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Tangui Le Bahers

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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
Journal of Computational Chemistry, inPress, ⟨10.1002/jcc.27288⟩
Article dans une revue hal-04500816v1

Engineering aluminosilicate's photochromism by quantum chemistry

Pauline Colinet , Tangui Le Bahers
Journal of Materials Chemistry C, 2023, 11 (2), pp.730-741. ⟨10.1039/D2TC04312B⟩
Article dans une revue hal-04279589v1

Radical‐Formation Management: Towards Aza‐Analogues of the Benzothioxanthene Imide

Darío Puchán Sánchez , Pierre Josse , Monika Mutovska , Benjamin Siegler , Magali Allain
ChemistryEurope, 2023, 2 (1), pp.6264-6285. ⟨10.1002/ceur.202300071⟩
Article dans une revue hal-04500800v1

Highly Tuneable Photochromic Sodalites for Dosimetry, Security Marking and Imaging

Hannah Charlotte Byron , Claudia Swain , Pyry Paturi , Pauline Colinet , Raphaël Rullan
Advanced Functional Materials, 2023, 33 (42), pp.6264-6285. ⟨10.1002/adfm.202303398⟩
Article dans une revue hal-04281956v1

New shades of photochromism – yellow sodalites for the detection of blue light

Hannah Byron , Teppo Kreivilä , Pauline Colinet , Tangui Le Bahers , Mika Lastusaari
Journal of Materials Chemistry C, 2023, 11 (9), pp.3360-3374. ⟨10.1039/D3TC00116D⟩
Article dans une revue hal-04281951v1

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
Materials Chemistry Frontiers, 2022, 6 (14), pp.1912-1919. ⟨10.1039/D2QM00299J⟩
Article dans une revue hal-03821177v1

Reusable radiochromic hackmanite with gamma exposure memory

Sami Vuori , Pauline Colinet , Juha-Pekka Lehtiö , Arnaud Lemiere , Isabella Norrbo
Materials Horizons, 2022, ⟨10.1039/D2MH00593J⟩
Article dans une revue hal-03821163v1

The structural origin of the efficient photochromism in natural minerals

Pauline Colinet , Hannah Byron , Sami Vuori , Juha-Pekka Lehtiö , Pekka Laukkanen
Proceedings of the National Academy of Sciences of the United States of America, 2022, 119 (23), ⟨10.1073/pnas.2202487119⟩
Article dans une revue hal-03821181v1
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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
ACS Applied Materials & Interfaces, 2021, 13 (30), pp.36465-36474. ⟨10.1021/acsami.1c08200⟩
Article dans une revue hal-03353918v1

Detection of X‐Ray Doses with Color‐Changing Hackmanites: Mechanism and Application

Sami Vuori , Pauline Colinet , Isabella Norrbo , Ralph Steininger , Timo Saarinen
Advanced Optical Materials, 2021, 9 (20), pp.2100762. ⟨10.1002/adom.202100762⟩
Article dans une revue hal-03821209v1
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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
Angewandte Chemie International Edition, 2021, 60 (5), pp.2446-2454. ⟨10.1002/anie.202011770⟩
Article dans une revue hal-03434235v1
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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
Dyes and Pigments, 2021, 193 (1), pp.109485. ⟨10.1016/j.dyepig.2021.109485⟩
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
Physical Chemistry Chemical Physics, 2020, ⟨10.1039/D0CP00281J⟩
Article dans une revue hal-02519600v1

On the Spectroscopic Modeling of Localized Defects in Sodalites by TD-DFT

Pauline Colinet , Aria Gheeraert , Antton Curutchet , Tangui Le Bahers
Journal of Physical Chemistry C, 2020, 124 (16), pp.8949-8957. ⟨10.1021/acs.jpcc.0c00615⟩
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
Physical Chemistry Chemical Physics, 2020, 22, pp.12373-12381. ⟨10.1039/D0CP01072C⟩
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
Journal of Materials Chemistry C, 2020, 8 (26), pp.9064-9074. ⟨10.1039/D0TC02066D⟩
Article dans une revue hal-03110777v1

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
Journal of Materials Chemistry C, 2019, 7 (6), pp.1612-1621. ⟨10.1039/C8TC05749D⟩
Article dans une revue hal-02073524v1
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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
Journal of Catalysis, 2019, 376, pp.180-190. ⟨10.1016/j.jcat.2019.06.045⟩
Article dans une revue hal-02391465v1

