Francesca Ingrosso
Solvent effect on vibrational properties
Selected articles
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M. Altarsha, F. Ingrosso, M.F. Ruiz-López,"Cavity Closure Dynamics of Per-acetylated Cyclodextrins in Supercritical Carbon Dioxide" J. Phys. Chem. B 2012, 116, 3982.
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M. Altarsha, F. Ingrosso, M.F. Ruiz-López, "A New Glimpse into the CO2- Phylicity of Carbonyl Compounds", Chem. Phys. Chem. 2012, 13, 3397.
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E. San Fabián, F.Ingrosso, A.Lambert, M.Bernal-Uruchurtu, M.F. Ruiz-López ”Theoretical insights on electron donor-acceptor interactions involving carbon dioxide”, Chem. Phys. Lett. 2014, 601, 98.
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F. Ingrosso, M. Altarsha, F. Dumarçay, G. Kevern, D. Barth, A. Marsura, M.F. Ruiz-López ”Driving Forces Controlling Host-Guest Recognition in Supercritical Carbon Dioxide Solvent” Chem. Eur. J. 2016, 22, 2183.
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F. Ingrosso, M.F. Ruiz-López "Modeling Solvation in Supercritical CO2", ChemPhysChem 2017, 18, 2560.
Solvation in supercritical fluids
Solvation dynamics
Selected articles
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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.
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F. Ingrosso, G. Monard, M.-H. Farag, A. Bastida, M.F. Ruiz-López, "Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution" J. Chem. Theory Comput. 2011, 7, 1840.
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A. Marion, G. Monard, M.F. Ruiz-López, F. Ingrosso ”Water interactions with hydrophobic groups : Assessment and recalibration of semiempirical molecular orbital methods”, J. Chem. Phys. 2014, 141, 034106.
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M.H. Farag, A. Bastida, M.F. Ruiz-López, G. Monard, F. Ingrosso ”Vibrational Energy Relaxation of the Amide I Mode of N-Methylacetamide in D2O Studied through Born-Oppenheimer Molecular Dynamics”, J. Phys. Chem. B 2014, 118, 6186.
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M.H. Farag, M.F. Ruiz-López, A. Bastida, G. Monard, F. Ingrosso, ”Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme” J. Phys. Chem. B 2014, 119, 9056.
Selected articles
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F. Ingrosso, B. M. Ladanyi, B. Mennucci, M. D. Elola, J. Tomasi, "Solvation Dynamics in Acetonitrile: a Study Incorporating Solute Electronic Response and Nuclear Relaxation", J. Phys. Chem. B 2005, 109, 3553.
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F. Ingrosso, B. M. Ladanyi, B. Mennucci, G. Scalmani, "Solvation of Coumarin C153 in Supercritical Fluoroform", J. Phys. Chem. B 2006, 110, 4953.
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F. Ingrosso, B. M. Ladanyi, "Solvation of Coumarin C153 in Supercritical Fluoroform: A Simulation Study Based on 2-site and 5-site Models of the Solvent", J. Phys. Chem. B 2006,110, 10120.
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G. Cinacchi, F. Ingrosso, A. Tani, Solvation dynamics by Computer Simulations : Coumarin C153 in 1,4-Dioxane", J. Phys. Chem. B 2006, 110, 13633.
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F. Ingrosso, B.M. Ladanyi, "Intermolecular Structure and Collective Dynamics of Supercritical Fluoroform Studied by Molecular Dynamics Simulations", J. Phys. Chem. B, 2013, 117, 654.
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G. Prampolini*, F. Ingrosso*, A. Segalina, S. Caramori, P. Foggi, M. Pastore*, "Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)–Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT" J. Chem. Theory Comput. 2019 15 , 529-545.
