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    Tangui Le Bahers


    Journal articles52 documents

    • Angel Garcia-Esparza, Nina Tymińska, Rabih Al Rahal Al Orabi, Tangui Le Bahers. Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels. Journal of Materials Chemistry C, Royal Society of Chemistry, 2019, 7 (6), pp.1612-1621. ⟨10.1039/C8TC05749D⟩. ⟨hal-02073524⟩
    • Tangui Le Bahers, Amal Baquais, Nina Tymińska, Kazuhiro Takanabe. Optoelectronic Structure and Photocatalytic Applications of Na(Bi,La)S2 Solid Solutions with Tunable Bandgaps. Chemistry of Materials, American Chemical Society, 2019. ⟨hal-02099424⟩
    • Tangui Le Bahers, Kazuhiro Takanabe. Combined Theoretical and Exprimental Chracterization of Semicondcutors for Photoelectrocatalytic Applications. Journal of Photochemistry and Photobiology C: Photochemistry Reviews, Elsevier, 2019. ⟨hal-02099423⟩
    • Muhammad Qureshi, Angel Garcia-Esparza, Tatsuya Shinagawa, Philippe Sautet, Tangui Le Bahers, et al.. Contribution of electrolyte in nanoscale electrolysis of pure and buffered water by particulate photocatalysis. Sustainable Energy & Fuels, Royal Society of Chemistry, 2018, 2 (9), pp.2044 - 2052. ⟨10.1039/C8SE00272J⟩. ⟨hal-01889519⟩
    • B. Mettra, Y. Liao, T. Gallavardin, C. Armagnat, D. Pitrat, et al.. A combined theoretical and experimental investigation on the influence of the bromine substitution pattern on the photophysics of conjugated organic chromophores. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (5), pp.3768 - 3783. ⟨10.1039/C7CP06535C⟩. ⟨hal-01848949⟩
    • Bastien Mettra, Tangui Le Bahers, Cyrille Monnereau, Chantal Andraud. Photophysical insights on the influence of excited states reorganization processes on the visible and near infra-red luminescence of two-photon quadrupolar chromophores. Dyes and Pigments, Elsevier, 2018, 159, pp.352 - 366. ⟨10.1016/j.dyepig.2018.06.023⟩. ⟨hal-01848930⟩
    • Xiaobo Li, Sigismund Melissen, Tangui Le Bahers, Philippe Sautet, Anthony Masters, et al.. Shining Light on Carbon Nitrides: Leveraging Temperature To Understand Optical Gap Variations. Chemistry of Materials, American Chemical Society, 2018, 30 (13), pp.4253 - 4262. ⟨10.1021/acs.chemmater.8b00740⟩. ⟨hal-01889570⟩
    • Isabella Norrbo, Antton Curutchet, Ari Kuusisto, Jaakko Mäkelä, Pekka Laukkanen, et al.. Solar UV index and UV dose determination with photochromic hackmanites: from the assessment of the fundamental properties to the device. Materials Horizons, cRoyal Society of Chemistry, 2018, 5 (3), pp.569 - 576. ⟨10.1039/C8MH00308D⟩. ⟨hal-01889515⟩
    • Mathilde Iachella, Tangui Le Bahers, David Loffreda. Diffusion Kinetics of Gold and Copper Atoms on Pristine and Reduced Rutile TiO 2 (110) Surfaces. Journal of Physical Chemistry C, American Chemical Society, 2018, 122 (7), pp.3824 - 3837. ⟨10.1021/acs.jpcc.7b08183⟩. ⟨hal-01889562⟩
    • Stephan N. Steinmann, Sigismund Teunis Alexander George Melissen, Tangui Le Bahers, Sautet Philippe. Challenges in Calculating the bandgap of Triazine-Based Carbon Nitride Structures. Journal of Materials Chemistry. A, Royal Society of Chemistry, 2017, ⟨10.1039/C6TA08939A⟩. ⟨hal-01531570⟩
    • Sheikha Lardhi, Antton Curutchet, Luigi Cavallo, Moussab Harb, Tangui Le Bahers. Ab initio assessment of Bi 1−x RE x CuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splitting. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (19), pp.12321 - 12330. ⟨10.1039/c7cp01684k⟩. ⟨hal-01889554⟩
