Francesca Ingrosso

Documents

Publications

	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 Carteret Molecules, 2024, 29 (8), pp.1853. ⟨10.3390/molecules29081853⟩ Article dans une revue hal-04552162v1
	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
	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
	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 Prampolini Molecules, 2023, 28 (9), pp.3910. ⟨10.3390/molecules28093910⟩ Article dans une revue hal-04297245v1
	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 Ingrosso 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 Ingrosso 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-Lopez 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 Foggi 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 Foggi Journal of Chemical Theory and Computation, 2019, 15 (1), pp.529-545. ⟨10.1021/acs.jctc.8b01031⟩ Article dans une revue hal-03447261v1
	Evaluation of temoporfin affinity to β-cyclodextrins assuming self-aggregation Ilya Yakavets , Henri-Pierre Lassalle , Igor Yankovsky , Francesca Ingrosso , A. Monari 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
	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
	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
	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
	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 hal-01964858v1
	Driving Forces Controlling Host-Guest Recognition in Supercritical Carbon Dioxide Solvent. Francesca Ingrosso , Muhannad Altarsha , Florence Dumarçay , Gwendal Kevern , Danielle Barth Chemistry - A European Journal, 2016, 22 (9), pp.2972-2979. ⟨10.1002/chem.201503780⟩ Article dans une revue hal-01496660v1
	Geometry-dependent distributed polarizability models for the water molecule Oleksandr Loboda , Francesca Ingrosso , Manuel Ruiz-Lopez , Krzysztof Szalewicz , Claude Millot Journal of Chemical Physics, 2016, 144 (3), pp.034304. ⟨10.1063/1.4939519⟩ Article dans une revue hal-01964860v1
	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 Journal of Chemical Physics, 2014, 141 (3), pp.034106. ⟨10.1063/1.4886655⟩ Article dans une revue hal-01964863v1
	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
	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
	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
	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
	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
	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 hal-01964895v1
	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
	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
	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
	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
	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 Cammi Journal of Physical Chemistry B, 2008, 112 (2), pp.414-423. ⟨10.1021/jp076138m⟩ Article dans une revue hal-01964899v1
	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 hal-01964902v1
	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 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 Cammi Journal of Chemical Physics, 2006, 124 (12), pp.124520. ⟨10.1063/1.2183309⟩ Article dans une revue hal-01964903v1
	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 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 hal-01964901v1
	A time-dependent polarizable continuum model: Theory and application Marco Caricato , Francesca Ingrosso , Benedetta Mennucci , Jacopo Tomasi 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 hal-01964906v1
	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 hal-01964907v1
	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 hal-01964908v1

	Formation of inclusion complexes between temoporfin and β-cyclodextrins Ilya Yakavets , Henri-Pierre Lassalle , Igor Yankovsky , Antonio Monari , Francesca Ingrosso Journées 2019 de la Société Française de Photobiologie : "Photobiologie sous le Soleil", Nov 2019, Paris, France Communication dans un congrès hal-02415859v1
	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
	Toward supramolecular chemistry in non-conventionnal solvents Florence Dumarcay-Charbonnier , Francesca Ingrosso , Gwendal Kevern , Danielle Barth , Alain Marsura 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

Francesca Ingrosso

Publications

Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental Study

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

Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulations

Non-Phenomenological Description of the Time-Resolved Emission in Solution with Quantum–Classical Vibronic Approaches—Application to Coumarin C153 in Methanol

Interrogating the mechanism of the solvation dynamics in BmimBF4/PC mixtures: A cooperative study employing time-resolved fluorescence and molecular dynamics

Optical properties of photodynamic therapy drugs in different environments: the paradigmatic case of temoporfin

Molecular insights into the carbon dioxide–carboxylate anion interactions and implications for carbon capture

Transition-Metal-Free Approach for the Direct Arylation of Thiophene: Experimental and Theoretical Investigations towards the (Het)-Aryne Route

Short- and Long-Range Solvation Effects on the Transient UV–Vis Absorption Spectra of a Ru(II)–Polypyridine Complex Disentangled by Nonequilibrium Molecular Dynamics

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

Evaluation of temoporfin affinity to β-cyclodextrins assuming self-aggregation

Electronic Interactions in Iminophosphorane Superbase Complexes with Carbon Dioxide

Physical Chemistry in France

Modeling Solvation in Supercritical CO2

Dipole and quadrupole polarizabilities of the water molecule as a function of geometry

Driving Forces Controlling Host-Guest Recognition in Supercritical Carbon Dioxide Solvent.

Geometry-dependent distributed polarizability models for the water molecule

Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme

Vibrational Energy Relaxation of the Amide I Mode of N -Methylacetamide in D 2 O Studied through Born–Oppenheimer Molecular Dynamics

Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods

Theoretical insights on electron donor–acceptor interactions involving carbon dioxide

Correlated ab initio molecular dynamics simulations of the acetone–carbon dioxide complex: implications for solubility in supercritical CO 2

Intermolecular Structure and Collective Dynamics of Supercritical Fluoroform Studied by Molecular Dynamics Simulations

A theoretical investigation of the CO2-philicity of amides and carbamides

Taste for Chiral Guests: Investigating the Stereoselective Binding of Peptides to β-Cyclodextrins

A new glimpse into the CO(2)-philicity of carbonyl compounds

Cavity Closure Dynamics of Peracetylated β-Cyclodextrins in Supercritical Carbon Dioxide

Importance of Polarization and Charge Transfer Effects to Model the Infrared Spectra of Peptides in Solution

Ultrafast Energy Transfer from the Intramolecular Bending Vibration to Librations in Liquid Water

Pathways for H 2 O Bend Vibrational Relaxation in Liquid Water

How the Environment Controls Absorption and Fluorescence Spectra of PRODAN: A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media †

Solvation Dynamics of C153 in Supercritical Fluoroform: A Simulation Study Based on Two-Site and Five-Site Models of the Solvent

Solvation of Coumarin 153 in Supercritical Fluoroform

Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory

Electron Transfer in a Radical Ion Pair: Quantum Calculations of the Solvent Reorganization Energy

Solvation Dynamics by Computer Simulation: Coumarin C153 in 1,4-Dioxane

A time-dependent polarizable continuum model: Theory and application

Solvation response in water: a study based on molecular dynamics simulations and quantum mechanical calculations

Solvation Dynamics in Acetonitrile: A Study Incorporating Solute Electronic Response and Nuclear Relaxation

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

Formation of inclusion complexes between temoporfin and β-cyclodextrins

Towards a Multilingual Resource on the Language of Chemistry: a Lexical Network Approach

Toward supramolecular chemistry in non-conventionnal solvents

How Terms Meet in Small-World Lexical Networks: The Case of Chemistry Terminology