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Ingrosso Francesca

Version Française Ingrosso Francesca

Associate Professor, HdR

Email :
Phone : +33 (0)3 72 74 52 73
Fax : +33 (0)3 72 74 52 71
Address :
SRSMC UMR 7565, CNRS-Université de Lorraine
Boulevard des Aiguillettes, BP 70239
54506 Vandoeuvre-lès-Nancy Cedex, France





Research Domain
  • Theoretical and Computational Chemistry.
  • Quantum Chemistry.
  • Solvation in the Liquid and in the Supercritical Phase. 

Research Topics

  • Modelling solute-solvent interactions and development of adapted strategies.
  • Analysis of the effect of the environment on the vibrational properties and on the electronic transitions in complex molecular systems.
  • Theoretical study of vibrational energy transfer (inter- et intra-molecular).
  • Computational simulations in the condensed phase (liquids and supercritical fluids).

Other Responsibilities

  • Member of the Lab Council (SRSMC Lab) since February 2009.
  • Codirector (with Benoît Guillot) of the R12 Thematic Axis, (Electron Density and Electronic Structure, Intermolecular Interactions), Institut Jean Barriol.
  • Joint coordinator of the scientific activities (seminars, workshops, etc.) for the SRSMC Lab.
  • Coordinator of the RCTF M2-PhD theoretical chemistry teaching for the Université de Lorraine site.
  • Member of the Scientific Committee, ThéMS GDR.


  • Chemistry, Physics, Biology (first year) : The Structure of Atoms and Molecules. Thermochemistry. Solution Chemistry.
  • Chemistry, Physics (third year) : Quantum Chemistry ; Molecular Modeling. 
  • Master in Molecular Chemistry : Molecular Modeling, Theoretical Organic Chemistry ; Molecular Modeling, Computer Lab ; Quantum Chemistry.
  • Master in Theoretical Chemistry and Computer Science : Modeling Solute-Solvent Interactions.


  • Habilitation à Diriger des Recherches, Université de Lorraine, June 2017. Parrain Scientifique : Prof. Manuel F. Ruiz-López.
  • Maître de Conférences, Nancy Université, since September 2008.
  • Postdoc : Marie Curie Individual Fellowship, Ecole Normale Supérieure, Paris, France, 2007-2008.  Prof. James T. Hynes.
  • Postdoc : Max Born Institut, Berlin, and ENS-Paris, France, 2006-2007. Prof. Thomas Elsaesser (Berlin) and Prof. James T. Hynes (Paris).
  • Postdoc : Colorado State University, Fort Collins, CO, USA, 2005-2006. Prof. Branka M. Ladanyi.
  • Visiting researcher : Colorado State University, Fort Collins, CO, USA, 2003. Prof. Branka M. Ladanyi.
  • PhD sponsored by the MIUR, Università di Pisa, Italy, 2002-2005. Prof. Jacopo Tomasi.


  • Societé Chimique de France.
  • EMLG.

Selected Publications (2003-2009)

  1. F. Ingrosso, B. Mennucci, J. Tomasi, ”Quantum Mechanical Calculations Coupled with a Dynamical Continuum Model for the Description of Dielectric Relaxation : Time Dependent Stokes Shift of Coumarin C153 in Polar Solvents”, J. Mol. Liquids 2003, 108, 21.
  2. F. Ingrosso, B. M. Ladanyi, B. Mennucci, M. D. Elola and J. Tomasi, ”Solvation Dynamics in Acetonitrile : a Study Incorporating Solute Electronic Response and Nuclear Relaxation”, J. Phys. Chem. B 2005, 109, 3553.
  3. F. Ingrosso, B. M. Ladanyi, B. Mennucci and G. Scalmani, ”Solvation of Coumarin C153 in Supercritical Fluoroform”, J. Phys. Chem. B 2006, 110, 4953.
  4. B. Mennucci, M. Caricato, F. Ingrosso, C. Cappelli, R. Cammi, J. Tomasi, G. Scalmani, M. J. Frisch How the Environment Controls Absorption and Fluorescence Spectra of PRODAN:A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media”, J. Phys. Chem. B 2008, DOI : 10.1021/jp076138m.
  5. F. Ingrosso, R. Rey, T. Elsaesser, J. T. Hynes, "Ultrafast Energy Transfer from Intramolecular Bend to Librations in Liquid Water" J. Phys. Chem. A 2009, 113, 6657.

