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Université de Lorraine: Nancy, FR

Associate Professor (Laboratoire de Physique et Chimie Théoriques UMR 7019 Université de Lorraine and CNRS)
Employment
Source: Self-asserted source
Francesca Ingrosso

Université de Lorraine: Nancy, FR

Employment
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Université de Lorraine

LPCT : Laboratoire de Physique et Chimie Théoriques: Région Lorraine, FR

Employment
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Université de Lorraine

Works (45)

A Molecular Dynamics Study of the Solvation Properties of Sugars in Supercritical Carbon Dioxide

Molecules
2025-03-11 | Journal article
DOI: 10.3390/molecules30061256
Contributors: Alexandrine Lambert; Francesca Ingrosso
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Molecular integral equations theory in the near critical region of CO2

Journal of Molecular Liquids
2025-01 | Journal article
DOI: 10.1016/j.molliq.2024.126623
Contributors: Mohamed Houssein Mohamed; Luc Belloni; Daniel Borgis; Francesca Ingrosso; Antoine Carof
Source: check_circle
Crossref

Structural and Electronic Properties of Novel Azothiophene Dyes: A Multilevel Study Incorporating Explicit Solvation Effects

Molecules
2024-08-27 | Journal article
DOI: 10.3390/molecules29174053
Contributors: Laura Vautrin; Alexandrine Lambert; Faouzi Mahdhaoui; Riad El Abed; Taoufik Boubaker; Francesca Ingrosso
Source: check_circle
Crossref
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Preferred source (of 2)‎

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

Molecules
2024-04-18 | Journal article
DOI: 10.3390/molecules29081853
Contributors: Vishal K. Porwal; Erwan André; Antoine Carof; Adolfo Bastida Pascual; Cédric Carteret; Francesca Ingrosso
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Toward Non-Taxonomic Structuring of Scientific Notions: The Case of the Language of Chemistry and the Environment

Languages
2024-03-13 | Journal article
DOI: 10.3390/languages9030095
Contributors: Tomara Gotkova; Francesca Ingrosso; Polina Mikhel; Alain Polguère
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

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

Journal of Molecular Liquids
2024-02 | Journal article | Author
DOI: 10.1016/j.molliq.2023.123898
Part of ISSN: 0167-7322
Contributors: Giacomo Prampolini; Vishal Kumar Porwal; Antoine Carof; Francesca Ingrosso
Source: Self-asserted source
Francesca Ingrosso
grade
Preferred source (of 2)‎

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

Journal of Computational Chemistry
2023-09-05 | Journal article | Author
DOI: 10.1002/jcc.27171
Part of ISSN: 0192-8651
Part of ISSN: 1096-987X
Contributors: Vishal Kumar Porwal; Antoine Carof; Francesca Ingrosso
Source: Self-asserted source
Francesca Ingrosso
grade
Preferred source (of 2)‎

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

Molecules
2023-05-05 | Journal article | Author
DOI: 10.3390/molecules28093910
Part of ISSN: 1420-3049
Contributors: Javier Cerezo; Sheng Gao; Nicola Armaroli; Francesca Ingrosso; Giacomo Prampolini; Fabrizio Santoro; Barbara Ventura; Mariachiara Pastore
Source: Self-asserted source
Francesca Ingrosso
grade
Preferred source (of 2)‎

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

Journal of Molecular Liquids
2021-10 | Journal article
DOI: 10.1016/j.molliq.2021.117163
Part of ISSN: 0167-7322
Contributors: Yevheniia Smortsova; François-Alexandre Miannay; Thomas Gustavsson; Frédéric Sauvage; Francesca Ingrosso; Oleg Kalugin; Abdenacer Idrissi
Source: Self-asserted source
Francesca Ingrosso

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

Physical Chemistry Chemical Physics
2020 | Journal article | Author
DOI: 10.1039/d0cp02055a
Part of ISSN: 1463-9076
Part of ISSN: 1463-9084
Contributors: Busenur Aslanoglu; Ilya Yakavets; vladimir zorin; Henri-Pierre Lassalle; Francesca Ingrosso; Antonio Monari; Saron Catak
Source: Self-asserted source
Francesca Ingrosso
grade
Preferred source (of 2)‎