    • Amal Baqais, Antton Curutchet, Ahmed Ziani, Hassan Ait Ahsaine, Philippe Sautet, et al.. Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties. Chemistry of Materials, American Chemical Society, 2017, 29 (20), pp.8679 - 8689. ⟨10.1021/acs.chemmater.7b02664⟩. ⟨hal-01889549⟩
    • Ahmed Ziani, Claire Le Paven, Laurent Le Gendre, Florent Marlec, Ratiba Benzerga, et al.. Photophysical Properties of SrTaO2N Thin Films and Influence of Anion Ordering: A Joint Theoretical and Experimental Investigation. Chemistry of Materials, American Chemical Society, 2017, 29 (9), pp.3989-3998. ⟨10.1021/acs.chemmater.7b00414⟩. ⟨hal-01532173⟩
    • Nicolas Bachellier, Maider Ormaza, Faraggi Marisa, Verlhac B., Martin Vérot, et al.. Unveiling nickelocene bonding to a noble metal surface. Physical Review B : Condensed matter and materials physics, American Physical Society, 2016, ⟨10.1103/PhysRevB.93.195403⟩. ⟨hal-01531559⟩
    • B. Demoulin, M. M. T. El-Tahawy, A. Nenov, M. Garavelli, T. Le Bahers. Intramelcular Photoinduced Charge Transfert in Visual Retinal Chromophore Mimics: Electron Density Based Indices at the DFT and post-HF Levels. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, ⟨10.1007/s00214-016-1815-y⟩. ⟨hal-01282448⟩
    • Daniel Cordier, Thomas Cornet, J.W. Barnes, S.M. Mackenzie, Tangui Le Bahers, et al.. Structure of Titan's Evaporties. Icarus, Elsevier, 2016, ⟨10.1076/j.icarus.2015.12.034⟩. ⟨hal-01531504⟩
    • E. Nurlaela, Hai Wang, Shinagawa Tatsuya, Flanagan Sean, Samy Ould-Chikh, et al.. Enhanced kinetics of hole transfer and electrocatalysis during photocatalytic oxygen evolution by cocatalyst tuning. ACS Catalysis, American Chemical Society, 2016, ⟨10.1021/acscatal.6b00508⟩. ⟨hal-01531511⟩
    • Sarah Petit, Sigismund T.A.G. Melissen, Loraine Duclaux, Moulay T. Sougrati, Tangui Le Bahers, et al.. How Should Iron and Titanium be Combined in Oxides to Improve Photoelectrochemical Properties?. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (43), pp.24521 - 24532. ⟨10.1021/acs.jpcc.6b05794⟩. ⟨hal-01393396⟩
    • Sigismund Teunis Alexander George Melissen, Stephan N. Steinmann, Tangui Le Bahers, Sautet Philippe. DFT Perspective on the Thermochemistry of Carbon Nitride Synthesis. Journal of Physical Chemistry C, American Chemical Society, 2016, ⟨10.1021/acs.jpcc.6b06335⟩. ⟨hal-01531568⟩
    • Marc Lepeltier, Florence Appaix, Yuan Yuan Liao, Frederic Dumur, Jerome Marrot, et al.. A carbazole-substituted iridium complex as a solid state emitter for two-photon intravital imaging. Inorganic Chemistry, American Chemical Society, 2016, 55, pp.9586-9595. ⟨http://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.6b01253⟩. ⟨10.1021/acs.inorgchem.6b01253⟩. ⟨hal-01407814⟩
    • Curutchet Antton, Tangui Le Bahers. Modelling the S-Doped Sodalites Using DFT, TD-DFT and SAC-CI Methods. Inorganic Chemistry, American Chemical Society, 2016, ⟨10.1021/acs.inorgchem.6b02323⟩. ⟨hal-01531569⟩
    • Gonzalez-Valls Irene, Antoine Mirloup, Tangui Le Bahers, Nicolas Keller, Thomas Cottineau, et al.. Characterization and charge transfer properties of organic BODIPY dyes integrated in TiO2 nanotubes based Dye-sensitized Solar Cells. RSC Advances, Royal Society of Chemistry, 2016, ⟨10.1039/C6RA14152H⟩. ⟨hal-01531562⟩
    • B. Mettra, F. Appaix, J. Olesiak-Banska, T. Le Bahers, A. Leung, et al.. A Fluorescent Polymer Probe with High Selectivity toward Vascular Endothelial Cells for and beyond Noninvasive Two-Photon Intravital Imaging of Brain Vasculature. ACS Applied Materials & Interfaces, Washington, D.C. : American Chemical Society, 2016, 8 (27), pp.17047 - 17059. ⟨10.1021/acsami.6b02936⟩. ⟨hal-01378703⟩
