Tangui Le Bahers

151
Documents

Présentation

Publications

20
20
19
19
17
15
15
13
12
12
11
9
9
8
8
7
7
7
7
6
6
5
5
4
4
4
4
4
4
4
4
4
4
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
2
9
11
8
11
14
7
10
13
13
16
12
7
3
6
6
4
1
131
35
18
2
1
1
1
1

Publications

Deposit thumbnail

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
Deposit thumbnail

Investigating the Supramolecular Assemblies under the Confinement in Hybrid Mesoporous Silica Films

Jakub Kusz , Cédric Boissiere , Michel Wong Chi Man , Tangui Le Bahers , Clément Sanchez et al.

Small Science, 2025, 5 (11), ⟨10.1002/smsc.202500369⟩

Article dans une revue hal-05390214v1

Exploring the Azabenzannulation of Benzothioxanthene Imide

Arthur H. G. David , Dario Puchan Sanchez , Ahmad Ahmad Kassem , Maxime Roger , Magali Allain et al.

Journal of Organic Chemistry, 2025, 90 (41), pp.14479-14486. ⟨10.1021/acs.joc.5c01303⟩

Article dans une revue hal-05305881v1

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
Deposit thumbnail

π-Expansion as gateway to viologen-based pimers

Geoffrey Groslambert , Vivien Andrieux , Malo Duquesnoy , Raphaël Rullan , Lhoussain Khrouz et 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. Steinmann et al.

Chemical Science, 2025, 16 (23), pp.10523-10531. ⟨10.1039/D4SC08333D⟩

Article dans une revue hal-05208127v1
Deposit thumbnail

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-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 Mulatier et al.

ChemPhotoChem, 2024, ⟨10.1002/cptc.202400199⟩

Article dans une revue hal-04774204v1
Deposit thumbnail

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-04888712v1
Deposit thumbnail

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
Deposit thumbnail

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-<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-04673652v1
Deposit thumbnail

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-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
Deposit thumbnail

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
Deposit thumbnail

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-04500800v1

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-04281956v1

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-03821177v1

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-03821163v1
Deposit thumbnail

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
Deposit thumbnail

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
Deposit thumbnail

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-03945771v1
Deposit thumbnail

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-03821181v1
Deposit thumbnail

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-03795976v1
Deposit thumbnail

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-03389384v1
Deposit thumbnail

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-03821202v1
Deposit thumbnail

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-03258720v1
Deposit thumbnail

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-03590673v1

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-03821209v1
Deposit thumbnail

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
Deposit thumbnail

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-03407500v1
Deposit thumbnail

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-03407511v1
Deposit thumbnail

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
Deposit thumbnail

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-03434235v1
Deposit thumbnail

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-02975330v1

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-03821217v1
Deposit thumbnail

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-03044490v1
Deposit thumbnail

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-02888752v1
Deposit thumbnail

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
Deposit thumbnail

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

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

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-02142985v1

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
Deposit thumbnail

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-02391465v1
Deposit thumbnail

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

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-01889519v1

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 et 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 Laukkanen et 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 Masters et al.

Chemistry of Materials, 2018, 30 (13), pp.4253 - 4262. ⟨10.1021/acs.chemmater.8b00740⟩

Article dans une revue hal-01889570v1

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

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 et al.

Chemistry of Materials, 2017, 29 (20), pp.8679 - 8689. ⟨10.1021/acs.chemmater.7b02664⟩

Article dans une revue hal-01889549v1
Deposit thumbnail

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-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
Deposit thumbnail

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-01393396v1

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 et al.

Inorganic Chemistry, 2016, 55, pp.9586-9595. ⟨10.1021/acs.inorgchem.6b01253⟩

Article dans une revue hal-01407814v1

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
Deposit thumbnail

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-02384160v1

Unveiling nickelocene bonding to a noble metal surface

Nicolas Bachellier , Maider Ormaza , Faraggi Marisa , Benjamin Verlhac , 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-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 Bahers et 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-Chikh et al.

ACS Catalysis, 2016, 6 (7), pp.4117-4126. ⟨10.1021/acscatal.6b00508⟩

Article dans une revue hal-01531511v1

A Fluorescent Polymer Probe with High Selectivity toward Vascular Endothelial Cells for and beyond Noninvasive Two-Photon Intravital Imaging of Brain Vasculature

B. Mettra , F. Appaix , J. Olesiak-Banska , T. Le Bahers , A. Leung et al.

ACS Applied Materials & Interfaces, 2016, 8 (27), pp.17047 - 17059. ⟨10.1021/acsami.6b02936⟩

Article dans une revue hal-01378703v1

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

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 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
Deposit thumbnail

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-01149012v1

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 García et al.

Coordination Chemistry Reviews, 2015, 304-305, ⟨10.1016/j.ccr.2015.03.027⟩

Article dans une revue istex hal-01234580v1

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-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 et al.

Chemistry of Materials, 2015, 27 (24), pp.8237-8247. ⟨10.1021/acs.chemmater.5b02974⟩

Article dans une revue hal-01282423v1

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

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 et al.

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

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 "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

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

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. 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-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

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
Deposit thumbnail

Using grand-canonical DFT to investigate electrochemical reactions on semiconductor surfaces.

Tangui Le Bahers , Stephan N. Steinmann , Pascal Raybaud , Curutchet Antton , Muhammad Akif Ramzan et al.

9ièmes journées nationales des carburants solaires, Jul 2025, Strasbourg, France

Communication dans un congrès hal-05512151v1

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 Chevallier et 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

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

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

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

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

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

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 Kim et 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. Steinmann et 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

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

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

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 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

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 Fleurant et al.

European Geosciences Union General Assembly 2014, Apr 2014, Vienna, Austria

Communication dans un congrès hal-00959791v1

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-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 et 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 Streubel et 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 Lupan et al.

SPIE OPTO, 2012, San Francisco, Cuba. ⟨10.1117/12.909871⟩

Communication dans un congrès hal-01899247v1

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

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-04759574v1

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

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-01588053v1

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

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

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

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
Deposit thumbnail

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