Ilaria Ciofini investigadora
Ciofini, Ilaria, 1973-....
![Sudoc [ABES], France](/viaf/images/flags/SUDOC.png "Sudoc [ABES], France")
VIAF ID: 204183053 (Personal)
Permalink: http://viaf.org/viaf/204183053
Preferred Forms
4xx's: Alternate Name Forms (5)
Works
| Title | Sources |
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| Analyse théorique de l'interaction d'échange magnétique : effets de solvant et décomposition |
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| Combined theoretical and experimental investigations of new perovskite compounds for solar cells applications. |
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| Développement et applications de méthodes dft pour la description de systèmes moléculaires à l’état fondamental et excité |
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| Étude AIM et expérience pompe-sonde de la réaction de tautomérie céto-énolique dans l'acétylacétone |
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| Étude DFT du mécanisme de formation du dimethyl carbonate à partir de CO2 et de CH3OH à l'aide de Me2Sn(OMe)2 |
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| Etude théorique de dispositifs moléculaires pour la spintronique |
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| Excited-State Proton Transfer and Intramolecular Charge Transfer in 1,3-Diketone Molecules. |
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| Excited state tracking during the relaxation of coordination compounds |
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| Facile One-Pot Synthesis of Ruthenium(II) Quaterpyridine-Based Photosensitizers for Photocatalyzed Hydrogen Production. |
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| Fast and Reliable Theoretical Determination of pKa* for Photoacids |
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| First-principle calculations on chalcogenide-based structures for photovoltaic applications. |
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| Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation |
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| Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules |
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| Formation et caractérisation de complexes métalliques réduits en phase gazeuse. |
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| Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics |
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| How are the charge transfer descriptors affected by the quality of the underpinning electronic density? |
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| Hybrid perovskites and interface engineering for the improvement of optoelectronic devices. |
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| Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as a Working Example |
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| Improving the heterointerface in hybrid organic-inorganic perovskite solar cells by surface engineering: Insights from periodic hybrid density functional theory calculations |
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| Intramolecular spin alignment within mono-oxidized and photoexcited anthracene-based pi radicals as prototypical photomagnetic molecular devices: relationships between electrochemical, photophysical, and photochemical control pathways |
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| Intrinsic and dynamical reaction pathways of an excited state proton transfer. |
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| Ionization and fragmentation of DNA-RNA bases : a density functional theory study. |
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| Is There Still Room for Parameter Free Double Hybrids? Performances of PBE0-DH and B2PLYP over Extended Benchmark Sets. |
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| Mechanism of the Palladium-Catalyzed Homocoupling of Arylboronic Acids: Key Involvement of a Palladium Peroxo Complex |
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| Metrics for Molecular Electronic Excitations: A Comparison between Orbital- and Density-Based Descriptors. |
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| Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine |
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| Modeling ZnO phases using a periodic approach: From bulk to surface and beyond |
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| Modélisation des propriétés spectroscopiques de matériaux ténébrescents. |
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| Modelling photophysical properties of metal-organic frameworks: a density functional theory based approach |
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| Molecular dyads of ruthenium(II)- or osmium(II)-bis(terpyridine) chromophores and expanded pyridinium acceptors: equilibration between MLCT and charge-separated excited states |
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| Multifrequency EPR study and density functional g-tensor calculations of persistent organorhenium radical complexes |
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| The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes |
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| A novel density functional study of the ground state properties of a localized trinuclear copper(II,II,III) mixed-valence system |
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| On the Absorption Spectra of Recently Synthesized Carbonyl Dyes: TD-DFT Insights |
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| On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies |
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| On the TD-DFT UV/vis spectra accuracy: the azoalkanes |
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| Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme |
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| Pd-Catalyzed Homocoupling Reaction of Arylboronic Acid: Insights from Density Functional Theory† |
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| Performance of the τ-dependent functionals in predicting the magnetic coupling of ionic antiferromagnetic insulators |
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| Photoinduced Electron Transfer in Os(terpyridine)-biphenylene-(bi)pyridinium Assemblies |
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| Photoinduced intramolecular electron transfer in ruthenium and osmium polyads: insights from theory |
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| Photoinduced processes within compact dyads based on triphenylpyridinium-functionalized bipyridyl complexes of ruthenium(II). |
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| Photophysical properties of 8-hydroxyquinoline-5-sulfonic acid as a function of the pH: a TD-DFT investigation |
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| Quantum study of metal sites in model peptides and proteins. |
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| Revealing the Origins of Mechanically Induced Fluorescence Changes in Organic Molecular Crystals. |
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| Revisiting the relationship between the bond length alternation and the first hyperpolarizability with range-separated hybrid functionals. |
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| Single-step versus stepwise two-electron reduction of polyarylpyridiniums: insights from the steric switching of redox potential compression |
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| Solvent-tuned dual emission: a structural and electronic interplay highlighting a novel planar ICT (OPICT) |
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| Solvent tuned single molecule dual emission in protic solvents: effect of polarity and H-bonding |
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| Study of the stability and the reactivity of Pt and Pt3Ni model catalyst for PEM fuel cells : an ab-initio based multiscale modeling approach |
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| Supramolecular Anchoring of NCN-Pincer Palladium Complexes into a β-Barrel Protein Host: Molecular-Docking and Reactivity Insights |
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| Synthèse et études de systèmes mécanofluorochromes vers le développement de sondes locales de contraintes |
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| Synthesis and studies of mechanofluorochromic systems for the development of local stress probes. |
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| The systematic assembly of prostate specific antigen electrochemical sensors based on asymmetric Co(II) phthalocyanines, graphitic quantum dots and an aptamer. |
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| TD-DFT Performance for the Visible Absorption Spectra of Organic Dyes: Conventional versus Long-Range Hybrids |
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| TD-DFT simulation of the properties of the excited states |
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| TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes |
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| Tenebrescent minerals by in silico modelling |
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| Theoretical approaches for predicting the color of rigid dyes in solution |
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| Theoretical insights into branched and fused expanded pyridiniums by the means of density functional theory |
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| Theoretical Insights on O2and CO Adsorption on Neutral and Positively Charged Gold Clusters |
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| Theoretical investigation of the conformational behaviour of N-phenylbenzohydroxamic acid in solution |
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| Theoretical Procedure for Optimizing Dye-Sensitized Solar Cells: From Electronic Structure to Photovoltaic Efficiency |
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| A theoretical spectroscopy investigation of bifunctional platinum-bridged diarylethenes |
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| Theoretical studies of linear and non-linear optical properties of biomolecules. |
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| Theoretical study of absorption and emission properties of green and yellow emitting iridium |
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| Theoretical Study of Excited-state Processes in the Condensed Phase. |
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| Theoretical study of molecular devices for spintronic. |
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| Thermoelectric properties of Mg2Si-based systems investigated by combined DFT and Boltzmann theories |
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| Tictoid expanded pyridiniums: assessing structural, electrochemical, electronic, and photophysical features |
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| Transition metal-catalyzed reactions : mechanistic studies and methodology developments |
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| Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory |
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| Using density based indexes to characterize excited states evolution |
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| Utilisation d'additifs de croissance et ingénierie de composition chimique et d'interfaces pour des cellules solaires à pérovskites très performantes et stables |
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| Verdict: Time-Dependent Density Functional Theory "Not Guilty" of Large Errors for Cyanines |
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| Vers de nouvelles approches pour la description des propriétés des états excités et de la réactivité : une approche basée sur la densité |
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| Visible spectrum of naphthazarin investigated through Time-Dependent Density Functional Theory |
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| What is the “best” atomic charge model to describe through-space charge-transfer excitations? |
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