    • C. Adamo, T. Le Bahers, M. Savarese, L. Wilbraham, G. Garcia, et al.. Exploring excited states using time dependent density functional theory and density based indexes. Coordination Chemistry Reviews, Elsevier, 2015, ⟨10.1016j/j.ccr.2015.03.027⟩. ⟨hal-01282412⟩
    • Carlo Adamo, T. Le Bahers, Marika Savarese, Liam Wilbraham, Gregorio García, et al.. Exploring excited states using Time Dependent Density Functional Theory and density-based indexes. Coordination Chemistry Reviews, Elsevier, 2015, 304-305, ⟨10.1016/j.ccr.2015.03.027⟩. ⟨hal-01234580⟩
    • Tarek A. Kandiel, Dalaver H. Anjum, Philippe Sautet, T. Le Bahers, Kazuhiro Takanabe. Electronic structure and photocatalytic activity of wurtzite Cu–Ga–S nanocrystals and their Zn substitution. Journal of Materials Chemistry. A, Royal Society of Chemistry, 2015, 3 (16), ⟨10.1039/c5ta01552a⟩. ⟨hal-01234586⟩
    • Maider Ormaza, Paula Abufager, Nicolas Bachellier, Roberto Robles, Martin Verot, et al.. Assembly of Ferrocene Molecules on Metal Surfaces Revisited. Journal of Physical Chemistry Letters, American Chemical Society, 2015, 6 (3), pp.395. ⟨10.1021/jz5026118⟩. ⟨hal-01121496⟩
    • T. Houwaart, T. Le Bahers, P. Sautet, W. Auwärter, K. Seufert, et al.. Scrutinizing individual CoTPP molecule adsorbed on coinage metal surfaces from the interplay of STM experiment and theory. Surface Science, Elsevier, 2015, ⟨10.1016/j.susc.2014.12.011⟩. ⟨hal-01282399⟩
    • Torsten Houwaart, T. Le Bahers, Philippe Sautet, Willi Auwärter, Knud Seufert, et al.. Scrutinizing individual CoTPP molecule adsorbed on coinage metal surfaces from the interplay of STM experiment and theory. Surface Science, Elsevier, 2015, pp.108-114. ⟨http://www.sciencedirect.com/science/article/pii/S0039602814003914⟩. ⟨10.1016/j.susc.2014.12.011)⟩. ⟨hal-01121466⟩
    • Sigismund Teunis Alexander George Melissen, Frédéric Labat, Philippe Sautet, T. Le Bahers. Electronic properties of PbX3CH3NH3 (X = Cl, Br, I) compounds for photovoltaic and photocatalytic applications . ChemPhysChem, Wiley-VCH Verlag, 2015, 17 (3), pp.2199-2209. ⟨http://pubs.rsc.org/en/Content/ArticleLanding/2015/CP/C4CP04666H#!divAbstract⟩. ⟨10.1039/C4CP04666H⟩. ⟨hal-01121463⟩
    • Manas K. Bhunia, Sigismund Melissen, Manas R. Parida, Pradip Sarawade, Jean-Marie Basset, et al.. Dendritic Tip-on Polytriazine-Based Carbon Nitride Photocatalyst with High Hydrogen Evolution Activity. Chemistry of Materials, American Chemical Society, 2015, 27 (24), ⟨10.1021/acs.chemmater.5b02974⟩. ⟨hal-01282423⟩
    • T. Le Bahers, Servane Haller, Thierry Le Mercier, Philippe Barboux. Assessing the Use of BiCuOS for Photovoltaic Application: From DFT to Macroscopic Simulation. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (31), pp.17585-17595. ⟨10.1021/acs.jpcc.5b05551⟩. ⟨hal-01234581⟩
    • Sigismund Melissen, Tangui Le Bahers, Stephan N. Steinmann, Philippe Sautet. Relationship between Carbon Nitride Structure and Exciton Binding Energies: A DFT Perspective. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (45), ⟨10.1021/acs.jpcc.5b07059⟩. ⟨hal-01241527⟩
    • Thomas Cornet, Daniel Cordier, T. Le Bahers, Olivier Bourgeois, Cyril Fleurant, et al.. Dissolution on Titan and on Earth: Towards the age of Titan's landscapes. Journal of Geophysical Research. Planets, Wiley-Blackwell, 2015, 120 (6), pp.1044-1074. ⟨10.1002/2014JE004738⟩. ⟨hal-01149012⟩
