Tangui Le Bahers

Identifiants chercheurs

IdHAL :

tangui-le-bahers

ORCID :

0000-0003-2166-081X

IdRef :

15818078X

Présentation

Publications

Article dans une revue (95)

Hydrogen bond driven supramolecular assemblies during hybrid mesoporous silica films structuration Jakub Kusz,Cédric Boissiere,Tangui Le Bahers,Jean-Christophe Mulatier,Delphine Pitratet al. Nanoscale, 2026, 18 (5), pp.2597-2612. ⟨10.1039/d5nr04251h⟩ Article dans une revue hal-05484242v1
Photochromic Sodalites: From Natural Minerals to Advanced Applied Materials Tangui Le Bahers,Mika Lastusaari,Mark Weller,Henrik Friis,Ludo van Goethem Accounts of Chemical Research, 2025, 58 (3), pp.330-341. ⟨10.1021/acs.accounts.4c00624⟩ Article dans une revue hal-05392519v1
π-Expansion as gateway to viologen-based pimers Geoffrey Groslambert,Vivien Andrieux,Malo Duquesnoy,Raphaël Rullan,Lhoussain Khrouzet al. Chemical Science, 2025, 16 (21), pp.9320-9325. ⟨10.1039/D5SC01361E⟩ Article dans une revue hal-05208123v1
Stereoselective synthesis of heterocyclic tetraphenylethylene analogues with configuration-dependent solid-state luminescence Mathilde Seinfeld,Jean Rouillon,Raphael Rullan,Erwann Jeanneau,Stephan N. Steinmannet al. Chemical Science, 2025, 16 (23), pp.10523-10531. ⟨10.1039/D4SC08333D⟩ Article dans une revue hal-05208127v1
Exploring the Azabenzannulation of Benzothioxanthene Imide Arthur H. G. David,Dario Puchan Sanchez,Ahmad Ahmad Kassem,Maxime Roger,Magali Allainet al. Journal of Organic Chemistry, 2025, 90 (41), pp.14479-14486. ⟨10.1021/acs.joc.5c01303⟩ Article dans une revue hal-05305881v1
Assessing Nonperiodic and Periodic TD-DFT: The Case of Photochromism in Aluminosilicates Raphael Rullan,Stephan N. Steinmann,Tangui Le Bahers Journal of Physical Chemistry C, 2025, 129 (28), pp.13051-13063. ⟨10.1021/acs.jpcc.5c02605⟩ Article dans une revue hal-05349720v1
Investigating the Supramolecular Assemblies under the Confinement in Hybrid Mesoporous Silica Films Jakub Kusz,Cédric Boissiere,Michel Wong Chi Man,Tangui Le Bahers,Clément Sanchezet al. Small Science, 2025, 5 (11), ⟨10.1002/smsc.202500369⟩ Article dans une revue hal-05390214v1
Driving Triplet State Population in Benzothioxanthene Imide Dyes: Let's twist! Darío Puchán Sánchez,Pierre Josse,Nathan Plassais,Geonwoo Park,Yeasin Khanet al. Chemistry - A European Journal, 2024, 30, ⟨10.1002/chem.202400191⟩ Article dans une revue hal-04702114v1
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 Mulatieret al. ChemPhotoChem, 2024, ⟨10.1002/cptc.202400199⟩ Article dans une revue hal-04774204v1
Heavy-atom-free π-twisted photosensitizers for fluorescence bioimaging and photodynamic therapy Darío Puchán Sánchez,Korentin Morice,Monika Mutovska,Lhoussain Khrouz,Pierre Josseet al. Journal of materials chemistry‎ B, 2024, 12 (33), pp.8107-8121. ⟨10.1039/d4tb01014k⟩ Article dans une revue hal-04888712v1
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-04500816v1
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-04704301v1
Imidazo[1,2-&lt;i&gt;a&lt;/i&gt;]pyridine and Imidazo[1,5-&lt;i&gt;a&lt;/i&gt;]pyridine: Electron Donor Groups in the Design of D–π–A Dyes Léa Valla,Delphine Pitrat,Jean-Christophe Mulatier,Tangui Le Bahers,Erwann Jeanneauet al. Journal of Organic Chemistry, 2024, 89 (12), pp.8407 - 8419. ⟨10.1021/acs.joc.4c00232⟩ Article dans une revue hal-04673652v1
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 Sánchezet al. Nucleic Acids Research, 2023, 51 (12), pp.6264-6285. ⟨10.1093/nar/gkad365⟩ Article dans une revue hal-04247125v1
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 Allainet al. ChemistryEurope, 2023, 2 (1), pp.6264-6285. ⟨10.1002/ceur.202300071⟩ Article dans une revue hal-04500800v1
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
Highly Tuneable Photochromic Sodalites for Dosimetry, Security Marking and Imaging Hannah Charlotte Byron,Claudia Swain,Pyry Paturi,Pauline Colinet,Raphaël Rullanet al. Advanced Functional Materials, 2023, 33 (42), pp.6264-6285. ⟨10.1002/adfm.202303398⟩ Article dans une revue hal-04281956v1
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 Baherset al. Dyes and Pigments, 2022, 202, pp.110258. ⟨10.1016/j.dyepig.2022.110258⟩ Article dans une revue hal-03795976v1
Reusable radiochromic hackmanite with gamma exposure memory Sami Vuori,Pauline Colinet,Juha-Pekka Lehtiö,Arnaud Lemiere,Isabella Norrboet al. Materials Horizons, 2022, ⟨10.1039/D2MH00593J⟩ Article dans une revue hal-03821163v1
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-03868240v1
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 Marquéset al. Materials Chemistry Frontiers, 2022, 6 (14), pp.1912-1919. ⟨10.1039/D2QM00299J⟩ Article dans une revue hal-03821177v1