Optoelectronic Structure and Photocatalytic Applications of Na(Bi,La)S2 Solid Solutions with Tunable Bandgaps

Tangui Le Bahers , Amal Baquais , Nina Tymińska , Kazuhiro Takanabe
Chemistry of Materials, 2019, 31 (9), pp.3211-3220. ⟨10.1021/acs.chemmater.9b00031⟩
Article dans une revue hal-02099424v1
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Combined Theoretical and Exprimental Chracterization of Semicondcutors for Photoelectrocatalytic Applications

Tangui Le Bahers , Kazuhiro Takanabe
Journal of Photochemistry and Photobiology C: Photochemistry Reviews, 2019, ⟨10.1016/j.jphotochemrev.2019.01.001⟩
Article dans une revue hal-02099423v1

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
Chemistry - A European Journal, 2019, 25 (38), pp.9026-9034. ⟨10.1002/chem.201901047⟩
Article dans une revue hal-02142985v1

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
Sustainable Energy & Fuels, 2018, 2 (9), pp.2044 - 2052. ⟨10.1039/C8SE00272J⟩
Article dans une revue hal-01889519v1

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
Dyes and Pigments, 2018, 159, pp.352 - 366. ⟨10.1016/j.dyepig.2018.06.023⟩
Article dans une revue hal-01848930v1

Diffusion Kinetics of Gold and Copper Atoms on Pristine and Reduced Rutile TiO 2 (110) Surfaces

Mathilde Iachella , Tangui Le Bahers , David Loffreda
Journal of Physical Chemistry C, 2018, 122 (7), pp.3824 - 3837. ⟨10.1021/acs.jpcc.7b08183⟩
Article dans une revue hal-01889562v1

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
Physical Chemistry Chemical Physics, 2018, 20 (5), pp.3768 - 3783. ⟨10.1039/C7CP06535C⟩
Article dans une revue hal-01848949v1

Shining Light on Carbon Nitrides: Leveraging Temperature To Understand Optical Gap Variations

Xiaobo Li , Sigismund Melissen , Tangui Le Bahers , Philippe Sautet , Anthony Masters
Chemistry of Materials, 2018, 30 (13), pp.4253 - 4262. ⟨10.1021/acs.chemmater.8b00740⟩
Article dans une revue hal-01889570v1

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
Materials Horizons, 2018, 5 (3), pp.569 - 576. ⟨10.1039/C8MH00308D⟩
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
Journal of Materials Chemistry A, 2017, 5, pp.5115-5122. ⟨10.1039/C6TA08939A⟩
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
Chemistry of Materials, 2017, 29 (20), pp.8679 - 8689. ⟨10.1021/acs.chemmater.7b02664⟩
Article dans une revue hal-01889549v1
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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
Chemistry of Materials, 2017, 29 (9), pp.3989-3998. ⟨10.1021/acs.chemmater.7b00414⟩
Article dans une revue hal-01532173v1

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
Physical Chemistry Chemical Physics, 2017, 19 (19), pp.12321 - 12330. ⟨10.1039/c7cp01684k⟩
Article dans une revue hal-01889554v1

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
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135, pp.96. ⟨10.1007/s00214-016-1815-y⟩
Article dans une revue hal-01282448v1

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
Inorganic Chemistry, 2016, 55, pp.9586-9595. ⟨10.1021/acs.inorgchem.6b01253⟩
Article dans une revue hal-01407814v1
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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
Journal of Physical Chemistry C, 2016, 120 (43), pp.24521 - 24532. ⟨10.1021/acs.jpcc.6b05794⟩
Article dans une revue hal-01393396v1

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
ACS Catalysis, 2016, 6 (7), pp.4117-4126. ⟨10.1021/acscatal.6b00508⟩
Article dans une revue hal-01531511v1

Structure of Titan's Evaporites

Daniel Cordier , Thomas Cornet , J.W. Barnes , S.M. Mackenzie , Tangui Le Bahers
Icarus, 2016, 270, pp.41-56. ⟨10.1016/j.icarus.2015.12.034⟩
Article dans une revue hal-01531504v1

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
ACS Applied Materials & Interfaces, 2016, 8 (27), pp.17047 - 17059. ⟨10.1021/acsami.6b02936⟩
Article dans une revue hal-01378703v1
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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
RSC Advances, 2016, 6 (94), pp.91529-91540. ⟨10.1039/C6RA14152H⟩
Article dans une revue hal-02384160v1

