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Wavelength-Emission Tuning of ZnO Nanowire-Based Light-Emitting Diodes by Cu Doping: Experimental and Computational Insights
Oleg Lupan
,
Thierry Pauporte
,
Tangui Le Bahers
,
Bruno Viana
,
Ilaria Ciofini
Journal articles
istex
hal-01899235v1
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Self-interaction error in density functional theory: a mean-field correction for molecules and large systems
Ilaria Ciofini
,
Carlo Adamo
,
Henry Chermette
Journal articles
istex
hal-01906926v1
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Copper-Catalyzed Hydroamination of Allenes: from Mechanistic Understanding to Methodology Development
Luca Alessandro Perego
,
Rémi Blieck
,
Antoine Groué
,
Florian Monnier
,
Marc Taillefer
,
et al.
Journal articles
hal-01525692v1
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Supramolecular Anchoring of NCN-Pincer Palladium Complexes into a β-Barrel Protein Host: Molecular-Docking and Reactivity Insights
Lucrèce Pocquet
,
Nikolay Vologdin
,
Giuseppe Felice Mangiatordi
,
Ilaria Ciofini
,
Orazio Nicolotti
,
et al.
Journal articles
hal-01585231v1
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Toward a fast evaluation of g-tensor of Cu containing systems: A DFT parametrized approach
Aude Giard
,
Bertrand Xerri
,
Ilaria Ciofini
,
Dorothée Berthomieu
Journal articles
hal-01081090v1
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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
Jun Su
,
Tao Zhu
,
Thierry Pauporté
,
Ilaria Ciofini
,
Frédéric Labat
Journal articles
hal-02999494v1
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Low-Temperature Solution Synthesis of Au-Modified ZnO Nanowires for Highly Efficient Hydrogen Nanosensors
Oleg Lupan
,
Vasile Postica
,
Niklas Wolff
,
Jun Su
,
Frédéric Labat
,
et al.
Journal articles
hal-02999546v1
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Verdict: Time-Dependent Density Functional Theory ``Not Guilty'' of Large Errors for Cyanines
Denis Jacquemin
,
Yan Zhao
,
Rosendo Valero
,
Carlo Adamo
,
Ilaria Ciofini
,
et al.
Journal articles
hal-02142697v1
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Pyrimidyl-substituted anthracene fluorophores: Syntheses, absorption spectra, and photophysical properties
Antonio Santoro
,
Fabien Tuyèras
,
Grégory Dupeyre
,
Philippe P. Laine
,
Ilaria Ciofini
,
et al.
Journal articles
hal-02234925v1
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Using density based indexes to characterize excited states evolution
Federica Maschietto
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Juan Sanz Garcia
,
Marco Campetella
,
Ilaria Ciofini
Journal articles
hal-02235213v1
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Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study
Takafumi Shiraogawa
,
Gaelle Candel
,
Ryoichi Fukuda
,
Ilaria Ciofini
,
Carlo Adamo
,
et al.
Journal articles
hal-02235205v1
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Copper-catalyzed transformation of alkyl nitriles to N-arylacetamide using diaryliodonium salts
Romain Sallio
,
Pierre-Adrien Payard
,
Paweł Pakulski
,
Iryna Diachenko
,
Indira Fabre
,
et al.
Journal articles
hal-03251713v1
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Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBEO and SAC-CI
Diane Bousquet
,
Ryoichi Fukuda
,
Denis Jacquemin
,
Ilaria Ciofini
,
Carlo Adamo
,
et al.
Journal articles
hal-02142162v1
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How are the charge transfer descriptors affected by the quality of the underpinning electronic density?
Federica Maschietto
,
Marco Campetella
,
Michael Frisch
,
Giovanni Scalmani
,
Carlo Adamo
,
et al.
Journal articles
hal-02234404v1
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Two-electron versus one-electron reduction of chalcogens by uranium (III): synthesis of a terminal U (V) persulfide complex
Clément Camp
,
Maria Augusta Antunes
,
Gregorio García
,
Ilaria Ciofini
,
Isabel C Santos
,
et al.