Recent Publications in the SRSMC Lab



Ingrosso, F., Altarsha, M., Dumarçay, F., Kevern, G., Barth, D., Marsura, A., & Ruiz-López, M. F. (2016). Inside Back Cover: Driving Forces Controlling Host-Guest Recognition in Supercritical Carbon Dioxide Solvent (Chem. Eur. J. 9/2016). Chemistry – A European Journal, 22(9), 2183.
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Loboda, O., Ingrosso, F., Ruiz-López, M. F., Reis, H., & Millot, C. (2016). Dipole and quadrupole polarizabilities of the water molecule as a function of geometry: FULL PAPER. Journal of Computational Chemistry, .
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Loboda, O., Ingrosso, F., Ruiz-López, M. F., Szalewicz, K., & Millot, C. (2016). Geometry-dependent distributed polarizability models for the water molecule. The Journal of Chemical Physics, 144(3), 034304.
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Farag, M. H., Ruiz-López, M. F., Bastida, A., Monard, G., & Ingrosso, F. (2015). Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme. J. Phys. Chem. B, 119(29), 9056–9067.
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Ingrosso, F., & Polguere, A. (2015). How Terms Meet in Small-World Lexical Networks: The Case of Chemistry Terminology. Terminology and Artificial Intelligence (TIA 2015), , 167–171.
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Farag, M. H., Bastida, A., Ruiz-López, M. F., Monard, G., & Ingrosso, F. (2014). Vibrational Energy Relaxation of the Amide I Mode of N-Methylacetamide in D2O Studied through Born–Oppenheimer Molecular Dynamics. J. Phys. Chem. B, 118(23), 6186–6197.
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Marion, A., Monard, G., Ruiz-López, M. F., & Ingrosso, F. (2014). Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods. The Journal of Chemical Physics, 141(3), 034106.
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Muñoz-Losa, A., Martins-Costa, M. T. C., Ingrosso, F., & Ruiz-López, M. F. (2014). Correlated ab initio molecular dynamics simulations of the acetone–carbon dioxide complex: implications for solubility in supercritical CO2. Molecular Simulation, 40(1-3), 154–159.
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San Fabian, E., Ingrosso, F., Lambert, A., Bernal-Uruchurtu, M., & Ruiz-López, M. F. (2014). Theoretical insights on electron donor-acceptor interactions involving carbon dioxide. Chem. Phys. Lett., 601, 98–102.
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Altarsha, M., Yeguas, V., Ingrosso, F., Lopez, R., & Ruiz-Lopez, M. F. (2013). A Taste for Chiral Guests: Investigating the Stereoselective Binding of Peptides to β-Cyclodextrins. J. Phys. Chem. B, 117(11), 3091–3097.
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Ingrosso, F., & Ladanyi, B. M. (2013). Intermolecular Structure and Collective Dynamics of Supercritical Fluoroform Studied by Molecular Dynamics Simulations. J. Phys. Chem. B, 117(2), 654–667.
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Miguel Azofra, L., Altarsha, M., Ruiz-Lopez, M. F., & Ingrosso, F. (2013). A theoretical investigation of the CO2-philicity of amides and carbamides. Theor. Chem. Acc., 132(4), 1–9.
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Altarsha, M., Ingrosso, F., & Ruiz-López, M. F. (2012). Cavity Closure Dynamics of Peracetylated β-Cyclodextrins in Supercritical Carbon Dioxide. J. Phys. Chem. B, 116(13), 3982–3990.
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Altarsha, M., Ingrosso, F., & Ruiz-Lopez, M. F. (2012). A New Glimpse into the CO2-Philicity of Carbonyl Compounds. ChemPhysChem, 13(14), 3397–3403.
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Ingrosso, F., Monard, G., Farag, M. - H., Bastida, A., & Ruiz-López, M. - F. (2011). Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution. Journal Of Chemical Theory and Computation, 7(6), 1840–1849.
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