Ilaria Ciofini

Centre National de la Recherche Scientifique — France

Chemistry · Physical Sciences

62h-index14.9kcitations374works2.42yr avg
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Research Topics

Photochemistry and Electron Transfer Studies(94), Advanced Chemical Physics Studies(61), Spectroscopy and Quantum Chemical Studies(55), X-ray Diffraction in Crystallography(47), Crystallization and Solubility Studies(46)

Publications374 total

Emission Using <i>Adaptable</i> Range Separated Hybrids: Thermally Activated Delayed Fluorescence Emitters as Test Case
Journal of Computational Chemistry·2025Open Access
Toward a mechanistic understanding of bioluminescence: a theoretical study of furimazine oxidation and luminescence
Physical Chemistry Chemical Physics·2025
Photochemical activation of pincer-ligated phosphoranides: mechanistic insight for reduction of aryl halides
Chemical Science·2025Open Access
Visible‐Light Photocatalyzed Selective Synthesis of 1,2‐ or 1,3‐Dithianes From Thietanes: An Experimental and Theoretical Study
Advanced Synthesis & Catalysis·2025· 1 cited
Adaptable Range-Separated Hybrids for the Description of Excited States: Tuning the Range Separation Parameter on Effective Charge Transfer Distance
Journal of Chemical Theory and Computation·2025· 8 citedOpen Access
Sensing diclofenac with DNA aptamers: an atomistic picture from molecular modelling
Physical Chemistry Chemical Physics·2025· 1 citedOpen Access
A ruthenium terpyridine complex showing stable photocatalytic hydrogen evolution under red light
Chemical Communications·2025Open Access
Mechanistic insights on hydrazones synthesis: a combined theoretical and experimental study
Physical Chemistry Chemical Physics·2025Open Access
Oxidative Addition of Nitro-Perylenediimide onto Palladium(0): A Theoretical and Experimental Study
Organometallics·2024· 1 citedOpen Access
Understanding and simulating mechanochromism in dye-dispersed polymer blends: from atomistic insights to macroscopic properties
Journal of Molecular Modeling·2024Open Access
Author response for "Photocatalyst-free, visible-light-induced regio- and stereoselective synthesis of phosphorylated enamines from N-allenamides via [1,3]-sulfonyl shift at room temperature"
2024
The vibrational spectra of a model boron dipyrromethene molecule in condensed phase: Experimental and theoretical insights
Dyes and Pigments·2024· 2 citedOpen Access
Preface of Carlo Adamo's virtual special issue
Journal of Computational Chemistry·2024
Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation
Journal of Computational Chemistry·2024· 2 citedOpen Access
Monitoring Density Redistribution at the Excited State in a Dual Emitting Molecule: An Analysis Based on Real-Time Density Functional Theory and Density Descriptors
The Journal of Physical Chemistry A·2024· 7 citedOpen Access
3‐Amido‐benzo[<i>b</i>]silines: Straightforward Modular 2‐Step Synthesis and Photophysical Properties
Advanced Synthesis & Catalysis·2024· 1 citedOpen Access
Computed vs Experimental Energy Barriers in Solution: Influence of the type of the density functional approximation.
2024· 1 citedOpen Access
Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?
Journal of the American Chemical Society·2024· 19 citedOpen Access
Optimal-tuning of range-separated density functionals to describe the optical and photophysical properties of rhodamine B dimers
Physical Chemistry Chemical Physics·2024· 1 citedOpen Access
The Vibrational Spectra of a Model Boron Dipyrromethene Molecule in Condensed Phase: Experimental and Theoretical Insights
SSRN Electronic Journal·2024Open Access
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Frequent Co-authors

Carlo Adamo(33), Denis Jacquemin(14), Frédèric Labat(11), Tangui Le Bahers(9), Éric A. Perpète(8), Thierry Pauporté(8), Philippe P. Lainé(4), Giovanni Scalmani(4), Oleg Lupan(4), Liam Wilbraham(4), Claude Daul(4), Donald G. Truhlar(3), Federica Maschietto(3), Henry Chermette(3), Alessandro Bencini(3), Bruno Viana(3), Michael J. Frisch(3), Éric Brémond(3), Gustavo E. Scuseria(2), Rosendo Valero(2)