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-03586087v2
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 Marquéset al. Communications Chemistry, 2022, 5 (1), pp.142. ⟨10.1038/s42004-022-00752-x⟩ Article dans une revue hal-03945771v1
The structural origin of the efficient photochromism in natural minerals Pauline Colinet,Hannah Byron,Sami Vuori,Juha-Pekka Lehtiö,Pekka Laukkanenet 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-03821181v1
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 Andraudet al. Angewandte Chemie International Edition, 2021, 60 (5), pp.2446-2454. ⟨10.1002/anie.202011770⟩ Article dans une revue hal-03434235v1
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-03175977v1
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 Mauryet al. Journal of Organic Chemistry, 2021, 86 (8), pp.5901-5907. ⟨10.1021/acs.joc.1c00318⟩ Article dans une revue hal-03389384v1
Detection of X‐Ray Doses with Color‐Changing Hackmanites: Mechanism and Application Sami Vuori,Pauline Colinet,Isabella Norrbo,Ralph Steininger,Timo Saarinenet al. Advanced Optical Materials, 2021, 9 (20), pp.2100762. ⟨10.1002/adom.202100762⟩ Article dans une revue hal-03821209v1
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
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 Dudeket al. Nanoscale, 2021, 13, pp.13795 - 13808. ⟨10.1039/d1nr02855c⟩ Article dans une revue hal-03590673v1
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 Dryzhakovet al. Nature Communications, 2021, 12, pp.3485. ⟨10.1038/s41467-021-23791-9⟩ Article dans une revue hal-03258720v1
Phosphine-based push-pull AIE fluorophores: Synthesis, photophysical properties, and TD-DFT studies Maxime Rémond,Pauline Colinet,Erwan Jeanneau,Tangui Le Bahers,Chantal Andraudet al. Dyes and Pigments, 2021, 193 (1), pp.109485. ⟨10.1016/j.dyepig.2021.109485⟩ Article dans une revue hal-03821202v1
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 Guennicet al. Inorganic Chemistry, 2021, 60 (60), pp.21. ⟨10.1021/acs.inorgchem.1c01986⟩ Article dans une revue hal-03407500v1
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 Galianaet al. Journal of Physical Chemistry B, 2021, 125 (30), pp.8572-8580. ⟨10.1021/acs.jpcb.1c05082⟩ Article dans une revue hal-03407511v1
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 Vanthuyneet al. ACS Applied Materials & Interfaces, 2020, ⟨10.1021/acsami.0c15810⟩ Article dans une revue hal-03044490v1
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 Blanchardet al. Physical Chemistry Chemical Physics, 2020, 22, pp.12373-12381. ⟨10.1039/D0CP01072C⟩ Article dans une revue hal-02888752v1
2D Host-Guest Supramolecular Chemistry for on-Monolayer Graphene Emitting Platform Byeonggwan Kim,Cheolhyun Cho,Imad Arfaoui,Céline Paris,Christophe Petitet al. Materials Horizons, 2020, 7 (10), pp.2741-2748. ⟨10.1039/D0MH00950D⟩ Article dans une revue hal-02975330v1
Hackmanite—The Natural Glow-in-the-Dark Material Cecilia Agamah,Sami Vuori,Pauline Colinet,Isabella Norrbo,José Miranda de Carvalhoet al. Chemistry of Materials, 2020, 32 (20), pp.8895-8905. ⟨10.1021/acs.chemmater.0c02554⟩ Article dans une revue hal-03821217v1
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
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
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-02519600v1
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
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
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-Tapiaet al. Journal of Catalysis, 2019, 376, pp.180-190. ⟨10.1016/j.jcat.2019.06.045⟩ Article dans une revue hal-02391465v1
A “Multi‐Heavy‐Atom” Approach Toward Biphotonic Photosensitizers With Improved Singlet Oxygen Generation Properties Margaux Galland,Tangui Le Bahers,Akos Banyasz,Noëlle Lascoux,Alain Duperrayet al. Chemistry - A European Journal, 2019, 25 (38), pp.9026-9034. ⟨10.1002/chem.201901047⟩ Article dans une revue hal-02142985v1
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
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
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 Baherset al. Sustainable Energy & Fuels, 2018, 2 (9), pp.2044 - 2052. ⟨10.1039/C8SE00272J⟩ Article dans une revue hal-01889519v1
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. Pitratet al. Physical Chemistry Chemical Physics, 2018, 20 (5), pp.3768 - 3783. ⟨10.1039/C7CP06535C⟩ 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 Laukkanenet al. Materials Horizons, 2018, 5 (3), pp.569 - 576. ⟨10.1039/C8MH00308D⟩ Article dans une revue hal-01889515v1
Shining Light on Carbon Nitrides: Leveraging Temperature To Understand Optical Gap Variations Xiaobo Li,Sigismund Melissen,Tangui Le Bahers,Philippe Sautet,Anthony Masterset al. Chemistry of Materials, 2018, 30 (13), pp.4253 - 4262. ⟨10.1021/acs.chemmater.8b00740⟩ Article dans une revue hal-01889570v1
Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties Amal Baqais,Antton Curutchet,Ahmed Ziani,Hassan Ait Ahsaine,Philippe Sautetet al. Chemistry of Materials, 2017, 29 (20), pp.8679 - 8689. ⟨10.1021/acs.chemmater.7b02664⟩ Article dans une revue hal-01889549v1
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
Photophysical Properties of SrTaO&lt;sub&gt;2&lt;/sub&gt;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 Benzergaet al. 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
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. Leunget al. ACS Applied Materials & Interfaces, 2016, 8 (27), pp.17047 - 17059. ⟨10.1021/acsami.6b02936⟩ Article dans une revue hal-01378703v1
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 TiO 2 nanotube based dye-sensitized solar cells I. Gonzalez-Valls,A. Mirloup,T. Le Bahers,N. Keller,Thomas Cottineauet al. RSC Advances, 2016, 6 (94), pp.91529-91540. ⟨10.1039/C6RA14152H⟩ Article dans une revue hal-02384160v1
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
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 Baherset al. Journal of Physical Chemistry C, 2016, 120 (43), pp.24521 - 24532. ⟨10.1021/acs.jpcc.6b05794⟩ 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 Marrotet al. Inorganic Chemistry, 2016, 55, pp.9586-9595. ⟨10.1021/acs.inorgchem.6b01253⟩ Article dans une revue hal-01407814v1
Unveiling nickelocene bonding to a noble metal surface Nicolas Bachellier,Maider Ormaza,Faraggi Marisa,Benjamin Verlhac,Martin Vérotet 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-01531559v1
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
Structure of Titan's Evaporites Daniel Cordier,Thomas Cornet,J.W. Barnes,S.M. Mackenzie,Tangui Le Baherset al. Icarus, 2016, 270, pp.41-56. ⟨10.1016/j.icarus.2015.12.034⟩ 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-Chikhet al. ACS Catalysis, 2016, 6 (7), pp.4117-4126. ⟨10.1021/acscatal.6b00508⟩ Article dans une revue hal-01531511v1
Dissolution on Titan and on Earth: Towards the age of Titan's landscapes Thomas Cornet,Daniel Cordier,T. Le Bahers,Olivier Bourgeois,Cyril Fleurantet al. Journal of Geophysical Research. Planets, 2015, 120 (6), pp.1044-1074. ⟨10.1002/2014JE004738⟩ Article dans une revue hal-01149012v1
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 Seufertet 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 istex 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
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
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
Exploring excited states using Time Dependent Density Functional Theory and density-based indexes Carlo Adamo,T. Le Bahers,Marika Savarese,Liam Wilbraham,Gregorio Garcíaet al. Coordination Chemistry Reviews, 2015, 304-305, ⟨10.1016/j.ccr.2015.03.027⟩ Article dans une revue istex hal-01234580v1
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 Bassetet al. Chemistry of Materials, 2015, 27 (24), pp.8237-8247. ⟨10.1021/acs.chemmater.5b02974⟩ Article dans une revue hal-01282423v1
Assembly of Ferrocene Molecules on Metal Surfaces Revisited Maider Ormaza,Paula Abufager,Nicolas Bachellier,Roberto Robles,Martin Verotet al. Journal of Physical Chemistry Letters, 2015, 6 (3), pp.395. ⟨10.1021/jz5026118⟩ Article dans une revue hal-01121496v1
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
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 istex hal-01121461v1
Modeling Dye-Sensitized Solar Cells: From Theory to Experiment T. Le Bahers,Thierry Pauporté,Philippe P. Lainé,Frédéric Labat,Carlo Adamoet al. Journal of Physical Chemistry Letters, 2013, 4 (6), pp.1044-1050. ⟨10.1021/jz400046p⟩ Article dans une revue hal-01121457v1
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
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
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-01899205v1
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
Correction to &quot;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 (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
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-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
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
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
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-01121456v1
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-01899219v1
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. Tognettiet 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-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 istex hal-01899211v1