    • Thomas Cornet, Daniel Cordier, T. Le Bahers, Olivier Bourgeois, Cyril Fleurant, et al.. Dissolution on Titan and on Earth: Towards the age of Titan's landscapes. Journal of Geophysical Research. Planets, Wiley-Blackwell, 2015, 120 (6), ⟨10.1002/2014je004738⟩. ⟨hal-01148996⟩
    • T. Le Bahers, Michel Rérat, Philippe Sautet. Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, The Royal Society of Chemistry, 2014, 118 (12), pp.5997-6008. ⟨http://pubs.acs.org/doi/abs/10.1021/jp409724c⟩. ⟨10.1021/jp409724c⟩. ⟨hal-01121460⟩
    • T. Le Bahers, Eric Brémond, Ilaria Ciofini, Carlo Adamo. The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (28), pp.14435-14444. ⟨http://pubs.rsc.org/en/Content/ArticleLanding/2014/CP/c3cp55032j#!divAbstract⟩. ⟨10.1039/C3CP55032J⟩. ⟨hal-01121458⟩
    • Eric Brémond, T. Le Bahers, Gino Ricci, Ilaria Ciofini, Carlo Adamo. In silico assessment of the HPLC–UV response coefficients. Journal of Theoretical and Computational Chemistry, World Scientific Publishing, 2014, 1040-1041, pp.1-5. ⟨http://www.sciencedirect.com/science/article/pii/S2210271X14001595⟩. ⟨10.1016/j.comptc.2014.03.028⟩. ⟨hal-01121461⟩
    • T. Le Bahers, Thierry Pauporté, Philippe P. Lainé, Frédéric Labat, Carlo Adamo, et al.. Modeling Dye-Sensitized Solar Cells: From Theory to Experiment. Journal of Physical Chemistry Letters, American Chemical Society, 2013, 4 (6), pp.1044-1050. ⟨http://pubs.acs.org/doi/abs/10.1021/jz400046p⟩. ⟨10.1021/jz400046p⟩. ⟨hal-01121457⟩
    • Frédéric Labat, Tangui Le Bahers, Ilaria Ciofini, Carlo Adamo. First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives. Accounts of Chemical Research, American Chemical Society, 2012, 45 (8), pp.1268 - 1277. ⟨10.1021/ar200327w⟩. ⟨hal-01899241⟩
    • Tangui Le Bahers, Thierry Pauporte, Fabrice Odobel, Frédéric Labat, Ilaria Ciofini. Promising anchoring groups for ZnO-based hybrid materials: A periodic density functional theory investigation. International Journal of Quantum Chemistry, Wiley, 2012, 112 (9), pp.2062 - 2071. ⟨10.1002/qua.23134⟩. ⟨hal-01899205⟩
    • Denis Jacquemin, Tangui Le Bahers, Carlo Adamo, Ilaria Ciofini. What is the “best” atomic charge model to describe through-space charge-transfer excitations?. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2012, 14 (16), ⟨10.1039/C2CP40261K⟩. ⟨hal-01899234⟩
    • Ilaria Ciofini, Tangui Le Bahers, Carlo Adamo, Fabrice Odobel, Denis Jacquemin. Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory. Journal of Physical Chemistry C, American Chemical Society, 2012, 116 (22), pp.11946 - 11955. ⟨10.1021/jp3030667⟩. ⟨hal-01899209⟩
    • Oleg Lupan, Thierry Pauporte, Tangui Le Bahers, Bruno Viana, Ilaria Ciofini. Wavelength-Emission Tuning of ZnO Nanowire-Based Light-Emitting Diodes by Cu Doping: Experimental and Computational Insights. Advanced Functional Materials, Wiley, 2011, 21 (18), pp.3564 - 3572. ⟨10.1002/adfm.201100258⟩. ⟨hal-01899235⟩
    • Tangui Le Bahers, Frédéric Labat, Thierry Pauporté, Philippe Lainé, Ilaria Ciofini. Theoretical Procedure for Optimizing Dye-Sensitized Solar Cells: From Electronic Structure to Photovoltaic Efficiency. Journal of the American Chemical Society, American Chemical Society, 2011, 133 (20), pp.8005 - 8013. ⟨10.1021/ja201944g⟩. ⟨hal-01899368⟩
