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Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite
Raphaël Rullan
,
Pauline Colinet
,
Quentin Desdion
,
Stephan N Steinmann
,
Tangui Le Bahers
Article dans une revue
hal-04500816v1
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Radical‐Formation Management: Towards Aza‐Analogues of the Benzothioxanthene Imide
Darío Puchán Sánchez
,
Pierre Josse
,
Monika Mutovska
,
Benjamin Siegler
,
Magali Allain
Article dans une revue
hal-04500800v1
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Highly Tuneable Photochromic Sodalites for Dosimetry, Security Marking and Imaging
Hannah Charlotte Byron
,
Claudia Swain
,
Pyry Paturi
,
Pauline Colinet
,
Raphaël Rullan
Article dans une revue
hal-04281956v1
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Engineering aluminosilicate's photochromism by quantum chemistry
Pauline Colinet
,
Tangui Le Bahers
Article dans une revue
hal-04279589v1
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New shades of photochromism – yellow sodalites for the detection of blue light
Hannah Byron
,
Teppo Kreivilä
,
Pauline Colinet
,
Tangui Le Bahers
,
Mika Lastusaari
Article dans une revue
hal-04281951v1
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Thiochromenocarbazole imide: a new organic dye with first utility in large area flexible electroluminescent devices
José María Andrés Castán
,
C. Amruth
,
Pierre Josse
,
Laura Abad Galan
,
Pablo Simón Marqués
Article dans une revue
hal-03821177v1
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Reusable radiochromic hackmanite with gamma exposure memory
Sami Vuori
,
Pauline Colinet
,
Juha-Pekka Lehtiö
,
Arnaud Lemiere
,
Isabella Norrbo
Article dans une revue
hal-03821163v1
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The structural origin of the efficient photochromism in natural minerals
Pauline Colinet
,
Hannah Byron
,
Sami Vuori
,
Juha-Pekka Lehtiö
,
Pekka Laukkanen
Article dans une revue
hal-03821181v1
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σ‐Conjugation and H‐Bond‐Directed Supramolecular Self‐Assembly: Key Features for Efficient Long‐Lived Room Temperature Phosphorescent Organic Molecular Crystals
Catherine Demangeat
,
Yixuan B Dou
,
Bin Hu
,
Yann Bretonnière
,
Chantal Andraud
Article dans une revue
hal-03434235v1
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Detection of X‐Ray Doses with Color‐Changing Hackmanites: Mechanism and Application
Sami Vuori
,
Pauline Colinet
,
Isabella Norrbo
,
Ralph Steininger
,
Timo Saarinen
Article dans une revue
hal-03821209v1
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2D MoO3-xSx/MoS2 van der Waals Assembly: a Tunable Heterojunction with Attractive Properties for Photocatalysis
Masoud Shahrokhi
,
Pascal Raybaud
,
Tangui Le Bahers
Article dans une revue
hal-03353918v1
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Phosphine-based push-pull AIE fluorophores: Synthesis, photophysical properties, and TD-DFT studies
Maxime Rémond
,
Pauline Colinet
,
Erwan Jeanneau
,
Tangui Le Bahers
,
Chantal Andraud
Article dans une revue
hal-03821202v1
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Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization
Curutchet Antton
,
Pauline Colinet
,
Carine Michel
,
Stephan N. Steinmann
,
Tangui Le Bahers
Article dans une revue
hal-02519600v1
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On the Spectroscopic Modeling of Localized Defects in Sodalites by TD-DFT
Pauline Colinet
,
Aria Gheeraert
,
Antton Curutchet
,
Tangui Le Bahers
Article dans une revue
hal-03821222v1
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Theoretical and experimental investigation on the intersystem crossing kinetics in benzothioxanthene imide luminophores, and their dependence on substituent effects
Laura Abad Galán
,
José Andrés Castán
,
Clément Dalinot
,
Pablo Simón Marqués
,
Philippe Blanchard
Article dans une revue
hal-02888752v1
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On the understanding of the optoelectronic properties of S-doped MoO 3 and O-doped MoS 2 bulk systems: a DFT perspective
Masoud Shahrokhi
,
Pascal Raybaud
,
Tangui Le Bahers
Article dans une revue
hal-03110777v1
|
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Optoelectronic Structure and Photocatalytic Applications of Na(Bi,La)S2 Solid Solutions with Tunable Bandgaps
Tangui Le Bahers
,
Amal Baquais
,
Nina Tymińska
,
Kazuhiro Takanabe
Article dans une revue
hal-02099424v1
|
|