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

Theoretical Chemistry Accounts
2019-07 | Journal article
DOI: 10.1007/s00214-019-2472-8
Part of ISSN: 1432-881X
Part of ISSN: 1432-2234
Contributors: Walid Harb; Francesca Ingrosso; Manuel F. Ruiz-López
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Physical Chemistry Letters
2019-06-06 | Journal article
DOI: 10.1021/acs.jpclett.9b00944
Part of ISSN: 1948-7185
Part of ISSN: 1948-7185
Contributors: Giacomo Prampolini; Francesca Ingrosso; Javier Cerezo; Alessandro Iagatti; Paolo Foggi; Mariachiara Pastore
Source: Self-asserted source
Francesca Ingrosso

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

European Journal of Organic Chemistry
2019-01-23 | Journal article
DOI: 10.1002/ejoc.201801173
Part of ISSN: 1434-193X
Part of ISSN: 1099-0690
Contributors: Catherine Demangeat; Tarak Saied; Romain Ramozzi; Francesca Ingrosso; Manuel Ruiz‐Lopez; Armen Panossian; Frédéric R. Leroux; Yves Fort; CORINNE COMOY
Source: Self-asserted source
Francesca Ingrosso

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

Journal of Chemical Theory and Computation
2019-01-08 | Journal article
DOI: 10.1021/acs.jctc.8b01031
Part of ISSN: 1549-9618
Part of ISSN: 1549-9626
Contributors: Giacomo Prampolini; Francesca Ingrosso; Alekos Segalina; Stefano Caramori; Paolo Foggi; Mariachiara Pastore
Source: Self-asserted source
Francesca Ingrosso

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

Journal of Photochemistry and Photobiology A: Chemistry
2018-12 | Journal article
DOI: 10.1016/j.jphotochem.2018.07.046
Part of ISSN: 1010-6030
Contributors: I. Yakavets; H.-P. Lassalle; I. Yankovsky; F. Ingrosso; A. Monari; L. Bezdetnaya; V. Zorin
Source: Self-asserted source
Francesca Ingrosso

Electronic Interactions in Iminophosphorane Superbase Complexes with Carbon Dioxide

The Journal of Physical Chemistry A
2018-02-15 | Journal article
DOI: 10.1021/acs.jpca.7b11853
Part of ISSN: 1089-5639
Part of ISSN: 1520-5215
Contributors: Francesca Ingrosso; Manuel F. Ruiz-López
Source: Self-asserted source
Francesca Ingrosso

Cover Feature: Modeling Solvation in Supercritical CO2 (ChemPhysChem 19/2017)

ChemPhysChem
2017-10-06 | Journal article
DOI: 10.1002/cphc.201701005
Contributors: Francesca Ingrosso; Manuel F. Ruiz‐López
Source: check_circle
Crossref

Modeling Solvation in Supercritical CO<sub>2</sub>

ChemPhysChem
2017-10-06 | Journal article | Author
DOI: 10.1002/cphc.201700434
Part of ISSN: 1439-4235
Part of ISSN: 1439-7641
Contributors: Francesca Ingrosso; Manuel F. Ruiz‐López
Source: Self-asserted source
Francesca Ingrosso
grade
Preferred source (of 2)‎

Physical Chemistry in France

ChemPhysChem
2017-10-06 | Journal article
DOI: 10.1002/cphc.201700907
Part of ISSN: 1439-4235
Part of ISSN: 1439-7641
Contributors: Francesca Ingrosso; Manuel Ruiz‐Lopez; Alain Walcarius
Source: Self-asserted source
Francesca Ingrosso

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

Journal of Computational Chemistry
2016-09-05 | Journal article
DOI: 10.1002/jcc.24431
Part of ISSN: 0192-8651
Part of ISSN: 1096-987X
Contributors: Oleksandr Loboda; Francesca Ingrosso; Manuel F. Ruiz‐López; Heribert Reis; Claude Millot
Source: Self-asserted source
Francesca Ingrosso

Driving Forces Controlling Host–Guest Recognition in Supercritical Carbon Dioxide Solvent

