Francesca Ingrosso

Publications

Article dans une revue (45)

A Molecular Dynamics Study of the Solvation Properties of Sugars in Supercritical Carbon Dioxide Alexandrine Lambert,Francesca Ingrosso Molecules, 2025, 30 (6), pp.1256. ⟨10.3390/molecules30061256⟩ Article dans une revue hal-04987512v1
Substituent Effect on the Nucleophilic Aromatic Substitution of Thiophenes With Pyrrolidine: Theoretical Mechanistic and Reactivity Study Jean‐thomas Pouzens,Salma Souissi,Benjamin Ludwig,Guillaume Le Breton,Francesca Ingrossoet al. Journal of Computational Chemistry, 2025, 46 (19), ⟨10.1002/jcc.70169⟩ Article dans une revue hal-05269143v1
Molecular integral equations theory in the near critical region of CO&lt;sub&gt;2&lt;/sub&gt; Mohamed Houssein Mohamed,Luc Belloni,Daniel Borgis,Francesca Ingrosso,Antoine Carof Journal of Molecular Liquids, 2025, 418, pp.126623. ⟨10.1016/j.molliq.2024.126623⟩ Article dans une revue hal-04850087v2
On the Local Structure of Water Surrounding Inorganic Anions Within Layered Double Hydroxides Abderrahmane Semmeq,Kanika Anand,Antoine Carof,Adolfo Bastida,Francesca Ingrosso Molecules, 2025, 30 (8), pp.1678. ⟨10.3390/molecules30081678⟩ Article dans une revue hal-05041376v1
Tautomeric contributions to the absorption spectrum of [2,2′-bipyridyl]-3,3′-diol in water unveiled by molecular dynamics with accurate quantum mechanically derived force-fields Giacomo Prampolini,Vishal Porwal,Antoine Carof,Francesca Ingrosso Journal of Molecular Liquids, 2024, 396, pp.123898. ⟨10.1016/j.molliq.2023.123898⟩ Article dans une revue hal-04384063v1
Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental Study Vishal Porwal,Erwan André,Antoine Carof,Adolfo Bastida Bastida Pascual,Cédric Carteretet al. Molecules, 2024, 29 (8), pp.1853. ⟨10.3390/molecules29081853⟩ Article dans une revue hal-04552162v1
Structural and Electronic Properties of Novel Azothiophene Dyes: A Multilevel Study Incorporating Explicit Solvation Effects Laura Vautrin,Alexandrine Lambert,Faouzi Mahdhaoui,Riad El Abed,Taoufik Boubakeret al. Molecules, 2024, 29 (17), pp.4053. ⟨10.3390/molecules29174053⟩ Article dans une revue hal-04681004v1
Non-Phenomenological Description of the Time-Resolved Emission in Solution with Quantum–Classical Vibronic Approaches—Application to Coumarin C153 in Methanol Javier Cerezo,Sheng Gao,Nicola Armaroli,Francesca Ingrosso,Giacomo Prampoliniet al. Molecules, 2023, 28 (9), pp.3910. ⟨10.3390/molecules28093910⟩ Article dans une revue hal-04297245v1
Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulations Vishal Kumar Porwal,Antoine Carof,Francesca Ingrosso Journal of Computational Chemistry, 2023, 44 (23), pp.1898-1911. ⟨10.1002/jcc.27171⟩ Article dans une revue hal-04153406v1
Interrogating the mechanism of the solvation dynamics in BmimBF4/PC mixtures: A cooperative study employing time-resolved fluorescence and molecular dynamics Yevheniia Smortsova,François-Alexandre Miannay,Thomas Gustavsson,Frédéric Sauvage,Francesca Ingrossoet al. Journal of Molecular Liquids, 2021, 340, pp.117163. ⟨10.1016/j.molliq.2021.117163⟩ Article dans une revue hal-03466314v1
Optical properties of photodynamic therapy drugs in different environments: the paradigmatic case of temoporfin Busenur Aslanoglu,Ilya Yakavets,Vladimir Zorin,Henri-Pierre Lassalle,Francesca Ingrossoet al. Physical Chemistry Chemical Physics, 2020, 22 (29), pp.16956-16964. ⟨10.1039/D0CP02055a⟩ Article dans une revue hal-02912976v1