    • Tangui Le Bahers, Carlo Adamo, Ilaria Ciofini. A Qualitative Index of Spatial Extent in Charge-Transfer Excitations. Journal of Chemical Theory and Computation, American Chemical Society, 2011, 7 (8), pp.2498 - 2506. ⟨10.1021/ct200308m⟩. ⟨hal-01899238⟩
    • Oleg Lupan, Thierry Pauporte, Tangui Le Bahers, Ilaria Ciofini, Bruno Viana. High Aspect Ratio Ternary Zn 1– x Cd x O Nanowires by Electrodeposition for Light-Emitting Diode Applications. Journal of Physical Chemistry C, American Chemical Society, 2011, 115 (30), pp.14548 - 14558. ⟨10.1021/jp202608e⟩. ⟨hal-01899227⟩
    • Tangui Le Bahers, Thierry Pauporté, Frédéric Labat, Grégory Lefèvre, Ilaria Ciofini. Acetylacetone, an Interesting Anchoring Group for ZnO-Based Organic−Inorganic Hybrid Materials: A Combined Experimental and Theoretical Study. Langmuir, American Chemical Society, 2011, 27 (7), pp.3442 - 3450. ⟨10.1021/la103634v⟩. ⟨hal-01899225⟩
    • Tangui Le Bahers, Carlo Adamo, Ilaria Ciofini. Photophysical Properties of 8-Hydroxyquinoline-5-sulfonic Acid as a Function of the pH: A TD-DFT Investigation. Journal of Physical Chemistry A, American Chemical Society, 2010, 114 (18), pp.5932 - 5939. ⟨10.1021/jp1014498⟩. ⟨hal-01899213⟩
    • T. Le Bahers, S. Di Tommaso, C. Peltier, G. Fayet, V. Tognetti, et al.. Acridine orange in a pumpkin-shaped macrocycle: Beyond solvent effects in the UV–visible spectra simulation of dyes. Journal of Molecular Structure: THEOCHEM, Elsevier, 2010, 954 (1-3), pp.45 - 51. ⟨10.1016/j.theochem.2010.01.031⟩. ⟨hal-01899220⟩
    • T. Le Bahers, Frédéric Labat, Thierry Pauporté, Ilaria Ciofini. Effect of solvent and additives on the open-circuit voltage of ZnO-based dye-sensitized solar cells: a combined theoretical and experimental study. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2010, 12 (44), pp.14710-14719. ⟨http://pubs.rsc.org/en/Content/ArticleLanding/2010/CP/c004358c#!divAbstract⟩. ⟨10.1039/C004358c⟩. ⟨hal-01121456⟩
    • Tangui Le Bahers, Carlo Adamo, Ilaria Ciofini. Theoretical determination of the p K a s of the 8-hydroxyquinoline-5-sulfonic acid: A DFT based approach. Chemical Physics Letters, Elsevier, 2009, 472 (1-3), pp.30 - 34. ⟨10.1016/j.cplett.2009.02.072⟩. ⟨hal-01899211⟩

    Conference papers23 documents

    • Angel T. Garcia-Esparza, Tangui Le Bahers, Philippe Sautet, Kazuhiro Takanabe. Simple guideline for water splitting: an interdisciplinary multi-scale approach. Journée Scientifique de l'IRCELYON, Jun 2018, Lyon, France. ⟨hal-02074864⟩
    • Nina Tymińska, Tangui Le Bahers, Rabih Al Rahal Al Orabi, Angel T. Garcia-Esparza. Computational methodology for full in silico design of new semiconductors for water splitting: A DFT study of YTaON2 and YTiO2N. EMRS, Sep 2018, Varsovie, Poland. ⟨hal-02074836⟩
    • Tangui Le Bahers, Curutchet Antton, Stephan N. Steinmann, Carine Michel, Angel T. Garcia-Esparza. Modelling heterogeneous photocatalyst for water splitting: What can we ask from quantum chemistry?. Journées des Carburants Solaires 2018, May 2018, Paris, France. ⟨hal-02074845⟩
    • Tangui Le Bahers, Curutchet Antton, Angel T. Garcia-Esparza, Sigismund Teunis Alexander George Melissen, Stephan N. Steinmann, et al.. Modelling heterogeneous photocatalysts for water splitting: What can we ask from quantum chemistry?. International Conference on Advanced Materials and Processes for Environment, Energy and Health, Oct 2018, Montréal, Canada. ⟨hal-02074839⟩
    • Tangui Le Bahers, Curutchet Antton. Modeling the Photochromism of Sulphur-Doped Sodalites using DFT, TD-DFT and SAC-CI methods.. World Association of Theoretical and Computational Chemists, Aug 2017, Munich, Germany. ⟨hal-02074837⟩
