Publications by authors named "Francesca Ingrosso"

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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 Ingrosso

J Comput Chem· July 2025

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On the Local Structure of Water Surrounding Inorganic Anions Within Layered Double Hydroxides.
Abderrahmane Semmeq, Kanika Anand, Antoine Carof, Adolfo Bastida, Francesca Ingrosso

Molecules· April 2025

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A Molecular Dynamics Study of the Solvation Properties of Sugars in Supercritical Carbon Dioxide.
Alexandrine Lambert, Francesca Ingrosso

Molecules· March 2025

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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 Boubaker, Francesca Ingrosso

Molecules· August 2024

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Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental Study.
Vishal K Porwal, Erwan André, Antoine Carof, Adolfo Bastida Pascual, Cédric Carteret, Francesca Ingrosso

Molecules· April 2024

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Hydration effects on the vibrational properties of carboxylates: From continuum models to QM/MM simulations.
Vishal Kumar Porwal, Antoine Carof, Francesca Ingrosso

J Comput Chem· September 2023

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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· May 2023

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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

Phys Chem Chem Phys· August 2020

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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

J Phys Chem Lett· June 2019

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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

J Chem Theory Comput· January 2019

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Electronic Interactions in Iminophosphorane Superbase Complexes with Carbon Dioxide.
Francesca Ingrosso, Manuel F Ruiz-López

J Phys Chem A· February 2018

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Modeling Solvation in Supercritical CO.
Francesca Ingrosso, Manuel F Ruiz-López

Chemphyschem· October 2017

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Physical Chemistry in France.
Francesca Ingrosso, Manuel Ruiz-Lopez, Alain Walcarius

Chemphyschem· October 2017

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Dipole and quadrupole polarizabilities of the water molecule as a function of geometry.
Oleksandr Loboda, Francesca Ingrosso, Manuel F Ruiz-López, Heribert Reis, Claude Millot

J Comput Chem· September 2016

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Driving Forces Controlling Host-Guest Recognition in Supercritical Carbon Dioxide Solvent.
Francesca Ingrosso, Muhannad Altarsha, Florence Dumarçay, Gwendal Kevern, Danielle Barth

Chemistry· February 2016

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Geometry-dependent distributed polarizability models for the water molecule.
Oleksandr Loboda, Francesca Ingrosso, Manuel F Ruiz-López, Krzysztof Szalewicz, Claude Millot

J Chem Phys· January 2016

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Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme.
Marwa H Farag, Manuel F Ruiz-López, Adolfo Bastida, Gérald Monard, Francesca Ingrosso

J Phys Chem B· July 2015

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Water interactions with hydrophobic groups: assessment and recalibration of semiempirical molecular orbital methods.
Antoine Marion, Gérald Monard, Manuel F Ruiz-López, Francesca Ingrosso

J Chem Phys· July 2014

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Vibrational energy relaxation of the amide I mode of N-methylacetamide in D₂O studied through Born-Oppenheimer molecular dynamics.
Marwa H Farag, Adolfo Bastida, Manuel F Ruiz-López, Gérald Monard, Francesca Ingrosso

J Phys Chem B· June 2014

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Taste for chiral guests: investigating the stereoselective binding of peptides to β-cyclodextrins.
Muhannad Altarsha, Violeta Yeguas, Francesca Ingrosso, Ramón López, Manuel F Ruiz-López

J Phys Chem B· March 2013

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Intermolecular structure and collective dynamics of supercritical fluoroform studied by molecular dynamics simulations.
Francesca Ingrosso, Branka M Ladanyi

J Phys Chem B· January 2013

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A new glimpse into the CO(2)-philicity of carbonyl compounds.
Muhannad Altarsha, Francesca Ingrosso, Manuel F Ruiz-Lopez

Chemphyschem· October 2012

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Cavity closure dynamics of peracetylated β-cyclodextrins in supercritical carbon dioxide.
Muhannad Altarsha, Francesca Ingrosso, Manuel F Ruiz-López

J Phys Chem B· April 2012

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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 F Ruiz-López

J Chem Theory Comput· June 2011

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Pathways for H2O bend vibrational relaxation in liquid water.
Rossend Rey, Francesca Ingrosso, Thomas Elsaesser, James T Hynes

J Phys Chem A· August 2009

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