Tangui Le Bahers

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Publications

Heavy-atom-free π-twisted photosensitizers for fluorescence bioimaging and photodynamic therapy

Darío Puchán Sánchez , Korentin Morice , Monika Mutovska , Lhoussain Khrouz , Pierre Josse et al.
Journal of materials chemistry‎ B, 2024, 12 (33), pp.8107-8121. ⟨10.1039/d4tb01014k⟩
Article dans une revue hal-04888712 v1
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Driving Triplet State Population in Benzothioxanthene Imide Dyes: Let's twist!

Darío Puchán Sánchez , Pierre Josse , Nathan Plassais , Geonwoo Park , Yeasin Khan et al.
Chemistry - A European Journal, 2024, 30, ⟨10.1002/chem.202400191⟩
Article dans une revue hal-04702114 v1

A Photoinduced Annulation Strategy Towards a Novel Polycyclic Heteroaromatic Chromophore: Scope, Mechanism, Properties and Applications.

Marine Labro , Audrey Pollien , Maëlle Mosser , Delphine Pitrat , Jean-Christophe Mulatier et al.
ChemPhotoChem, 2024, ⟨10.1002/cptc.202400199⟩
Article dans une revue hal-04774204 v1
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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, 2024, 45 (12), pp.834-842. ⟨10.1002/jcc.27288⟩
Article dans une revue hal-04500816 v1
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Electrocatalytic Reduction Mechanisms of CO$_2$ on MoS$_2$ Edges Using Grand-Canonical DFT : From CO$_2$ Adsorption to HCOOH or CO

Muhammad Akif Ramzan , Rémi Favre , Stephan N. Steinmann , Tangui Le Bahers , Pascal Raybaud
Journal of Physical Chemistry C, 2024, 128 (24), pp.10025-10034. ⟨10.1021/acs.jpcc.4c03266⟩
Article dans une revue hal-04704301 v1

Imidazo[1,2-<i>a</i>]pyridine and Imidazo[1,5-<i>a</i>]pyridine: Electron Donor Groups in the Design of D–π–A Dyes

Léa Valla , Delphine Pitrat , Jean-Christophe Mulatier , Tangui Le Bahers , Erwann Jeanneau et al.
Journal of Organic Chemistry, 2024, 89 (12), pp.8407 - 8419. ⟨10.1021/acs.joc.4c00232⟩
Article dans une revue hal-04673652 v1
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A new G-quadruplex-specific photosensitizer inducing genome instability in cancer cells by triggering oxidative DNA damage and impeding replication fork progression

Marco Deiana , José María Andrés Castán , Pierre Josse , Abraha Kahsay , Darío Puchán Sánchez et al.
Nucleic Acids Research, 2023, 51 (12), pp.6264-6285. ⟨10.1093/nar/gkad365⟩
Article dans une revue hal-04247125 v1

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-04279589 v1
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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
Journal of Materials Chemistry C, 2023, 11 (9), pp.3360-3374. ⟨10.1039/D3TC00116D⟩
Article dans une revue hal-04281951 v1

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

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

Highly Tuneable Photochromic Sodalites for Dosimetry, Security Marking and Imaging

Hannah Charlotte Byron , Claudia Swain , Pyry Paturi , Pauline Colinet , Raphaël Rullan et al.
Advanced Functional Materials, 2023, 33 (42), pp.6264-6285. ⟨10.1002/adfm.202303398⟩
Article dans une revue hal-04281956 v1
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Sensitive 1,1-dicyanovinyl push-pull dye for primary amine sensing in solution by fluorescence

Lulu Bu , Maxime Rémond , Pauline Colinet , Erwann Jeanneau , Tangui Le Bahers et al.
Dyes and Pigments, 2022, 202, pp.110258. ⟨10.1016/j.dyepig.2022.110258⟩
Article dans une revue hal-03795976 v1

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

Reusable radiochromic hackmanite with gamma exposure memory

Sami Vuori , Pauline Colinet , Juha-Pekka Lehtiö , Arnaud Lemiere , Isabella Norrbo et al.
Materials Horizons, 2022, ⟨10.1039/D2MH00593J⟩
Article dans une revue hal-03821163 v1
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Tailoring the optoelectronic properties and dielectric profiles of few-layer S-doped MoO3 and O-doped MoS2 nanosheets: a first-principles study