    • Tangui Le Bahers, Curutchet Antton. Modeling the Photochromism of Sulphur-Doped Sodalites using DFT, TDDFT and SAC-CI methods.. 4th International Workshop on Nano and Bio-Photonics, Sep 2017, Vogüé, France. ⟨hal-02074834⟩
    • Stephan N. Steinmann, Tangui Le Bahers. Challenges in calculating the bandgap of triazine-based carbon nitride structures. ACS Spring Meeting, Apr 2017, San Francisco, United States. ⟨hal-02077762⟩
    • Angel T. Garcia-Esparza, Tangui Le Bahers, Philippe Sautet, Kazuhiro Takanabe. Simple guidelines to develop water splitting photocatalysts using multi-scale simulations. EMRS, May 2017, Strasbourg, France. ⟨hal-02074857⟩
    • Curutchet Antton, Tangui Le Bahers. AB INITIO DESIGN OF BICUOS DERIVATIVES AS SEMICONDUCTORS FOR PHOTOCHEMICAL WATER SPLITTING. Journées des Carburants Solaires 2017, May 2017, Autrans, France. ⟨hal-02074858⟩
    • Tangui Le Bahers, Philippe Sautet, Kazuhiro Takanabe, Sigismund T.A.G. Melissen. Etudes par DFT de semiconducteurs utilisés dans le domaine de photovoltaïque et de la photocatalyse.. Journée des Carburants Solaires 2016, May 2016, Strasbourg, France. ⟨hal-02074843⟩
    • Tangui Le Bahers, Curutchet Antton. Investigation of electronic properties of photochromic sodalite by DFT/TD-DFT calculations.. Multi-Responsive Photochromes, Apr 2016, Nantes, France. ⟨hal-02074847⟩
    • Tangui Le Bahers, Philippe Sautet, Sigismund Teunis Alexander George Melissen, Kazuhiro Takanabe. Development of new semiconductors for water splitting and photovoltaic devices based on DFT computed properties.. ACS Spring Meeting 2016 - Energy and Fuels, Mar 2016, San Diego, United States. ⟨hal-02074850⟩
    • Tangui Le Bahers, Philippe Sautet, Sigismund Teunis Alexander George Melissen, Kazuhiro Takanabe. Semiconductors used in photovoltaic and photocatalytic devices: insight from DFT based calculations. ACS Spring Meeting 2016 - Physical Chemistry, Mar 2016, San Diego, United States. ⟨hal-02074848⟩
    • Tangui Le Bahers, Philippe Sautet, Sigismund Teunis Alexander George Melissen, Kazuhiro Takanabe. How the DFT can be used to understand semiconductors properties for photovoltaic and photocatalytic applications?. Kaust Catalysis Center Symposium, Feb 2016, Tuwal, Saudi Arabia. ⟨hal-02074842⟩
    • Tangui Le Bahers, Philippe Sautet, Sigismund Teunis Alexander George Melissen, Kazuhiro Takanabe. Modelling photo-induced water splitting. A DFT perspective. CECAM Workshop - Charge Transfert Modelling in Chemistry, Apr 2015, Paris, France. ⟨hal-02074851⟩
    • Tangui Le Bahers, Moussab Harb, Kazuhiro Takanabe, Philippe Sautet. Modelling materials and reactions for energy conversion and storage. 249th ACS National Meeting, Mar 2015, Denver, United States. ⟨hal-02076130⟩
    • Tangui Le Bahers, Philippe Sautet, Sigismund Teunis Alexander George Melissen. Propriétés électroniques des composés PbX3CH3NH3 (X=Cl, Br, I) utilisés en photovoltaïque et photocatalyse. Une analyse fondée sur la DFT. 1ière journée des pérovskites hybrides, Mar 2015, Cachan, France. ⟨hal-02074853⟩
    • Tangui Le Bahers, Philippe Sautet, Thierry Pauporté, Ilaria Ciofini, Michel Rérat, et al.. Ab Initio Optimization of Dye-Sensitized Solar Cells: From Individual Components to Interfaces.. Les Rencontres Scienfitiques d'IFP Energies nouvelles, Mar 2014, Solaize, France. ⟨hal-02074841⟩