Journal articles
hal-01877477v1
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Effect of solvent and additives on the open-circuit voltage of ZnO-based dye-sensitized solar cells: a combined theoretical and experimental study
T. Le Bahers
,
Frédéric Labat
,
Thierry Pauporté
,
Ilaria Ciofini
Journal articles
istex
hal-01121456v1
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Probing the performances of HISS functionals for the description of excited states of molecular systems
Romain Paulino Neto
,
Denis Jacquemin
,
Carlo Adamo
,
Ilaria Ciofini
Journal articles
istex
hal-02142399v1
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TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes
Denis Jacquemin
,
Eric Bremond
,
Aurélien Planchat
,
Ilaria Ciofini
,
Carlo Adamo
Journal articles
hal-02143166v1
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Using Density Based Indexes and Wave Function Methods for the Description of Excited States: Excited State Proton Transfer Reactions as a Test Case
Juan Sanz Garcia
,
Federica Maschietto
,
Marco Campetella
,
Ilaria Ciofini
Journal articles
hal-02234406v1
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High Aspect Ratio Ternary Zn 1– x Cd x O Nanowires by Electrodeposition for Light-Emitting Diode Applications
Oleg Lupan
,
Thierry Pauporte
,
Tangui Le Bahers
,
Ilaria Ciofini
,
Bruno Viana
Journal articles
hal-01899227v1
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First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives
Frédéric Labat
,
Tangui Le Bahers
,
Ilaria Ciofini
,
Carlo Adamo
Journal articles
hal-01899241v1
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Role of dppf Monoxide in the Transmetalation Step of the Suzuki–Miyaura Coupling Reaction
Pierre-Adrien Payard
,
Antoine Bohn
,
Damien Tocqueville
,
Khaoula Jaouadi
,
Emile Escoude
,
et al.
Journal articles
hal-03201941v1
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Rationally designed ruthenium complexes for 1- and 2-photon photodynamic therapy
Johannes Karges
,
Shi Kuang
,
Federica Maschietto
,
Olivier Blacque
,
Ilaria Ciofini
,
et al.
Journal articles
hal-02890539v1
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Facile One-Pot Synthesis of Ruthenium(II) Quaterpyridine-Based Photosensitizers for Photocatalyzed Hydrogen Production
Elodie Rousset
,
Ilaria Ciofini
,
Valérie Marvaud
,
Garry S. Hanan
Journal articles
hal-02887767v1
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A mean-field self-interaction correction in density functional theory: implementation and validation for molecules
Ilaria Ciofini
,
Henry Chermette
,
Carlo Adamo
Journal articles
istex
hal-01907040v1
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Combined Computational and Experimental Study of CdSeS/ZnS Nanoplatelets: Structural, Vibrational, and Electronic Aspects of Core–Shell Interface Formation
Alexandra Szemjonov
,
Thierry Pauporte
,
Sandrine Ithurria Ithurria
,
Benoit Dubertret
,
Ilaria Ciofini
,
et al.
Journal articles
hal-02235030v1
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Evidence for a Cooperative Mechanism Involving Two Palladium(0) Centers in the Oxidative Addition of Iodoarenes
Luca Alessandro Perego
,
Pierre-Adrien Payard
,
Baptiste Haddou
,
Ilaria Ciofini
,
Laurence Grimaud
Journal articles
hal-02234410v1
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Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory
Ilaria Ciofini
,
Tangui Le Bahers
,
Carlo Adamo
,
Fabrice Odobel
,
Denis Jacquemin
Journal articles
hal-01899209v1
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Design of dendritic core carbazole-based hole transporting materials for efficient and stable hybrid perovskite solar cells
Thanh-Tuan Bui
,
Maria Ulfa
,
Federica Maschietto
,
Alistar Ottochian
,
Mai-Phuong Nghiêm
,
et al.
Journal articles
hal-02234781v1
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Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes
Liam Wilbraham
,
Carlo Adamo
,
Ilaria Ciofini
Journal articles
hal-02234432v1
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