Masoud Shahrokhi , Tangui Le Bahers , Pascal Raybaud
Physical Chemistry Chemical Physics, 2022, 24 (41), pp.25440 - 25451. ⟨10.1039/d2cp03410g⟩
Article dans une revue hal-03868240 v1
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Site-selected thionated benzothioxanthene chromophores as heavy-atom-free small-molecule photosensitizers for photodynamic therapy

Marco Deiana , Pierre Josse , Clément Dalinot , Artem Osmolovskyi , Pablo Simón Marqués et al.
Communications Chemistry, 2022, 5 (1), pp.142. ⟨10.1038/s42004-022-00752-x⟩
Article dans une revue hal-03945771 v1
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Electronic Structures of the MoS2/TiO2 (anatase) Heterojunction: Influence of Physical and Chemical Modifications at the 2D-or 1D Interfaces

Rémi Favre , Pascal Raybaud , Tangui Le Bahers
Physical Chemistry Chemical Physics, 2022, 24 (4), pp.2646-2655. ⟨10.1039/D1CP05151B⟩
Article dans une revue hal-03586087 v2
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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 et al.
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-03821181 v1
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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 et al.
Angewandte Chemie International Edition, 2021, 60 (5), pp.2446-2454. ⟨10.1002/anie.202011770⟩
Article dans une revue hal-03434235 v1
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What does graphitic carbon nitride really look like?

Sigismund Melissen , Tangui Le Bahers , Philippe Sautet , Stephan N. Steinmann
Physical Chemistry Chemical Physics, 2021, 23 (4), pp.2853-2859. ⟨10.1039/D0CP06063A⟩
Article dans une revue hal-03175977 v1
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Spin-orbital coupling and slow phonon effects enabled persistent photoluminescence in organic crystal under isomer doping

Yixuan Dou , Catherine Demangeat , Miaosheng Wang , Hengxing Xu , Bogdan Dryzhakov et al.
Nature Communications, 2021, 12, pp.3485. ⟨10.1038/s41467-021-23791-9⟩
Article dans une revue hal-03258720 v1
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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 et al.
Dyes and Pigments, 2021, 193 (1), pp.109485. ⟨10.1016/j.dyepig.2021.109485⟩
Article dans une revue hal-03821202 v1
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Light-induced in situ chemical activation of a fluorescent probe for monitoring intracellular G-quadruplex structures

Marco Deiana , Maëlle Mosser , Tangui Le Bahers , Elise Dumont , Marta Dudek et al.
Nanoscale, 2021, 13, pp.13795 - 13808. ⟨10.1039/d1nr02855c⟩
Article dans une revue hal-03590673 v1
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Investigation of the K 4 [Fe(CN) 6 ] mediated mono-and bispalladium-catalyzed cyanation of the benzothioxanthene core

Pablo Simón Marqués , José María Andrés Castán , Laura Abad Galan , Magali Allain , Olivier Maury et al.
Journal of Organic Chemistry, 2021, 86 (8), pp.5901-5907. ⟨10.1021/acs.joc.1c00318⟩
Article dans une revue hal-03389384 v1

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

Sami Vuori , Pauline Colinet , Isabella Norrbo , Ralph Steininger , Timo Saarinen et al.
Advanced Optical Materials, 2021, 9 (20), pp.2100762. ⟨10.1002/adom.202100762⟩
Article dans une revue hal-03821209 v1
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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-03353918 v1
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Tuning the excited state properties of [2.2]paracyclophane-based antennas to ensure efficient sensitization of lanthanide ions or singlet oxygen generation

Shiqi Wu , Laura Abad Galán , Margaux Roux , François Riobé , Boris Le Guennic et al.
Inorganic Chemistry, 2021, 60 (60), pp.21. ⟨10.1021/acs.inorgchem.1c01986⟩
Article dans une revue hal-03407500 v1
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Exploring the Concept of Dimerization-Induced Inter System Crossing: at the Origins of Spin-Orbit Coupling Selection Rules