Modelling the S-Doped Sodalites Using DFT, TD-DFT and SAC-CI Methods

Curutchet Antton , Tangui Le Bahers
Inorganic Chemistry, 2016, 56 (1), pp.414-423. ⟨10.1021/acs.inorgchem.6b02323⟩
Article dans une revue hal-01531569v1

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
RSC Advances, 2016, 6, pp.91529-91540. ⟨10.1039/C6RA14152H⟩
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
Journal of Physical Chemistry C, 2016, 120 (43), pp.24542-24550. ⟨10.1021/acs.jpcc.6b06335⟩
Article dans une revue hal-01531568v1

Unveiling nickelocene bonding to a noble metal surface

Nicolas Bachellier , Maider Ormaza , Faraggi Marisa , Verlhac B. , Martin Vérot
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2016, 93, pp.195403. ⟨10.1103/PhysRevB.93.195403⟩
Article dans une revue hal-01531559v1

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
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2015, pp.108-114. ⟨10.1016/j.susc.2014.12.011⟩
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
ChemPhysChem, 2015, 17 (3), pp.2199-2209. ⟨10.1039/C4CP04666H⟩
Article dans une revue hal-01121463v1
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Dissolution on Titan and on Earth: Towards the age of Titan's landscapes

Thomas Cornet , Daniel Cordier , T. Le Bahers , Olivier Bourgeois , Cyril Fleurant
Journal of Geophysical Research. Planets, 2015, 120 (6), pp.1044-1074. ⟨10.1002/2014JE004738⟩
Article dans une revue hal-01149012v1

Exploring excited states using Time Dependent Density Functional Theory and density-based indexes

Carlo Adamo , T. Le Bahers , Marika Savarese , Liam Wilbraham , Gregorio García
Coordination Chemistry Reviews, 2015, 304-305, ⟨10.1016/j.ccr.2015.03.027⟩
Article dans une revue hal-01234580v1

Relationship between Carbon Nitride Structure and Exciton Binding Energies: A DFT Perspective

Sigismund Melissen , Tangui Le Bahers , Stephan N. Steinmann , Philippe Sautet
Journal of Physical Chemistry C, 2015, 119 (45), pp.25188-25196. ⟨10.1021/acs.jpcc.5b07059⟩
Article dans une revue hal-01241527v1

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
Journal of Materials Chemistry A, 2015, 3 (16), pp.8896-8904. ⟨10.1039/c5ta01552a⟩
Article dans une revue hal-01234586v1

Assembly of Ferrocene Molecules on Metal Surfaces Revisited

Maider Ormaza , Paula Abufager , Nicolas Bachellier , Roberto Robles , Martin Verot
Journal of Physical Chemistry Letters, 2015, 6 (3), pp.395. ⟨10.1021/jz5026118⟩
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
Chemistry of Materials, 2015, 27 (24), pp.8237-8247. ⟨10.1021/acs.chemmater.5b02974⟩
Article dans une revue hal-01282423v1

Assessing the Use of BiCuOS for Photovoltaic Application: From DFT to Macroscopic Simulation

T. Le Bahers , Servane Haller , Thierry Le Mercier , Philippe Barboux
Journal of Physical Chemistry C, 2015, 119 (31), pp.17585-17595. ⟨10.1021/acs.jpcc.5b05551⟩
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
Journal of Physical Chemistry C, 2014, 118 (12), pp.5997-6008. ⟨10.1021/jp409724c⟩
Article dans une revue hal-01121460v1

In silico assessment of the HPLC–UV response coefficients

Eric Brémond , T. Le Bahers , Gino Ricci , Ilaria Ciofini , Carlo Adamo
Journal of Theoretical and Computational Chemistry, 2014, 1040-1041, pp.1-5. ⟨10.1016/j.comptc.2014.03.028⟩
Article dans une revue hal-01121461v1

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
Physical Chemistry Chemical Physics, 2014, 16 (28), pp.14435-14444. ⟨10.1039/C3CP55032J⟩
Article dans une revue hal-01121458v1