Combined Theoretical and Exprimental Chracterization of Semicondcutors for Photoelectrocatalytic Applications
Tangui Le Bahers
,
Kazuhiro Takanabe
Article dans une revue
hal-02099423v1
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Catalytic consequences of ultrafine Pt clusters supported on SrTiO3 for photocatalytic overall water splitting
Muhammad Iqbal Qureshi
,
Angel T Garcia-Esparza
,
Gabriel Jeantelot
,
Samy Ould-Chikh
,
Antonio Aguilar-Tapia
Article dans une revue
hal-02391465v1
|
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A “Multi‐Heavy‐Atom” Approach Toward Biphotonic Photosensitizers With Improved Singlet Oxygen Generation Properties
Margaux Galland
,
Tangui Le Bahers
,
Akos Banyasz
,
Noëlle Lascoux
,
Alain Duperray
Article dans une revue
hal-02142985v1
|
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Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels
Angel Garcia-Esparza
,
Nina Tymińska
,
Rabih Al Rahal Al Orabi
,
Tangui Le Bahers
Article dans une revue
hal-02073524v1
|
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Photophysical insights on the influence of excited states reorganization processes on the visible and near infra-red luminescence of two-photon quadrupolar chromophores
Bastien Mettra
,
Tangui Le Bahers
,
Cyrille Monnereau
,
Chantal Andraud
Article dans une revue
hal-01848930v1
|
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Contribution of electrolyte in nanoscale electrolysis of pure and buffered water by particulate photocatalysis
Muhammad Iqbal Qureshi
,
Angel Garcia-Esparza
,
Tatsuya Shinagawa
,
Philippe Sautet
,
Tangui Le Bahers
Article dans une revue
hal-01889519v1
|
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Diffusion Kinetics of Gold and Copper Atoms on Pristine and Reduced Rutile TiO 2 (110) Surfaces
Mathilde Iachella
,
Tangui Le Bahers
,
David Loffreda
Article dans une revue
hal-01889562v1
|
|
Shining Light on Carbon Nitrides: Leveraging Temperature To Understand Optical Gap Variations
Xiaobo Li
,
Sigismund Melissen
,
Tangui Le Bahers
,
Philippe Sautet
,
Anthony Masters
Article dans une revue
hal-01889570v1
|
|
A combined theoretical and experimental investigation on the influence of the bromine substitution pattern on the photophysics of conjugated organic chromophores
B. Mettra
,
Y. Liao
,
T. Gallavardin
,
C. Armagnat
,
D. Pitrat
Article dans une revue
hal-01848949v1
|
|
Solar UV index and UV dose determination with photochromic hackmanites: from the assessment of the fundamental properties to the device
Isabella Norrbo
,
Antton Curutchet
,
Ari Kuusisto
,
Jaakko Mäkelä
,
Pekka Laukkanen
Article dans une revue
hal-01889515v1
|
|
Challenges in Calculating the bandgap of Triazine-Based Carbon Nitride Structures
Stephan N. Steinmann
,
Sigismund Teunis Alexander George Melissen
,
Tangui Le Bahers
,
Philippe Sautet
Article dans une revue
hal-01531570v1
|
|
Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties
Amal Baqais
,
Antton Curutchet
,
Ahmed Ziani
,
Hassan Ait Ahsaine
,
Philippe Sautet
Article dans une revue
hal-01889549v1
|
|
Ab initio assessment of Bi 1−x RE x CuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splitting
Sheikha Lardhi
,
Antton Curutchet
,
Luigi Cavallo
,
Moussab Harb
,
Tangui Le Bahers
Article dans une revue
hal-01889554v1
|
|
Photophysical Properties of SrTaO2N Thin Films and Influence of Anion Ordering: A Joint Theoretical and Experimental Investigation
Ahmed Ziani
,
Claire Le Paven
,
Laurent Le Gendre
,
Florent Marlec
,
Ratiba Benzerga
Article dans une revue
hal-01532173v1
|
|
Structure of Titan's Evaporites
Daniel Cordier
,
Thomas Cornet
,
J.W. Barnes
,
S.M. Mackenzie
,
Tangui Le Bahers
Article dans une revue
hal-01531504v1
|
|
Enhanced kinetics of hole transfer and electrocatalysis during photocatalytic oxygen evolution by cocatalyst tuning
E. Nurlaela
,
Hai Wang
,
Shinagawa Tatsuya
,
Flanagan Sean
,
Samy Ould-Chikh
Article dans une revue
hal-01531511v1
|
|
A Fluorescent Polymer Probe with High Selectivity toward Vascular Endothelial Cells for and beyond Noninvasive Two-Photon Intravital Imaging of Brain Vasculature
B. Mettra
,
F. Appaix
,
J. Olesiak-Banska
,
T. Le Bahers
,
A. Leung
Article dans une revue
hal-01378703v1
|
|
Intramelcular Photoinduced Charge Transfert in Visual Retinal Chromophore Mimics: Electron Density Based Indices at the DFT and post-HF Levels
B. Demoulin
,
M. M. T. El-Tahawy
,
A. Nenov
,
M. Garavelli
,
T. Le Bahers
Article dans une revue
hal-01282448v1
|
|
How Should Iron and Titanium be Combined in Oxides to Improve Photoelectrochemical Properties?