Molecular insights into the carbon dioxide–carboxylate anion interactions and implications for carbon capture Walid Harb,Francesca Ingrosso,Manuel Ruiz-Lopez Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2019, 138 (7), ⟨10.1007/s00214-019-2472-8⟩ Article dans une revue hal-02184557v1
Transition-Metal-Free Approach for the Direct Arylation of Thiophene: Experimental and Theoretical Investigations towards the (Het)-Aryne Route Catherine Demangeat,Tarak Saied,Romain Ramozzi,Francesca Ingrosso,Manuel Ruiz-Lopezet al. European Journal of Organic Chemistry, 2019, 2019 (2-3), pp.547-556. ⟨10.1002/ejoc.201801173⟩ Article dans une revue hal-02186820v1
Short- and Long-Range Solvation Effects on the Transient UV–Vis Absorption Spectra of a Ru(II)–Polypyridine Complex Disentangled by Nonequilibrium Molecular Dynamics Giacomo Prampolini,Francesca Ingrosso,Javier Cerezo,Alessandro Iagatti,Paolo Foggiet al. Journal of Physical Chemistry Letters, 2019, 10 (11), pp.2885-2891. ⟨10.1021/acs.jpclett.9b00944⟩ Article dans une revue hal-03445148v1
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 Giacomo Prampolini,Francesca Ingrosso,Alekos Segalina,Stefano Caramori,Paolo Foggiet al. Journal of Chemical Theory and Computation, 2019, 15 (1), pp.529-545. ⟨10.1021/acs.jctc.8b01031⟩ Article dans une revue hal-03447261v1
Electronic Interactions in Iminophosphorane Superbase Complexes with Carbon Dioxide Francesca Ingrosso,Manuel Ruiz-Lopez Journal of Physical Chemistry A, 2018, 122 (6), pp.1764-1770. ⟨10.1021/acs.jpca.7b11853⟩ Article dans une revue hal-01964855v1
Evaluation of temoporfin affinity to β-cyclodextrins assuming self-aggregation Ilya Yakavets,Henri-Pierre Lassalle,Igor Yankovsky,Francesca Ingrosso,A. Monariet al. Journal of Photochemistry and Photobiology A: Chemistry, 2018, 367, pp.13-21. ⟨10.1016/j.jphotochem.2018.07.046⟩ Article dans une revue hal-01861135v1
Modeling Solvation in Supercritical CO2 Francesca Ingrosso,Manuel Ruiz-Lopez ChemPhysChem, 2017, 18 (19), pp.2560-2572. ⟨10.1002/cphc.201700434⟩ Article dans une revue hal-01964857v1
Physical Chemistry in France Francesca Ingrosso,Manuel Ruiz-Lopez,Alain Walcarius ChemPhysChem, 2017, 18 (19), pp.2558-2559. ⟨10.1002/cphc.201700907⟩ Article dans une revue hal-01941811v1
Driving Forces Controlling Host-Guest Recognition in Supercritical Carbon Dioxide Solvent. Francesca Ingrosso,Muhannad Altarsha,Florence Dumarçay,Gwendal Kevern,Danielle Barthet al. Chemistry - A European Journal, 2016, 22 (9), pp.2972-2979. ⟨10.1002/chem.201503780⟩ Article dans une revue istex hal-01496660v1
Geometry-dependent distributed polarizability models for the water molecule Oleksandr Loboda,Francesca Ingrosso,Manuel Ruiz-Lopez,Krzysztof Szalewicz,Claude Millot The Journal of Chemical Physics, 2016, 144 (3), pp.034304. ⟨10.1063/1.4939519⟩ Article dans une revue hal-01964860v1
Dipole and quadrupole polarizabilities of the water molecule as a function of geometry Oleksandr Loboda,Francesca Ingrosso,Manuel Ruiz-Lopez,Heribert Reis,Claude Millot Journal of Computational Chemistry, 2016, 37 (23), pp.2125-2132. ⟨10.1002/jcc.24431⟩ Article dans une revue istex hal-01964858v1
Theoretical insights on electron donor–acceptor interactions involving carbon dioxide Emilio San-Fabián,Francesca Ingrosso,Alexandrine Lambert,Margarita I. Bernal-Uruchurtu,Manuel Ruiz-Lopez Chemical Physics Letters, 2014, 601, pp.98-102. ⟨10.1016/j.cplett.2014.03.084⟩ Article dans une revue hal-01964890v1
Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme Marwa Farag,Manuel Ruiz-Lopez,Adolfo Bastida,Gerald Monard,Francesca Ingrosso Journal of Physical Chemistry B, 2014, 119 (29), pp.9056-9067. ⟨10.1021/jp508675a⟩ Article dans une revue hal-01964862v1