Modeling Dye-Sensitized Solar Cells: From Theory to Experiment

T. Le Bahers , Thierry Pauporté , Philippe P. Lainé , Frédéric Labat , Carlo Adamo
Journal of Physical Chemistry Letters, 2013, 4 (6), pp.1044-1050. ⟨10.1021/jz400046p⟩
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
Accounts of Chemical Research, 2012, 45 (8), pp.1268 - 1277. ⟨10.1021/ar200327w⟩
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
Journal of Physical Chemistry C, 2012, 116 (22), pp.11946 - 11955. ⟨10.1021/jp3030667⟩
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
Physical Chemistry Chemical Physics, 2012, 14 (16), ⟨10.1039/C2CP40261K⟩
Article dans une revue hal-01899234v1

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
International Journal of Quantum Chemistry, 2012, 112 (9), pp.2062 - 2071. ⟨10.1002/qua.23134⟩
Article dans une revue hal-01899205v1

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
Journal of Physical Chemistry C, 2012, 116 (27), pp.14736. ⟨10.1021/jp305679d⟩
Article dans une revue hal-02142689v1

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⟩
Article dans une revue hal-01899227v1

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
Journal of the American Chemical Society, 2011, 133 (20), pp.8005 - 8013. ⟨10.1021/ja201944g⟩
Article dans une revue hal-01899368v1

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
Langmuir, 2011, 27 (7), pp.3442 - 3450. ⟨10.1021/la103634v⟩
Article dans une revue hal-01899225v1

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⟩
Article dans une revue hal-01899235v1

A Qualitative Index of Spatial Extent in Charge-Transfer Excitations

Tangui Le Bahers , Carlo Adamo , Ilaria Ciofini
Journal of Chemical Theory and Computation, 2011, 7 (8), pp.2498 - 2506. ⟨10.1021/ct200308m⟩
Article dans une revue hal-01899238v1

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⟩
Article dans une revue hal-01121456v1

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
Journal of Physical Chemistry A, 2010, 114 (18), pp.5932 - 5939. ⟨10.1021/jp1014498⟩
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
Journal of Molecular Structure: THEOCHEM, 2010, 954 (1-3), pp.45 - 51. ⟨10.1016/j.theochem.2010.01.031⟩
Article dans une revue hal-01899220v1

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
Chemical Physics Letters, 2009, 472 (1-3), pp.30 - 34. ⟨10.1016/j.cplett.2009.02.072⟩
Article dans une revue hal-01899211v1

Understanding the Singlet-Triplet intersystem crossing from the quantum chemistry point of view.

Tangui Le Bahers , Cyrille Monnereau , Olivier Maury , Chantal Andraud , Eunkyoung Kim
International Workshops on Nano and Bio Photonics, Sep 2019, Saint Nectaire, France
Communication dans un congrès hal-02357973v1

Revealing the Photochromism Mechanism of Sulphur-Doped Sodalites using DFT, TD-DFT and SAC-CI methods.

Tangui Le Bahers , Curutchet Antton , Pauline Colinet , Isabella Norrbo , Mika Lastusaari
International Conference on Molecular Simulation 2019, Nov 2019, Jeju, South Korea
Communication dans un congrès hal-02357972v1

Simple guideline for water splitting: an interdisciplinary multi-scale approach

Angel T. Garcia-Esparza , Tangui Le Bahers , Philippe Sautet , Kazuhiro Takanabe
Journée Scientifique de l'IRCELYON, Jun 2018, Lyon, France
Communication dans un congrès hal-02074864v1

Computational methodology for full in silico design of new semiconductors for water splitting: A DFT study of YTaON2 and YTiO2N

Nina Tymińska , Tangui Le Bahers , Rabih Al Rahal Al Orabi , Angel T. Garcia-Esparza
EMRS, Sep 2018, Varsovie, Poland
Communication dans un congrès hal-02074836v1

Modelling heterogeneous photocatalysts for water splitting: What can we ask from quantum chemistry?

Tangui Le Bahers , Curutchet Antton , Angel T. Garcia-Esparza , Sigismund Teunis Alexander George Melissen , Stephan N. Steinmann
International Conference on Advanced Materials and Processes for Environment, Energy and Health, Oct 2018, Montréal, Canada
Communication dans un congrès hal-02074839v1

Modelling heterogeneous photocatalyst for water splitting: What can we ask from quantum chemistry?

