P. Parneix, and C. Falvo. Vibrational spectra of polyatomic molecules assisted by quantum thermal baths. Phys. Chem. Chem. Phys., 14 (2012) 10503–10506. Link
  • X. Dai, M. Richter, H. Li, A. D. Bristow, C. Falvo, S. Mukamel, and S. T. Cundiff. Two-Dimensional Double-Quantum Spectra Reveal Collective Resonances in an Atomic Vapor. Phys. Rev. Lett., 108 (2012) 193201. Link
  • C. Falvo, W. Zhuang, Y. S. Kim, P. H. Axelsen, R. M. Hochstrasser, and S. Mukamel. Frequency Distribution of the Amide-I Vibration Sorted by Residues in Amyloid Fibrils Revealed by 2D-IR Measurements and Simulations. J. Phys. Chem. B, 116 (2012) 3322–3330. Link


  • C. Falvo and C. Meier. A fluctuating quantum model of the CO vibration in carboxyhemoglobin. J. Chem. Phys. 134 (2011) 214106. Link


  • J. Jiang, D. Abramavicius, C. Falvo, B. M. Bulheller, J. D. Hirst, and S. Mukamel. Simulation of Two-Dimensional Ultraviolet Spectroscopy of Amyloid Fibrils.
    J. Phys. Chem. B, 114 (2010) 12150–12156. Link


  • S. Bagchi, C. Falvo, S. Mukamel, and R. M. Hochstrasser. 2D-IR experiments and simulations of the coupling between amide-I and ionizable side chains in proteins : Application to villin headpiece. J. Phys. Chem. B. 113 (2009) 11260–11273. Link
  • C. Falvo, B. Palmieri, and S. Mukamel. Coherent Infrared Multidimensional Spectra of the OH stretching band in liquid water simulated by Direct Nonlinear Exciton Propagation. J. Chem. Phys. 130 (2009) 184501. Link


  • C. Falvo, T. Hayashi, W. Zhuang, and S. Mukamel. Coherent Two Dimensional Infrared Spectroscopy of a Cyclic Decapeptide Antamanide. A Simulation Study of the Amide-I and A Bands. J. Phys. Chem. B, 112 (2008) 12479. Link


  • C. Falvo, V. Pouthier, J. C. Eilbeck. Fast energy transfer mediated by multi-quanta bound states in a nonlinear quantum lattice Physica D 221 (2006) 58. Link


  • J. Edler, V. Pouthier, C. Falvo, R. Pfister, and P. Hamm. Vibrational Self-Trapping in an α-Helix. In T. Kobayashi, T. Okada, T. Kobayashi, K. A. Nelson, and S. Silvestri, editors, Ultrafast Phenomena XIV, volume 79 of Springer Series in Chemical Physics, pages 401–403. Springer, 2005. Link
  • C. Falvo and V. Pouthier. Vibron-polaron critical localization in a finite size molecular nanowire. J. Chem. Phys., 122 (2005) 014701. Link
  • C. Falvo and V. Pouthier. Vibron-polaron in α-helices. I. Single-vibron states J. Chem. Phys., 123 (2005) 184709. Link
  • C. Falvo and V. Pouthier. Vibron-polaron in α-helices. II. Two-vibron bound states. J. Chem. Phys., 123 (2005) 184710. Link


  • J. Edler, R. Pfister, V. Pouthier, C. Falvo, and P. Hamm. Direct Observation of Self-Trapped Vibrational States in α-Helices. Phys. Rev. Lett., 93 (2004) 105405. Link
  • V. Pouthier and C. Falvo. Relaxation channels of two-vibron bound states in α-helix proteins Phys. Rev. E, 69 (2004) 041906. Link


  • H. Nishimori, C. Falvo, and Y. Ozeki. Energy fluctuations at the multicritical point in two-dimensional spin glasses J. Phys. A: Math. Gen., 35 (2002) 8171. Link