Vibrational Energy Relaxation of the Amide I Mode of N -Methylacetamide in D 2 O Studied through Born–Oppenheimer Molecular Dynamics Marwa Farag,Adolfo Bastida,Manuel Ruiz-Lopez,Gerald Monard,Francesca Ingrosso Journal of Physical Chemistry B, 2014, 118 (23), pp.6186-6197. ⟨10.1021/jp500304z⟩ Article dans une revue hal-01964889v1
Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods Antoine Marion,Gerald Monard,Manuel Ruiz-Lopez,Francesca Ingrosso The Journal of Chemical Physics, 2014, 141 (3), pp.034106. ⟨10.1063/1.4886655⟩ Article dans une revue hal-01964863v1
A theoretical investigation of the CO2-philicity of amides and carbamides Luis Miguel Azofra,Muhannad Altarsha,Manuel Ruiz-Lopez,Francesca Ingrosso Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2013, 132 (4), ⟨10.1007/s00214-012-1326-4⟩ Article dans une revue hal-02105644v1
Intermolecular Structure and Collective Dynamics of Supercritical Fluoroform Studied by Molecular Dynamics Simulations Francesca Ingrosso,Branka M. Ladanyi Journal of Physical Chemistry B, 2013, 117 (2), pp.654-667. ⟨10.1021/jp310246v⟩ Article dans une revue hal-01964894v1
Taste for Chiral Guests: Investigating the Stereoselective Binding of Peptides to β-Cyclodextrins Muhannad Altarsha,Violeta Yeguas,Francesca Ingrosso,Ramón López,Manuel Lopez Journal of Physical Chemistry B, 2013, 117 (11), pp.3091-3097. ⟨10.1021/jp311671w⟩ Article dans une revue hal-01964892v1
Correlated ab initio molecular dynamics simulations of the acetone–carbon dioxide complex: implications for solubility in supercritical CO 2 Aurora Muñoz-Losa,Marilia T.C. Martins-Costa,Francesca Ingrosso,Manuel Ruiz-Lopez Molecular Simulation, 2013, 40 (1-3), pp.154-159. ⟨10.1080/08927022.2013.840904⟩ Article dans une revue hal-01964891v1
Cavity Closure Dynamics of Peracetylated β-Cyclodextrins in Supercritical Carbon Dioxide Muhannad Altarsha,Francesca Ingrosso,Manuel Ruiz-Lopez Journal of Physical Chemistry B, 2012, 116 (13), pp.3982-3990. ⟨10.1021/jp3001064⟩ Article dans une revue hal-01964912v1
A new glimpse into the CO(2)-philicity of carbonyl compounds Muhannad Altarsha,Francesca Ingrosso,Manuel Ruiz-Lopez ChemPhysChem, 2012, 13 (14), pp.3397-3403. ⟨10.1002/cphc.201200135⟩ Article dans une revue istex hal-01964895v1
Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution Francesca Ingrosso,Gérald Monard,Marwa Hamdi Farag,Adolfo Bastida,Manuel Ruiz-López Journal of Chemical Theory and Computation, 2011, 7 (6), pp.1840-1849. ⟨10.1021/ct2000588⟩ Article dans une revue hal-01964896v1
Pathways for H 2 O Bend Vibrational Relaxation in Liquid Water Rossend Rey,Francesca Ingrosso,Thomas Elsaesser,James T. Hynes Journal of Physical Chemistry A, 2009, 113 (31), pp.8949-8962. ⟨10.1021/jp9036342⟩ Article dans une revue hal-01964897v1
Ultrafast Energy Transfer from the Intramolecular Bending Vibration to Librations in Liquid Water Francesca Ingrosso,Rossend Rey,Thomas Elsaesser,James T. Hynes Journal of Physical Chemistry A, 2009, 113 (24), pp.6657-6665. ⟨10.1021/jp9022713⟩ Article dans une revue hal-01964898v1
How the Environment Controls Absorption and Fluorescence Spectra of PRODAN: A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media † Benedetta Mennucci,Marco Caricato,Francesca Ingrosso,Chiara Cappelli,Roberto Cammiet al. Journal of Physical Chemistry B, 2008, 112 (2), pp.414-423. ⟨10.1021/jp076138m⟩ Article dans une revue istex hal-01964899v1