Tangui Le Bahers , Curutchet Antton , Stephan N. Steinmann , Carine Michel , Angel T. Garcia-Esparza
Journées des Carburants Solaires 2018, May 2018, Paris, France
Communication dans un congrès hal-02074845v1

Ab initio design of BiCuOS derivatives as semiconductors for photochemical water splitting

Curutchet Antton , Sheikha Lardhi , Moussab Harb , Kazuhiro Takanabe , Tangui Le Bahers
European Materials Research Society Congress, Jun 2018, Strasbourg, France
Communication dans un congrès hal-02145451v1

Modeling the Photochromism of Sulphur-Doped Sodalites using DFT, TD-DFT and SAC-CI methods.

Tangui Le Bahers , Curutchet Antton
World Association of Theoretical and Computational Chemists, Aug 2017, Munich, Germany
Communication dans un congrès hal-02074837v1

AB INITIO DESIGN OF BICUOS DERIVATIVES AS SEMICONDUCTORS FOR PHOTOCHEMICAL WATER SPLITTING

Curutchet Antton , Tangui Le Bahers
Journées des Carburants Solaires 2017, May 2017, Autrans, France
Communication dans un congrès hal-02074858v1

Modeling the Photochromism of Sulphur-Doped Sodalites using DFT, TDDFT and SAC-CI methods.

Tangui Le Bahers , Curutchet Antton
4th International Workshop on Nano and Bio-Photonics, Sep 2017, Vogüé, France
Communication dans un congrès hal-02074834v1

Simple guidelines to develop water splitting photocatalysts using multi-scale simulations

Angel T. Garcia-Esparza , Tangui Le Bahers , Philippe Sautet , Kazuhiro Takanabe
EMRS, May 2017, Strasbourg, France
Communication dans un congrès hal-02074857v1

Challenges in calculating the bandgap of triazine-based carbon nitride structures

Stephan N. Steinmann , Tangui Le Bahers
ACS Spring Meeting, Apr 2017, San Francisco, United States
Communication dans un congrès hal-02077762v1

How the DFT can be used to understand semiconductors properties for photovoltaic and photocatalytic applications?

Tangui Le Bahers , Philippe Sautet , Sigismund Teunis Alexander George Melissen , Kazuhiro Takanabe
Kaust Catalysis Center Symposium, Feb 2016, Tuwal, Saudi Arabia
Communication dans un congrès hal-02074842v1

Development of new semiconductors for water splitting and photovoltaic devices based on DFT computed properties.

Tangui Le Bahers , Philippe Sautet , Sigismund Teunis Alexander George Melissen , Kazuhiro Takanabe
ACS Spring Meeting 2016 - Energy and Fuels, Mar 2016, San Diego, United States
Communication dans un congrès hal-02074850v1

Investigation of electronic properties of photochromic sodalite by DFT/TD-DFT calculations.

Tangui Le Bahers , Curutchet Antton
Multi-Responsive Photochromes, Apr 2016, Nantes, France
Communication dans un congrès hal-02074847v1

Semiconductors used in photovoltaic and photocatalytic devices: insight from DFT based calculations

Tangui Le Bahers , Philippe Sautet , Sigismund Teunis Alexander George Melissen , Kazuhiro Takanabe
ACS Spring Meeting 2016 - Physical Chemistry, Mar 2016, San Diego, United States
Communication dans un congrès hal-02074848v1

Etudes par DFT de semiconducteurs utilisés dans le domaine de photovoltaïque et de la photocatalyse.

Tangui Le Bahers , Philippe Sautet , Kazuhiro Takanabe , Sigismund T.A.G. Melissen
Journée des Carburants Solaires 2016, May 2016, Strasbourg, France
Communication dans un congrès hal-02074843v1

Modelling photo-induced water splitting. A DFT perspective

Tangui Le Bahers , Philippe Sautet , Sigismund Teunis Alexander George Melissen , Kazuhiro Takanabe
CECAM Workshop - Charge Transfert Modelling in Chemistry, Apr 2015, Paris, France
Communication dans un congrès hal-02074851v1

Modelling materials and reactions for energy conversion and storage

Tangui Le Bahers , Moussab Harb , Kazuhiro Takanabe , Philippe Sautet
249th ACS National Meeting, Mar 2015, Denver, United States
Communication dans un congrès hal-02076130v1

Propriétés électroniques des composés PbX3CH3NH3 (X=Cl, Br, I) utilisés en photovoltaïque et photocatalyse. Une analyse fondée sur la DFT

Tangui Le Bahers , Philippe Sautet , Sigismund Teunis Alexander George Melissen
1ière journée des pérovskites hybrides, Mar 2015, Cachan, France
Communication dans un congrès hal-02074853v1