Laura Abad Galán , José M Andrés Castán , Clément Dalinot , Pablo Simón Marqués , Joachim Galiana et al.
Journal of Physical Chemistry B, 2021, 125 (30), pp.8572-8580. ⟨10.1021/acs.jpcb.1c05082⟩
Article dans une revue hal-03407511 v1
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2D Host-Guest Supramolecular Chemistry for on-Monolayer Graphene Emitting Platform

Byeonggwan Kim , Cheolhyun Cho , Imad Arfaoui , Céline Paris , Christophe Petit et al.
Materials Horizons, 2020, 7 (10), pp.2741-2748. ⟨10.1039/D0MH00950D⟩
Article dans une revue hal-02975330 v1

Hackmanite—The Natural Glow-in-the-Dark Material

Cecilia Agamah , Sami Vuori , Pauline Colinet , Isabella Norrbo , José Miranda de Carvalho et al.
Chemistry of Materials, 2020, 32 (20), pp.8895-8905. ⟨10.1021/acs.chemmater.0c02554⟩
Article dans une revue hal-03821217 v1
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Two-Photon Absorbing AIEgens: Influence of Stereoconfiguration on Their Crystallinity and Spectroscopic Properties and Applications in Bioimaging

Jean Rouillon , Jan Blahut , Marion Jean , Muriel Albalat , Nicolas Vanthuyne et al.
ACS Applied Materials & Interfaces, 2020, ⟨10.1021/acsami.0c15810⟩
Article dans une revue hal-03044490 v1
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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 et al.
Physical Chemistry Chemical Physics, 2020, 22, pp.12373-12381. ⟨10.1039/D0CP01072C⟩
Article dans une revue hal-02888752 v1
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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-03110777 v1
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Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

Antton Curutchet , Pauline Colinet , Carine Michel , Stephan N. Steinmann , Tangui Le Bahers
Physical Chemistry Chemical Physics, 2020, 22 (13), pp.7031-7038. ⟨10.1039/D0CP00281J⟩
Article dans une revue hal-02519600 v1

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-03821222 v1
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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 et al.
Journal of Catalysis, 2019, 376, pp.180-190. ⟨10.1016/j.jcat.2019.06.045⟩
Article dans une revue hal-02391465 v1
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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-02099423 v1

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-02099424 v1

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

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-02073524 v1

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-01848930 v1

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

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-01889562 v1

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

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 et al.
Materials Horizons, 2018, 5 (3), pp.569 - 576. ⟨10.1039/C8MH00308D⟩
Article dans une revue hal-01889515 v1

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

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

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-01531570 v1

Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties

Amal Baqais , Antton Curutchet , Ahmed Ziani , Hassan Ait Ahsaine , Philippe Sautet et al.
Chemistry of Materials, 2017, 29 (20), pp.8679 - 8689. ⟨10.1021/acs.chemmater.7b02664⟩
Article dans une revue hal-01889549 v1

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-01889554 v1
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Photophysical Properties of SrTaO<sub>2</sub>N 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 et al.
Chemistry of Materials, 2017, 29 (9), pp.3989-3998. ⟨10.1021/acs.chemmater.7b00414⟩
Article dans une revue hal-01532173 v1

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 et al.
ACS Applied Materials & Interfaces, 2016, 8 (27), pp.17047 - 17059. ⟨10.1021/acsami.6b02936⟩
Article dans une revue hal-01378703 v1

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

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-01282448 v1

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-01531569 v1
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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 et al.
RSC Advances, 2016, 6 (94), pp.91529-91540. ⟨10.1039/C6RA14152H⟩
Article dans une revue hal-02384160 v1

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-01531568 v1

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 et al.
RSC Advances, 2016, 6, pp.91529-91540. ⟨10.1039/C6RA14152H⟩
Article dans une revue hal-01531562 v1

Unveiling nickelocene bonding to a noble metal surface

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

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

Structure of Titan's Evaporites

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

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-01234581 v1

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-01121463 v1

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 et al.
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-01121466 v1
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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 et al.
Journal of Geophysical Research. Planets, 2015, 120 (6), pp.1044-1074. ⟨10.1002/2014JE004738⟩
Article dans une revue hal-01149012 v1

