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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
Article dans une revue
hal-04384063v1
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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
Article dans une revue
hal-04552162v1
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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
Article dans une revue
hal-04153406v1
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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
Article dans une revue
hal-04297245v1
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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
Article dans une revue
hal-03466314v1
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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
Article dans une revue
hal-02912976v1
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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
Article dans une revue
hal-03447261v1
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Molecular insights into the carbon dioxide–carboxylate anion interactions and implications for carbon capture
Walid Harb
,
Francesca Ingrosso
,
Manuel Ruiz-Lopez
Article dans une revue
hal-02184557v1
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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
Article dans une revue
hal-02186820v1
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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
Article dans une revue
hal-03445148v1
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Electronic Interactions in Iminophosphorane Superbase Complexes with Carbon Dioxide
Francesca Ingrosso
,
Manuel Ruiz-Lopez
Article dans une revue
hal-01964855v1
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Evaluation of temoporfin affinity to β-cyclodextrins assuming self-aggregation
Ilya Yakavets
,
Henri-Pierre Lassalle
,
Igor Yankovsky
,
Francesca Ingrosso
,
A. Monari
Article dans une revue
hal-01861135v1
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Modeling Solvation in Supercritical CO2
Francesca Ingrosso
,
Manuel Ruiz-Lopez
Article dans une revue
hal-01964857v1
|
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Physical Chemistry in France
Francesca Ingrosso
,
Manuel Ruiz-Lopez
,
Alain Walcarius
Article dans une revue
hal-01941811v1
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Geometry-dependent distributed polarizability models for the water molecule
Oleksandr Loboda
,
Francesca Ingrosso
,
Manuel Ruiz-Lopez
,
Krzysztof Szalewicz
,
Claude Millot
Article dans une revue
hal-01964860v1
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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
Article dans une revue
hal-01496660v1
|
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Dipole and quadrupole polarizabilities of the water molecule as a function of geometry
Oleksandr Loboda
,
Francesca Ingrosso
,
Manuel Ruiz-Lopez
,
Heribert Reis
,
Claude Millot
Article dans une revue
hal-01964858v1
|
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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
Article dans une revue
hal-01964889v1
|
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Water interactions with hydrophobic groups: Assessment and recalibration of semiempirical molecular orbital methods
Antoine Marion
,
Gerald Monard
,
Manuel Ruiz-Lopez
,
Francesca Ingrosso
Article dans une revue
hal-01964863v1
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Theoretical insights on electron donor–acceptor interactions involving carbon dioxide
Emilio San-Fabián
,
Francesca Ingrosso
,
Alexandrine Lambert
,
Margarita I. Bernal-Uruchurtu
,
Manuel Ruiz-Lopez
Article dans une revue
hal-01964890v1
|
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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
Article dans une revue
hal-01964862v1
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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 Lopez
Article dans une revue
hal-01964892v1
|
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A theoretical investigation of the CO2-philicity of amides and carbamides
Luis Miguel Azofra
,
Muhannad Altarsha
,
Manuel Ruiz-Lopez
,
Francesca Ingrosso
Article dans une revue
hal-02105644v1
|
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Intermolecular Structure and Collective Dynamics of Supercritical Fluoroform Studied by Molecular Dynamics Simulations
Francesca Ingrosso
,
Branka M. Ladanyi
Article dans une revue
hal-01964894v1
|
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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
Article dans une revue
hal-01964891v1
|
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A new glimpse into the CO(2)-philicity of carbonyl compounds
Muhannad Altarsha
,
Francesca Ingrosso
,
Manuel Ruiz-Lopez
Article dans une revue
hal-01964895v1
|
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Cavity Closure Dynamics of Peracetylated β-Cyclodextrins in Supercritical Carbon Dioxide
Muhannad Altarsha
,
Francesca Ingrosso
,
Manuel Ruiz-Lopez
Article dans une revue
hal-01964912v1
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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 Ruiz-López
Article dans une revue
hal-01964896v1
|
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Ultrafast Energy Transfer from the Intramolecular Bending Vibration to Librations in Liquid Water
Francesca Ingrosso
,
Rossend Rey
,
Thomas Elsaesser
,
James T. Hynes
Article dans une revue
hal-01964898v1
|
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Pathways for H 2 O Bend Vibrational Relaxation in Liquid Water
Rossend Rey
,
Francesca Ingrosso
,
Thomas Elsaesser
,
James T. Hynes
Article dans une revue
hal-01964897v1
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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
Article dans une revue
hal-01964899v1
|
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Solvation Dynamics by Computer Simulation: Coumarin C153 in 1,4-Dioxane
Giorgio Cinacchi
,
Francesca Ingrosso
,
Alessandro Tani
Article dans une revue
hal-01964901v1
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Electron Transfer in a Radical Ion Pair: Quantum Calculations of the Solvent Reorganization Energy
Marco Caricato
,
Francesca Ingrosso
,
Benedetta Mennucci
,
Hirofumi Sato
Article dans une revue
hal-01964900v1
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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
Article dans une revue
hal-01964902v1
|
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Solvation of Coumarin 153 in Supercritical Fluoroform
Francesca Ingrosso
,
Branka M. Ladanyi
,
Benedetta Mennucci
,
Giovanni Scalmani
Article dans une revue
hal-01964904v1
|
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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
Article dans une revue
hal-01964903v1
|
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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
Article dans une revue
hal-01964907v1
|
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Solvation response in water: a study based on molecular dynamics simulations and quantum mechanical calculations
Francesca Ingrosso
,
Alessandro Tani
,
Jacopo Tomasi
Article dans une revue
hal-01964906v1
|
|
A time-dependent polarizable continuum model: Theory and application
Marco Caricato
,
Francesca Ingrosso
,
Benedetta Mennucci
,
Jacopo Tomasi
Article dans une revue
hal-01964905v1
|
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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
Article dans une revue
hal-01964908v1
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