Kinetics of surface dissolution: A coupled thermodynamics-climatic approach for Titan and the Earth

T. Cornet , Daniel Cordier , T. Le Bahers , Olivier Bourgeois , Cyril Fleurant
European Geosciences Union General Assembly 2014, Apr 2014, Vienna, Austria
Communication dans un congrès hal-00959791v1

Efficacité des semiconducteurs utilisés en photovoltaïque et en photocatalyse Une analyse fondée sur la DFT

Tangui Le Bahers , Michel Rérat , Philippe Sautet
Rencontre des chimistes théoriciens francophones, Jul 2014, Paris, France
Communication dans un congrès hal-02074854v1

Karstification processes on Titan and on Earth: Denudation rates and timescales

T. Cornet , Daniel Cordier , T. Le Bahers , Olivier Bourgeois , Cyril Fleurant
European Planetary Science Congress 2014, Sep 2014, Cascais, Portugal
Communication dans un congrès hal-01061021v1

Ab Initio Optimization of Dye-Sensitized Solar Cells: From Individual Components to Interfaces.

Tangui Le Bahers , Philippe Sautet , Thierry Pauporté , Ilaria Ciofini , Michel Rérat
Les Rencontres Scienfitiques d'IFP Energies nouvelles, Mar 2014, Solaize, France
Communication dans un congrès hal-02074841v1

ZnO nanowire-based light-emitting diodes with tunable emission from near-UV to blue

Thierry Pauporte , Oleg Lupan , Bruno Viana , T. Le Bahers , Klaus Streubel
SPIE OPTO, 2013, San Francisco, France. ⟨10.1117/12.2003906⟩
Communication dans un congrès hal-01899201v1

Toward blue emission in ZnO based LED

Bruno Viana , Klaus Streubel , Heonsu Jeon , Thierry Pauporte , Oleg Lupan
SPIE OPTO, 2012, San Francisco, Cuba. ⟨10.1117/12.909871⟩
Communication dans un congrès hal-01899247v1

Modeling the Photochromism of Sulphur-Doped Sodalites using DFT, TDDFT and SAC-CI methods.

Tangui Le Bahers , Curutchet Antton
EMRS, Mar 2018, Strasbourg, France
Poster de conférence hal-02073533v1

Research activities on solar fuels in the laboratoy of Chemistry of ENS Lyon – Group of Theoretical Chemistry

Tangui Le Bahers , Curutchet Antton , Stephan N. Steinmann , Ivan Rivalta , Pauline Colinet
Journée des Carburants Solaires 2017, May 2017, Autran, France
Poster de conférence hal-02073958v1

DFT investigation of tenebrescent natural minerals

Curutchet Antton , Tangui Le Bahers
Workshop on Charge Trapping Defects in Semiconductors and Insulators, Mar 2017, York, United Kingdom
Poster de conférence hal-02076195v1

A combined experimental and theoretical study of the photophysical performance of SrTaO2N thin films

Ahmed Ziani , Claire Le Paven , Laurent Le Gendre , Florent Marlec , Ratiba Benzerga
9th International Symposium on Nitrides and Related Materials (ISNT2017), Aug 2017, Sapporo, Japan
Poster de conférence hal-01588053v1

Multiscale simulations of photocatalytic water splitting

Angel T. Garcia-Esparza , Tangui Le Bahers , Philippe Sautet , Kazuhiro Takanabe
13th International Conference Materials Chemistry (MC13), Jul 2017, Liverpool, United Kingdom
Poster de conférence hal-02074863v1

Etude par DFT de la ténébrescence dans les composés photochromiques minéraux

Curutchet Antton , Tangui Le Bahers
Rencontre des chimistes théoriciens francophones, Jun 2016, Lyon, France
Poster de conférence hal-02074846v1

On density based indexes developed to understand charge transfer transitions

Tangui Le Bahers , Ivan Rivalta , Ilaria Ciofini , Carlo Adamo
International Conference on Density Functional Theory and its Applications, Sep 2013, Durham, United Kingdom
Poster de conférence hal-02074855v1
Image document

Photo-Induced Phenomena from the Quantum Chemist Point of View

Tangui Le Bahers
Theoretical and/or physical chemistry. Université Claude Bernard Lyon 1, 2018
HDR tel-02073756v1