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-01241527 v1

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-01234586 v1

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

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

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 et al.
Chemistry of Materials, 2015, 27 (24), pp.8237-8247. ⟨10.1021/acs.chemmater.5b02974⟩
Article dans une revue hal-01282423 v1

Assembly of Ferrocene Molecules on Metal Surfaces Revisited

Maider Ormaza , Paula Abufager , Nicolas Bachellier , Roberto Robles , Martin Verot et al.
Journal of Physical Chemistry Letters, 2015, 6 (3), pp.395. ⟨10.1021/jz5026118⟩
Article dans une revue hal-01121496 v1

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-01121458 v1

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-01121460 v1

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-01121461 v1

Modeling Dye-Sensitized Solar Cells: From Theory to Experiment

T. Le Bahers , Thierry Pauporté , Philippe P. Lainé , Frédéric Labat , Carlo Adamo et al.
Journal of Physical Chemistry Letters, 2013, 4 (6), pp.1044-1050. ⟨10.1021/jz400046p⟩
Article dans une revue hal-01121457 v1

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-01899241 v1

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-01899209 v1

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-01899234 v1

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 istex hal-01899205 v1

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-02142689 v1

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 istex hal-01899235 v1

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-01899227 v1

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-01899238 v1

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-01899368 v1

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-01899225 v1

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 istex hal-01121456 v1

Electrodeposited Nanoporous versus Nanoparticulate ZnO Films of Similar Roughness for Dye-Sensitized Solar Cell Applications

V.M. Guerin , C. Magne , Th. Pauporté , T. Le Bahers , J. Rathousky
ACS Applied Materials & Interfaces, 2010, 2 (12), pp.3677 - 3685. ⟨10.1021/am1008248⟩
Article dans une revue hal-01899219 v1

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-01899213 v1

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 et al.
Journal of Molecular Structure: THEOCHEM, 2010, 954 (1-3), pp.45 - 51. ⟨10.1016/j.theochem.2010.01.031⟩
Article dans une revue istex hal-01899220 v1

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 istex hal-01899211 v1

Tenebrescent minerals by in silico modelling.

Pauline Colinet , Tangui Le Bahers
Journée DCP 2024, Feb 2024, Paris, France
Communication dans un congrès hal-04738450 v1

Developping methods to model excited states in condensed phase

Raphaël Rullan , Tangui Le Bahers , Stephan N. Steinmann
Journée 2024 du pôle Sud-Est de Thémosia, Jul 2024, Villeurbanne, France
Communication dans un congrès hal-04737733 v1

In search of elusive species: the paramagnetic pimers of viologens

Geoffrey Groslambert , Vivien Andrieux , Tangui Le Bahers , Lhoussain Khrouz , Floris Chevallier et al.
Supr@Paris, May 2024, Paris, France
Communication dans un congrès hal-04757504 v1

Enseignement de la chimie théorique sur la place lyonnaise

Tangui Le Bahers
Journées prospectives Formation-Thémosia, Nov 2023, Pau, France
Communication dans un congrès hal-04728391 v1

The Understanding of the Photocatalytic Water splitting from Quantum Chemistry

Tangui Le Bahers
8th International Conference on Semiconductor Photochemistry, Sep 2023, Strasbourg, France
Communication dans un congrès hal-04731868 v1

Theoretical Modelling of Semiconductors

Tangui Le Bahers
Thematic school for PhDs & Young Researchers - SP8, Sep 2023, Strasbourg, France
Communication dans un congrès hal-04731874 v1

DFT investigations of the MoS2 properties as photocatalyst for CO2 reduction

Rémi Favre , Tangui Le Bahers , Pascal Raybaud
ACS Spring meeting 2022, Mar 2022, San Diego, United States
Communication dans un congrès hal-04737589 v1

From Natural to Artificial: the Photochromism in Aluminosilicate Minerals

Tangui Le Bahers
ACS Spring Meetin 2022, Mar 2022, San Diego, United States
Communication dans un congrès hal-04731894 v1

Structurally Induced Spin Orbit Coupling for a Controlled InterSystem Crossing.