Chemistry – A European Journal
2016-02-24 | Journal article | Author
DOI: 10.1002/chem.201503780
Part of ISSN: 0947-6539
Part of ISSN: 1521-3765
Contributors: Francesca Ingrosso; Muhannad Altarsha; Florence Dumarçay; Gwendal Kevern; Danielle Barth; Alain Marsura; Manuel F. Ruiz‐López
Source: Self-asserted source
Francesca Ingrosso
grade
Preferred source (of 2)‎

Inside Back Cover: Driving Forces Controlling Host–Guest Recognition in Supercritical Carbon Dioxide Solvent (Chem. Eur. J. 9/2016)

Chemistry – A European Journal
2016-02-24 | Journal article
DOI: 10.1002/chem.201504967
Contributors: Francesca Ingrosso; Muhannad Altarsha; Florence Dumarçay; Gwendal Kevern; Danielle Barth; Alain Marsura; Manuel F. Ruiz‐López
Source: check_circle
Crossref

Geometry-dependent distributed polarizability models for the water molecule

The Journal of Chemical Physics
2016-01-21 | Journal article
DOI: 10.1063/1.4939519
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Contributors: Oleksandr Loboda; Francesca Ingrosso; Manuel F. Ruiz-López; Krzysztof Szalewicz; Claude Millot
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Physical Chemistry B
2015-07-23 | Journal article
DOI: 10.1021/jp508675a
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Contributors: Marwa H. Farag; Manuel F. Ruiz-López; Adolfo Bastida; Gérald Monard; Francesca Ingrosso
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Chemical Physics
2014-07-21 | Journal article
DOI: 10.1063/1.4886655
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Contributors: Antoine Marion; Gérald Monard; Manuel F. Ruiz-López; Francesca Ingrosso
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Physical Chemistry B
2014-06-12 | Journal article
DOI: 10.1021/jp500304z
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Contributors: Marwa H. Farag; Adolfo Bastida; Manuel F. Ruiz-López; Gérald Monard; Francesca Ingrosso
Source: Self-asserted source
Francesca Ingrosso

Theoretical insights on electron donor–acceptor interactions involving carbon dioxide

Chemical Physics Letters
2014-05 | Journal article
DOI: 10.1016/j.cplett.2014.03.084
Part of ISSN: 0009-2614
Contributors: Emilio San-Fabián; Francesca Ingrosso; Alexandrine Lambert; Margarita I. Bernal-Uruchurtu; Manuel F. Ruiz-López
Source: Self-asserted source
Francesca Ingrosso

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

Molecular Simulation
2014-01-02 | Journal article
DOI: 10.1080/08927022.2013.840904
Part of ISSN: 0892-7022
Part of ISSN: 1029-0435
Contributors: Aurora Muñoz-Losa; Marilia T.C. Martins-Costa; Francesca Ingrosso; Manuel F. Ruiz-López
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Physical Chemistry B
2013-03-21 | Journal article
DOI: 10.1021/jp311671w
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Contributors: Muhannad Altarsha; Violeta Yeguas; Francesca Ingrosso; Ramón López; Manuel F. Ruiz-López
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Physical Chemistry B
2013-01-17 | Journal article
DOI: 10.1021/jp310246v
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Contributors: Francesca Ingrosso; Branka M. Ladanyi
Source: Self-asserted source
Francesca Ingrosso

A New Glimpse into the CO<sub>2</sub>‐Philicity of Carbonyl Compounds

ChemPhysChem
2012-10-08 | Journal article
DOI: 10.1002/cphc.201200135
Part of ISSN: 1439-4235
Part of ISSN: 1439-7641
Contributors: Muhannad Altarsha; Francesca Ingrosso; Manuel F. Ruiz‐Lopez
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Physical Chemistry B
2012-04-05 | Journal article
DOI: 10.1021/jp3001064
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Contributors: Muhannad Altarsha; Francesca Ingrosso; Manuel F. Ruiz-López
Source: Self-asserted source
Francesca Ingrosso