Sarah Petit
,
Sigismund T.A.G. Melissen
,
Loraine Duclaux
,
Moulay Tahar Sougrati
,
Tangui Le Bahers
Article dans une revue
hal-01393396v1
|
|
A carbazole-substituted iridium complex as a solid state emitter for two-photon intravital imaging
Marc Lepeltier
,
Florence Appaix
,
Yuan Yuan Liao
,
Frederic Dumur
,
Jerome Marrot
Article dans une revue
hal-01407814v1
|
|
Characterization and charge transfer properties of organic BODIPY dyes integrated in TiO 2 nanotube based dye-sensitized solar cells
I. Gonzalez-Valls
,
A. Mirloup
,
T. Le Bahers
,
N. Keller
,
Thomas Cottineau
Article dans une revue
hal-02384160v1
|
|
Modelling the S-Doped Sodalites Using DFT, TD-DFT and SAC-CI Methods
Curutchet Antton
,
Tangui Le Bahers
Article dans une revue
hal-01531569v1
|
|
Unveiling nickelocene bonding to a noble metal surface
Nicolas Bachellier
,
Maider Ormaza
,
Faraggi Marisa
,
Verlhac B.
,
Martin Vérot
Article dans une revue
hal-01531559v1
|
|
Characterization and charge transfer properties of organic BODIPY dyes integrated in TiO2 nanotubes based Dye-sensitized Solar Cells
Gonzalez-Valls Irene
,
Antoine Mirloup
,
Tangui Le Bahers
,
Nicolas Keller
,
Thomas Cottineau
Article dans une revue
hal-01531562v1
|
|
DFT Perspective on the Thermochemistry of Carbon Nitride Synthesis
Sigismund Teunis Alexander George Melissen
,
Stephan N. Steinmann
,
Tangui Le Bahers
,
Philippe Sautet
Article dans une revue
hal-01531568v1
|
|
Exploring excited states using Time Dependent Density Functional Theory and density-based indexes
Carlo Adamo
,
T. Le Bahers
,
Marika Savarese
,
Liam Wilbraham
,
Gregorio García
Article dans une revue
hal-01234580v1
|
|
Electronic structure and photocatalytic activity of wurtzite Cu–Ga–S nanocrystals and their Zn substitution
Tarek A. Kandiel
,
Dalaver H. Anjum
,
Philippe Sautet
,
T. Le Bahers
,
Kazuhiro Takanabe
Article dans une revue
hal-01234586v1
|
|
Relationship between Carbon Nitride Structure and Exciton Binding Energies: A DFT Perspective
Sigismund Melissen
,
Tangui Le Bahers
,
Stephan N. Steinmann
,
Philippe Sautet
Article dans une revue
hal-01241527v1
|
|
Assembly of Ferrocene Molecules on Metal Surfaces Revisited
Maider Ormaza
,
Paula Abufager
,
Nicolas Bachellier
,
Roberto Robles
,
Martin Verot
Article dans une revue
hal-01121496v1
|
|
Dendritic Tip-on Polytriazine-Based Carbon Nitride Photocatalyst with High Hydrogen Evolution Activity
Manas K. Bhunia
,
Sigismund Melissen
,
Manas R. Parida
,
Pradip Sarawade
,
Jean-Marie Basset
Article dans une revue
hal-01282423v1
|
|
Scrutinizing individual CoTPP molecule adsorbed on coinage metal surfaces from the interplay of STM experiment and theory
Torsten Houwaart
,
T. Le Bahers
,
Philippe Sautet
,
Willi Auwärter
,
Knud Seufert
Article dans une revue
hal-01121466v1
|
|
Electronic properties of PbX3CH3NH3 (X = Cl, Br, I) compounds for photovoltaic and photocatalytic applications
Sigismund Teunis Alexander George Melissen
,
Frédéric Labat
,
Philippe Sautet
,
T. Le Bahers
Article dans une revue
hal-01121463v1
|
|
Dissolution on Titan and on Earth: Towards the age of Titan's landscapes
Thomas Cornet
,
Daniel Cordier
,
T. Le Bahers
,
Olivier Bourgeois
,
Cyril Fleurant
Article dans une revue
hal-01149012v1
|
|
Assessing the Use of BiCuOS for Photovoltaic Application: From DFT to Macroscopic Simulation
T. Le Bahers
,
Servane Haller