    • Tangui Le Bahers, Michel Rérat, Philippe Sautet. Efficacité des semiconducteurs utilisés en photovoltaïque et en photocatalyse Une analyse fondée sur la DFT. Rencontre des chimistes théoriciens francophones, Jul 2014, Paris, France. ⟨hal-02074854⟩
    • T. Cornet, Daniel Cordier, T. Le Bahers, Olivier Bourgeois, Cyril Fleurant, et al.. Kinetics of surface dissolution: A coupled thermodynamics-climatic approach for Titan and the Earth. European Geosciences Union General Assembly (EGU), Vienna, April 2014., Apr 2014, Vienna, Austria. ⟨hal-00959791⟩
    • T. Cornet, Daniel Cordier, T. Le Bahers, Olivier Bourgeois, Cyril Fleurant, et al.. Karstification processes on Titan and on Earth: Denudation rates and timescales. European Planetary Science Congress 2014, Sep 2014, Cascais, Portugal. ⟨hal-01061021⟩
    • Thierry Pauporte, Oleg Lupan, Bruno Viana, T. Le Bahers, Klaus Streubel, et al.. ZnO nanowire-based light-emitting diodes with tunable emission from near-UV to blue. SPIE OPTO, 2013, San Francisco, France. ⟨10.1117/12.2003906⟩. ⟨hal-01899201⟩
    • Bruno Viana, Klaus Streubel, Heonsu Jeon, Thierry Pauporte, Oleg Lupan, et al.. Toward blue emission in ZnO based LED. SPIE OPTO, 2012, San Francisco, Cuba. ⟨10.1117/12.909871⟩. ⟨hal-01899247⟩

    Poster communications7 documents

    • Tangui Le Bahers, Curutchet Antton. Modeling the Photochromism of Sulphur-Doped Sodalites using DFT, TDDFT and SAC-CI methods.. EMRS, Mar 2018, Strasbourg, France. ⟨hal-02073533⟩
    • Angel T. Garcia-Esparza, Tangui Le Bahers, Philippe Sautet, Kazuhiro Takanabe. Multiscale simulations of photocatalytic water splitting. 13th International Conference Materials Chemistry (MC13), Jul 2017, Liverpool, United Kingdom. ⟨hal-02074863⟩
    • Curutchet Antton, Tangui Le Bahers. DFT investigation of tenebrescent natural minerals. Workshop on Charge Trapping Defects in Semiconductors and Insulators, Mar 2017, York, United Kingdom. ⟨hal-02076195⟩
    • Ahmed Ziani, Claire Le Paven, Laurent Le Gendre, Florent Marlec, Ratiba Benzerga, et al.. A combined experimental and theoretical study of the photophysical performance of SrTaO2N thin films. 9th International Symposium on Nitrides and Related Materials (ISNT2017), Aug 2017, Sapporo, Japan. ⟨hal-01588053⟩
    • Tangui Le Bahers, Curutchet Antton, Stephan N. Steinmann, Ivan Rivalta, Pauline Colinet. Research activities on solar fuels in the laboratoy of Chemistry of ENS Lyon – Group of Theoretical Chemistry. Journée des Carburants Solaires 2017, May 2017, Autran, France. ⟨hal-02073958⟩
    • Curutchet Antton, Tangui Le Bahers. Etude par DFT de la ténébrescence dans les composés photochromiques minéraux. Rencontre des chimistes théoriciens francophones, Jun 2016, Lyon, France. ⟨hal-02074846⟩
    • Tangui Le Bahers, Ivan Rivalta, Ilaria Ciofini, Carlo Adamo. On density based indexes developed to understand charge transfer transitions. International Conference on Density Functional Theory and its Applications, Sep 2013, Durham, United Kingdom. ⟨hal-02074855⟩

    Theses1 document

    • T. Le Bahers. Optimisation des cellules solaires à colorants à base de ZnO par une approche combinée théorie/expérience. Chimie analytique. Université Pierre et Marie Curie - Paris VI, 2011. Français. 〈pastel-00661405〉

    Habilitation à diriger des recherches1 document

    • Tangui Le Bahers. Photo-Induced Phenomena from the Quantum Chemist Point of View. Theoretical and/or physical chemistry. Université Claude Bernard Lyon 1, 2018. ⟨tel-02073756⟩