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

Journal of Chemical Theory and Computation
2011-06-14 | Journal article
DOI: 10.1021/ct2000588
Part of ISSN: 1549-9618
Part of ISSN: 1549-9626
Contributors: Francesca Ingrosso; Gérald Monard; Marwa Hamdi Farag; Adolfo Bastida; Manuel F. Ruiz-López
Source: Self-asserted source
Francesca Ingrosso

Pathways for H<sub>2</sub>O Bend Vibrational Relaxation in Liquid Water

The Journal of Physical Chemistry A
2009-08-06 | Journal article
DOI: 10.1021/jp9036342
Part of ISSN: 1089-5639
Part of ISSN: 1520-5215
Contributors: Rossend Rey; Francesca Ingrosso; Thomas Elsaesser; James T. Hynes
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Physical Chemistry A
2009-06-18 | Journal article
DOI: 10.1021/jp9022713
Part of ISSN: 1089-5639
Part of ISSN: 1520-5215
Contributors: Francesca Ingrosso; Rossend Rey; Thomas Elsaesser; James T. Hynes
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Physical Chemistry B
2008-01-01 | Journal article
DOI: 10.1021/jp076138m
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Contributors: Benedetta Mennucci; Marco Caricato; Francesca Ingrosso; Chiara Cappelli; Roberto Cammi; Jacopo Tomasi; Giovanni Scalmani; Michael J. Frisch
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Physical Chemistry B
2006-12-01 | Journal article
DOI: 10.1021/jp0632586
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Contributors: Marco Caricato; Francesca Ingrosso; Benedetta Mennucci; Hirofumi Sato
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Physical Chemistry B
2006-07-01 | Journal article
DOI: 10.1021/jp0616765
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Contributors: Giorgio Cinacchi; Francesca Ingrosso; Alessandro Tani
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Physical Chemistry B
2006-05-01 | Journal article
DOI: 10.1021/jp061170m
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Contributors: Francesca Ingrosso; Branka M. Ladanyi
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Chemical Physics
2006-03-28 | Journal article
DOI: 10.1063/1.2183309
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Contributors: Marco Caricato; Benedetta Mennucci; Jacopo Tomasi; Francesca Ingrosso; Roberto Cammi; Stefano Corni; Giovanni Scalmani
Source: Self-asserted source
Francesca Ingrosso

Solvation of Coumarin 153 in Supercritical Fluoroform

The Journal of Physical Chemistry B
2006-03-01 | Journal article
DOI: 10.1021/jp056226b
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Contributors: Francesca Ingrosso; Branka M. Ladanyi; Benedetta Mennucci; Giovanni Scalmani
Source: Self-asserted source
Francesca Ingrosso

A time-dependent polarizable continuum model: Theory and application

The Journal of Chemical Physics
2005-04-15 | Journal article
DOI: 10.1063/1.1879952
Part of ISSN: 0021-9606
Part of ISSN: 1089-7690
Contributors: Marco Caricato; Francesca Ingrosso; Benedetta Mennucci; Jacopo Tomasi
Source: Self-asserted source
Francesca Ingrosso

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

Journal of Molecular Liquids
2005-03 | Journal article
DOI: 10.1016/j.molliq.2004.08.018
Part of ISSN: 0167-7322
Contributors: Francesca Ingrosso; Alessandro Tani; Jacopo Tomasi
Source: Self-asserted source
Francesca Ingrosso

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

The Journal of Physical Chemistry B
2005-03-01 | Journal article
DOI: 10.1021/jp0456032
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Contributors: Francesca Ingrosso; Branka M. Ladanyi; Benedetta Mennucci; M. Dolores Elola; Jacopo Tomasi
Source: Self-asserted source
Francesca Ingrosso

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

Journal of Molecular Liquids
2003-11 | Journal article
DOI: 10.1016/s0167-7322(03)00172-7
Part of ISSN: 0167-7322
Contributors: Francesca Ingrosso; Benedetta Mennucci; Jacopo Tomasi
Source: Self-asserted source
Francesca Ingrosso

Peer review (17 reviews for 5 publications/grants)

Review activity for ACS omega. (1)
Review activity for Industrial & engineering chemistry research. (1)
Review activity for Journal of molecular liquids. (8)
Review activity for The journal of physical chemistry letters. (1)
Review activity for The journal of physical chemistry. (6)
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