Over the past decades, multidimensional spectroscopy has proven to be a unique tool to investigate structural and dynamical properties of complex molecular systems such as peptides and proteins. My work focuses on using molecular dynamics simulations combined with quantum-chemistry calculations to simulate infrared time-resolved nonlinear spectroscopy such as 2D-IR. This work has been extended to simulate the interaction with intense laser pulses used for example in coherent control and vibrational ladder climbing experiments and to predict the spectroscopic signature of non-equilibrium systems.

References :

1. 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
2. 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
3. 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
4. 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
5. 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
6. 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
7. 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
8. 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
9. 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
10. 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
11. C. Falvo and C. Meier. A fluctuating quantum model of the CO vibration in carboxyhemoglobin. J. Chem. Phys. 134 (2011) 214106. Link
12. 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
13. 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
14. 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
15. 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
16. 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