Tangui Le Bahers
ACS Sprint Meetin 2022, Mar 2022, San Diego, United States
Communication dans un congrès hal-04731896 v1

Optimization and Understanding of Photoelectrocatalysis: What we can ask from DFT

Tangui Le Bahers
ACS Spring Meeting 2022, Mar 2022, San Diego, United States
Communication dans un congrès hal-04731891 v1

In silico modelling of photochromic minerals through DFT and TD‐DFT calculations.

Pauline Colinet , Tangui Le Bahers
Webinaire du Réseaux Français de Chimie Théorique, Jun 2021, Nantes, France
Communication dans un congrès hal-04738442 v1

Electronic Structures of the MoS2/TiO2 (anatase) Heterojunction: Influence of Physical and Chemical Modifications at the 2D- or 1D- Interfaces

Rémi Favre , Tangui Le Bahers , Pascal Raybaud
Journées Nationales des Carburants Solaires, Sep 2021, Saint Jacut De La Mer, France
Communication dans un congrès hal-04737581 v1

The Understanding of the Photocatalytic Water splitting from Quantum Chemistry

Tangui Le Bahers
French-Chinese Conference on Green Chemistry, Oct 2021, Lyon, France
Communication dans un congrès hal-04731882 v1

Simulation of Absorption and Fluorescence Spectra of Coloured Centers in Photochromic Sodalites from TD‐DFT Calculations.

Pauline Colinet , Tangui Le Bahers
JTMS 2019 : Journées « Théorie, Modélisation et Simulation, Jun 2019, Paris, France
Communication dans un congrès hal-04737988 v1

Understanding the Photochemic Mechanism of Sulfur‐Doped Sodalites from TD‐DFT and post‐HF Calculations.

Pauline Colinet , Tangui Le Bahers
18th International Conference on Density‐Functional Theory and its Applications, Jul 2019, Alicante (SPAIN), Spain
Communication dans un congrès hal-04738433 v1

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-02357972 v1

On the Understanding of the Photochemic Mechanism of Sulfur‐Doped Sodalites from TD‐DFT and post‐HF Calculations.

Pauline Colinet , Tangui Le Bahers
5th International Workshops on Nano and Bio‐Photonics, Sep 2019, Saint Nectaire, France
Communication dans un congrès hal-04738088 v1

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

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

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-02074836 v1

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-02074864 v1

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 et al.
International Conference on Advanced Materials and Processes for Environment, Energy and Health, Oct 2018, Montréal, Canada
Communication dans un congrès hal-02074839 v1

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-02074845 v1

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-02145451 v1

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-02074834 v1

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-02074857 v1

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-02077762 v1

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-02074858 v1

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-02074837 v1

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-02074842 v1

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-02074850 v1

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-02074843 v1

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-02074847 v1

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-02074848 v1

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-02074851 v1

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-02076130 v1

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-02074853 v1

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-02074854 v1

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 et al.
European Geosciences Union General Assembly 2014, Apr 2014, Vienna, Austria
Communication dans un congrès hal-00959791 v1

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

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

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

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

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 et al.
SPIE OPTO, 2013, San Francisco, France. ⟨10.1117/12.2003906⟩
Communication dans un congrès hal-01899201 v1

Toward blue emission in ZnO based LED

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

In silico design of organic molecules for triplet excited states manipulation

Tangui Le Bahers , Cyrille Monnereau , Clément Cabanetos
Density Functional Theory and its applications, Aug 2024, Paris, France
Poster de conférence hal-04728365 v1

In search of elusive species: the paramagnetic pimers of viologens

Geoffrey Groslambert , Vivien Andrieux , Tangui Le Bahers , Lhoussain Khrouz , Floris Chevallier et al.
Supr@Paris, May 2024, Paris, France
Poster de conférence hal-04759574 v1

Modelling spectroscopic properties of natural photochromic materials with TD‐DFT : From F‐centers absorption to charge transfer transitions

Pauline Colinet , Tangui Le Bahers
Virtual Winter School on Computational Chemistry, Feb 2021, Lyon, France
Poster de conférence hal-04738462 v1

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-02073533 v1

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-02073958 v1

A combined experimental and theoretical study of the photophysical performance of SrTaO<sub>2</sub>N thin films

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

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-02076195 v1

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-02074863 v1

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-02074846 v1

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-02074855 v1
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-02073756 v1