Electron Transfer in a Radical Ion Pair: Quantum Calculations of the Solvent Reorganization Energy Marco Caricato,Francesca Ingrosso,Benedetta Mennucci,Hirofumi Sato Journal of Physical Chemistry B, 2006, 110 (49), pp.25115-25121. ⟨10.1021/jp0632586⟩ Article dans une revue istex hal-01964900v1
Solvation Dynamics by Computer Simulation: Coumarin C153 in 1,4-Dioxane Giorgio Cinacchi,Francesca Ingrosso,Alessandro Tani Journal of Physical Chemistry B, 2006, 110 (27), pp.13633-13641. ⟨10.1021/jp0616765⟩ Article dans une revue istex hal-01964901v1
Solvation of Coumarin 153 in Supercritical Fluoroform Francesca Ingrosso,Branka M. Ladanyi,Benedetta Mennucci,Giovanni Scalmani Journal of Physical Chemistry B, 2006, 110 (10), pp.4953-4962. ⟨10.1021/jp056226b⟩ Article dans une revue istex hal-01964904v1
Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory Marco Caricato,Benedetta Mennucci,Jacopo Tomasi,Francesca Ingrosso,Roberto Cammiet al. The Journal of Chemical Physics, 2006, 124 (12), pp.124520. ⟨10.1063/1.2183309⟩ Article dans une revue hal-01964903v1
Solvation Dynamics of C153 in Supercritical Fluoroform: A Simulation Study Based on Two-Site and Five-Site Models of the Solvent Francesca Ingrosso,Branka M. Ladanyi Journal of Physical Chemistry B, 2006, 110 (20), pp.10120-10129. ⟨10.1021/jp061170m⟩ Article dans une revue istex hal-01964902v1
Solvation Dynamics in Acetonitrile: A Study Incorporating Solute Electronic Response and Nuclear Relaxation Francesca Ingrosso,Branka M. Ladanyi,Benedetta Mennucci,M. Dolores Elola,Jacopo Tomasi Journal of Physical Chemistry B, 2005, 109 (8), pp.3553-3564. ⟨10.1021/jp0456032⟩ Article dans une revue istex hal-01964907v1
A time-dependent polarizable continuum model: Theory and application Marco Caricato,Francesca Ingrosso,Benedetta Mennucci,Jacopo Tomasi The Journal of Chemical Physics, 2005, 122 (15), pp.154501. ⟨10.1063/1.1879952⟩ Article dans une revue hal-01964905v1
Solvation response in water: a study based on molecular dynamics simulations and quantum mechanical calculations Francesca Ingrosso,Alessandro Tani,Jacopo Tomasi Journal of Molecular Liquids, 2005, 117 (1-3), pp.85-92. ⟨10.1016/j.molliq.2004.08.018⟩ Article dans une revue istex hal-01964906v1
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 Francesca Ingrosso,Benedetta Mennucci,Jacopo Tomasi Journal of Molecular Liquids, 2003, 108 (1-3), pp.21-46. ⟨10.1016/S0167-7322(03)00172-7⟩ Article dans une revue istex hal-01964908v1

Communication dans un congrès (4)

Towards a Multilingual Resource on the Language of Chemistry: a Lexical Network Approach Polina Mikhel,Francesca Ingrosso,Alain Polguère 47th IUPAC World Chemistry Congress, Jul 2019, Paris, France Communication dans un congrès hal-02486009v1
Formation of inclusion complexes between temoporfin and β-cyclodextrins Ilya Yakavets,Henri-Pierre Lassalle,Igor Yankovsky,Antonio Monari,Francesca Ingrossoet al. Journées 2019 de la Société Française de Photobiologie : "Photobiologie sous le Soleil", Nov 2019, Paris, France Communication dans un congrès hal-02415859v1
Toward supramolecular chemistry in non-conventionnal solvents Florence Dumarcay-Charbonnier,Francesca Ingrosso,Gwendal Kevern,Danielle Barth,Alain Marsuraet al. 5th European Cyclodextrin Conference, Oct 2017, Lisbon, Portugal Communication dans un congrès hal-03323752v1
How Terms Meet in Small-World Lexical Networks: The Case of Chemistry Terminology Francesca Ingrosso,Alain Polguère Terminology and Artificial Intelligence (TIA 2015), Thierry Poibeau and Pamela Faber, Nov 2015, Granada, Spain. pp.167-171 Communication dans un congrès halshs-01226185v1