,
Thierry Le Mercier
,
Philippe Barboux
Article dans une revue
hal-01234581v1
|
|
Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT
T. Le Bahers
,
Michel Rérat
,
Philippe Sautet
Article dans une revue
hal-01121460v1
|
|
The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes
T. Le Bahers
,
Eric Brémond
,
Ilaria Ciofini
,
Carlo Adamo
Article dans une revue
hal-01121458v1
|
|
In silico assessment of the HPLC–UV response coefficients
Eric Brémond
,
T. Le Bahers
,
Gino Ricci
,
Ilaria Ciofini
,
Carlo Adamo
Article dans une revue
hal-01121461v1
|
|
Modeling Dye-Sensitized Solar Cells: From Theory to Experiment
T. Le Bahers
,
Thierry Pauporté
,
Philippe P. Lainé
,
Frédéric Labat
,
Carlo Adamo
Article dans une revue
hal-01121457v1
|
|
First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives
Frédéric Labat
,
Tangui Le Bahers
,
Ilaria Ciofini
,
Carlo Adamo
Article dans une revue
hal-01899241v1
|
|
Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory
Ilaria Ciofini
,
Tangui Le Bahers
,
Carlo Adamo
,
Fabrice Odobel
,
Denis Jacquemin
Article dans une revue
hal-01899209v1
|
|
What is the “best” atomic charge model to describe through-space charge-transfer excitations?
Denis Jacquemin
,
Tangui Le Bahers
,
Carlo Adamo
,
Ilaria Ciofini
Article dans une revue
hal-01899234v1
|
|
Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory (vol 116, pg 11946, 2012)
Ilaria Ciofini
,
Tangui Le Bahers
,
Carlo Adamo
,
Fabrice Odobel
,
Denis Jacquemin
Article dans une revue
hal-02142689v1
|
|
Promising anchoring groups for ZnO-based hybrid materials: A periodic density functional theory investigation
Tangui Le Bahers
,
Thierry Pauporte
,
Fabrice Odobel
,
Frédéric Labat
,
Ilaria Ciofini
Article dans une revue
hal-01899205v1
|
|
Acetylacetone, an Interesting Anchoring Group for ZnO-Based Organic−Inorganic Hybrid Materials: A Combined Experimental and Theoretical Study
Tangui Le Bahers
,
Thierry Pauporté
,
Frédéric Labat
,
Grégory Lefèvre
,
Ilaria Ciofini
Article dans une revue
hal-01899225v1
|
|
Theoretical Procedure for Optimizing Dye-Sensitized Solar Cells: From Electronic Structure to Photovoltaic Efficiency
Tangui Le Bahers
,
Frédéric Labat
,
Thierry Pauporté
,
Philippe Lainé
,
Ilaria Ciofini
Article dans une revue
hal-01899368v1
|
|
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
Article dans une revue
hal-01899227v1
|
|
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
Article dans une revue
hal-01899235v1
|
|
A Qualitative Index of Spatial Extent in Charge-Transfer Excitations
Tangui Le Bahers
,
Carlo Adamo
,
Ilaria Ciofini
Article dans une revue
hal-01899238v1
|
|
Photophysical Properties of 8-Hydroxyquinoline-5-sulfonic Acid as a Function of the pH: A TD-DFT Investigation
Tangui Le Bahers
,
Carlo Adamo
,
Ilaria Ciofini
Article dans une revue
hal-01899213v1
|
|
Acridine orange in a pumpkin-shaped macrocycle: Beyond solvent effects in the UV–visible spectra simulation of dyes
T. Le Bahers
,
S. Di Tommaso
,
C. Peltier
,
G. Fayet
,
V. Tognetti
Article dans une revue
hal-01899220v1
|
|
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
Article dans une revue
hal-01121456v1
|
|
Theoretical determination of the p K a s of the 8-hydroxyquinoline-5-sulfonic acid: A DFT based approach
Tangui Le Bahers
,
Carlo Adamo
,
Ilaria Ciofini
Article dans une revue
hal-01899211v1
|