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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
Advanced Functional Materials, 2011, 21 (18), pp.3564 - 3572. ⟨10.1002/adfm.201100258⟩
Journal articles istex hal-01899235v1

Self-interaction error in density functional theory: a mean-field correction for molecules and large systems

Ilaria Ciofini , Carlo Adamo , Henry Chermette
Chemical Physics, 2005, 309 (1), pp.67 - 76. ⟨10.1016/j.chemphys.2004.05.034⟩
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.
ACS Catalysis, 2017, ⟨10.1021/acscatal.7b00911⟩
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.
European Journal of Inorganic Chemistry, 2017, 2017 (30), pp.3622-3634. ⟨10.1002/ejic.201700365⟩
Journal articles hal-01585231v1

Toward a fast evaluation of g-tensor of Cu containing systems: A DFT parametrized approach

Aude Giard , Bertrand Xerri , Ilaria Ciofini , Dorothée Berthomieu
Chemical Physics Letters, 2014, 614 (44), pp.226. ⟨10.1016/j.cplett.2014.09.039⟩
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 of Computational Chemistry, 2020, 41 (19), pp.1740-1747. ⟨10.1002/jcc.26215⟩
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.
ACS Applied Materials & Interfaces, 2019, 11, pp.32115 - 32126. ⟨10.1021/acsami.9b08598⟩
Journal articles hal-02999546v1

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 of Chemical Theory and Computation, 2012, 8 (4), pp.1255-1259. ⟨10.1021/ct200721d⟩
Journal articles hal-02142697v1

Pyrimidyl-substituted anthracene fluorophores: Syntheses, absorption spectra, and photophysical properties

Antonio Santoro , Fabien Tuyèras , Grégory Dupeyre , Philippe P. Laine , Ilaria Ciofini , et al.
Dyes and Pigments, 2018, 159, pp.619-636. ⟨10.1016/j.dyepig.2018.07.027⟩
Journal articles hal-02234925v1

Using density based indexes to characterize excited states evolution

Federica Maschietto , Juan Sanz Garcia , Marco Campetella , Ilaria Ciofini
Journal of Computational Chemistry, 2018, ⟨10.1002/jcc.25750⟩
Journal articles hal-02235213v1

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 of Computational Chemistry, 2019, 40 (1), pp.127-134. ⟨10.1002/jcc.25553⟩
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.
RSC Advances, 2021, 11 (26), pp.15885 - 15889. ⟨10.1039/d1ra02305e⟩
Journal articles hal-03251713v1

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 of Chemical Theory and Computation, 2014, 10 (9), pp.3969-3979. ⟨10.1021/ct5003797⟩
Journal articles hal-02142162v1

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 of Computational Chemistry, 2018, 39 (12), pp.735-742. ⟨10.1002/jcc.25144⟩
Journal articles hal-02234404v1

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.
Chemical Science, 2014, 5 (2), pp.841--846. ⟨10.1039/C3SC52742E⟩
Journal articles hal-01877477v1

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
Physical Chemistry Chemical Physics, 2010, 12 (44), pp.14710-14719. ⟨10.1039/C004358c⟩
Journal articles istex hal-01121456v1

Probing the performances of HISS functionals for the description of excited states of molecular systems

Romain Paulino Neto , Denis Jacquemin , Carlo Adamo , Ilaria Ciofini
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2013, 132 (11), ⟨10.1007/s00214-013-1396-y⟩
Journal articles istex hal-02142399v1

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 of Chemical Theory and Computation, 2011, 7 (6), pp.1882-1892. ⟨10.1021/ct200259k⟩
Journal articles hal-02143166v1

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 of Physical Chemistry A, 2017, 122 (1), pp.375-382. ⟨10.1021/acs.jpca.7b10033⟩
Journal articles hal-02234406v1

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 of Physical Chemistry C, 2011, 115 (30), pp.14548 - 14558. ⟨10.1021/jp202608e⟩
Journal articles hal-01899227v1

First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives

Frédéric Labat , Tangui Le Bahers , Ilaria Ciofini , Carlo Adamo
Accounts of Chemical Research, 2012, 45 (8), pp.1268 - 1277. ⟨10.1021/ar200327w⟩
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.
Nature Communications, 2020, 11 (1), ⟨10.1038/s41467-020-16993-0⟩
Journal articles hal-02890539v1

Facile One-Pot Synthesis of Ruthenium(II) Quaterpyridine-Based Photosensitizers for Photocatalyzed Hydrogen Production

Elodie Rousset , Ilaria Ciofini , Valérie Marvaud , Garry S. Hanan
Inorganic Chemistry, 2017, 56 (16), pp.9515--9524. ⟨10.1021/acs.inorgchem.7b00771⟩
Journal articles hal-02887767v1

A mean-field self-interaction correction in density functional theory: implementation and validation for molecules

Ilaria Ciofini , Henry Chermette , Carlo Adamo
Chemical Physics Letters, 2003, 380 (1-2), pp.12 - 20. ⟨10.1016/j.cplett.2003.08.084⟩
Journal articles istex hal-01907040v1

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.
Langmuir, 2018, 34 (46), pp.13828-13836. ⟨10.1021/acs.langmuir.8b02245⟩
Journal articles hal-02235030v1

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
Chemistry - A European Journal, 2018, 24 (9), pp.2192-2199. ⟨10.1002/chem.201704899⟩
Journal articles hal-02234410v1

Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory

Ilaria Ciofini , Tangui Le Bahers , Carlo Adamo , Fabrice Odobel , Denis Jacquemin
Journal of Physical Chemistry C, 2012, 116 (22), pp.11946 - 11955. ⟨10.1021/jp3030667⟩
Journal articles hal-01899209v1

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.
Organic Electronics, 2018, 60, pp.22-30. ⟨10.1016/j.orgel.2018.05.024⟩
Journal articles hal-02234781v1

Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes

Liam Wilbraham , Carlo Adamo , Ilaria Ciofini
Journal of Chemical Physics, 2018, 148 (4), pp.041103. ⟨10.1063/1.5019641⟩
Journal articles hal-02234432v1