Communication dans un congrès (45)

Using grand-canonical DFT to investigate electrochemical reactions on semiconductor surfaces. Tangui Le Bahers,Stephan N. Steinmann,Pascal Raybaud,Curutchet Antton,Muhammad Akif Ramzanet al. 9ièmes journées nationales des carburants solaires, Jul 2025, Strasbourg, France Communication dans un congrès hal-05512151v1
Using grand-canonical DFT to investigate electrochemical reactions on semiconductor surfaces Tangui Le Bahers Journées nationales des carburants solaires, Jul 2025, Strasbourg, France Communication dans un congrès hal-05392530v1
Using grand-canonical DFT to investigate electrochemical reactions on semiconductor surfaces. Tangui Le Bahers World Association of Theoretical and Computational Chemists, Jun 2025, Oslo (Norway), France Communication dans un congrès hal-05392527v1
Tenebrescent minerals by in silico modelling. Pauline Colinet,Tangui Le Bahers Journée DCP 2024, Feb 2024, Paris, France Communication dans un congrès hal-04738450v1
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-04737733v1
In search of elusive species: the paramagnetic pimers of viologens Geoffrey Groslambert,Vivien Andrieux,Tangui Le Bahers,Lhoussain Khrouz,Floris Chevallieret al. Supr@Paris, May 2024, Paris, France Communication dans un congrès hal-04757504v1
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-04731868v1
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-04728391v1
Theoretical Modelling of Semiconductors Tangui Le Bahers Thematic school for PhDs & Young Researchers - SP8, Sep 2023, Strasbourg, France Communication dans un congrès hal-04731874v1
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-04731894v1
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-04737589v1
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-04731891v1
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-04731896v1
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-04731882v1
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-04737581v1
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-04738442v1
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-04737988v1
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-04738433v1
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-04738088v1
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
Understanding the Singlet-Triplet intersystem crossing from the quantum chemistry point of view. Tangui Le Bahers,Cyrille Monnereau,Olivier Maury,Chantal Andraud,Eunkyoung Kimet al. International Workshops on Nano and Bio Photonics, Sep 2019, Saint Nectaire, France Communication dans un congrès hal-02357973v1
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
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
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. Steinmannet al. 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
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
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
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
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, 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
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
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
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
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
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
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
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
Karstification processes on Titan and on Earth: Denudation rates and timescales T. Cornet,Daniel Cordier,T. Le Bahers,Olivier Bourgeois,Cyril Fleurantet al. European Planetary Science Congress 2014, Sep 2014, Cascais, Portugal Communication dans un congrès hal-01061021v1
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
Kinetics of surface dissolution: A coupled thermodynamics-climatic approach for Titan and the Earth T. Cornet,Daniel Cordier,T. Le Bahers,Olivier Bourgeois,Cyril Fleurantet al. European Geosciences Union General Assembly 2014, Apr 2014, Vienna, Austria Communication dans un congrès hal-00959791v1
Ab Initio Optimization of Dye-Sensitized Solar Cells: From Individual Components to Interfaces. Tangui Le Bahers,Philippe Sautet,Thierry Pauporté,Ilaria Ciofini,Michel Rératet al. 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 Streubelet al. 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 Lupanet al. SPIE OPTO, 2012, San Francisco, Cuba. ⟨10.1117/12.909871⟩ Communication dans un congrès hal-01899247v1

Poster de conférence (10)

In search of elusive species: the paramagnetic pimers of viologens Geoffrey Groslambert,Vivien Andrieux,Tangui Le Bahers,Lhoussain Khrouz,Floris Chevallieret al. Supr@Paris, May 2024, Paris, France Poster de conférence hal-04759574v1
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-04728365v1
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-04738462v1
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 SrTaO&lt;sub&gt;2&lt;/sub&gt;N thin films Ahmed Ziani,Claire Le Paven,Laurent Le Gendre,Florent Marlec,Ratiba Benzergaet al. 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

Thèse (1)

Optimisation des cellules solaires à colorants à base de ZnO par une approche combinée théorie/expérience T. Le Bahers Chimie analytique. Université Pierre et Marie Curie - Paris VI, 2011. Français. ⟨NNT : ⟩ Thèse pastel-00661405v1

HDR (1)

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