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 Publications list

  • P. Colinet, A. Gheeraert, A. Curutchet, T. Le Bahers, On the Spectroscopic Modelling of Localized Defects in Sodalites by TD-DFT, J. Phys. Chem. C 2020, 124, 8949-8957. (DOI: 10.1021/acs.jpcc.0c00615)
  • L. Abad Galàn, J. M. Andrés Castàn, C. Dalinot, P. Simon Marqués, P. Blanchard, O. Maury, C. Cabanetos, T. Le Bahers, C. Monnereau, Theoretical and Experimental Investigation on the Intersystem Crossing Kinetics in Benzothioxanthene Imide Luminophores, and their Dependence on Substituent Effects, Phys. Chem. Chem. Phys. 2020,  (DOI: 10.1039/D0CP01072C)
  • A. Curutchet, P. Colinet, C. Michel, S. N. Steinmann, T. Le Bahers, Two Sites Are Better than One: Revisiting the OER Mechanism on CoOOH by DFT with Electrode Polarization, Phys. Chem. Chem. Phys. 2020, 22, 7031-7038. (DOI: 10.1039/D0CP00281J)


  • M. Qureshi, A.T. Garcia-Esparza, G. Jeantelot, S. Ould-Chick, A. Aguilar-Tapia, J.L. Hazemann, J.M. Basset, D. Loffreda, T. Le Bahers, K. Takanabe, Catalytic Consequences of Ultrafine Pt Clusters Supported on SrTiO3 for Photocatalytic Overall Water Splitting, J. Catal. 2019, 376, 180-190. (DOI: 10.1016/j.jcat.2019.06.045)
  • A. BaQuais, N. Tyminska, T. Le Bahers, K. Takanabe, Optoelectronic Structure and Photocatalytic Applications of Na(Bi,La)S2 Solid Solutions with Tunable Bandgaps, Chem. Mater. 2019, 31, 3211-3220. (DOI: 10.1021/acs.chemmater.9b00031)
  • M. Galland, T. Le Bahers, A. Banyasz, N. Lascoux, A. Duperray, A. Grichine, R. Tripier, Y. Guyot, M. Maynadier, C. Nguyen, M. Gary-Bobo, C. Andraud, C. Monnereau, O. Maury, A "Multi-Heavy-Atom" Approach Toward Biphotonic Photosensitizers with Improved Singlet Oxygen Generation Properties, Chem. Eur. J. 2019, 25, 9026-9034. (DOI: 10.1002/chem.201901047)
  • A. T. Garcia-Esparza, N. Tyminska, R. A. R. Al Orabi, T. Le Bahers, Full in Silico DFT Characterization of Lanthanum and Yttrium based Oxynitrides Semiconductors for Solar Fuels, J. Mater. Chem. C 2019, 7, 1612-1621. (DOI: 10.1039/C8TC05749D)
  • T. Le Bahers and K. Takanabe, Combined Theoretical and Experimental Characterization of Semiconductors for Photoelectrocatalytic Applications, J. Photochem. Photobiol. C 2019, 40, 212-233. (DOI: 10.1016/j.photochemrev.2019.01.001)
  • M. Qureshi, A. T. Garcia-Esparza, T. Shinagawa, P. Sautet, T. Le Bahers, K. Takanabe, Contribution of Electrolyte in Nanoscale Electrolysis of Pure and Buffered Water by Particulate Photocatalysis, Sustainable Energy & Fuels 2018, 2, 2044-2052. (DOI: 10.1039/C8SE00272J)
  • B. Mettra, T. Le Bahers, C. Monnereau, C. Andraud, Photophysical Insight on the Influence of Excited States Reorganization Processes on the Visible and near Infra-Red Lunminescence of Two-Photon Quandrupolar Chromophores, Dyes Pigm. 2018, 159, 152-366. (DOI: 10.1016/j.dyepig.2018.06.023)
  • X. Li, S. T. A. G. Melissen, T. Le Bahers, P. Sautet. A. F. Masters, S. N. Steinmann, T. Maschmeyer, Shining Light on Carbon Nitrides: Leveraging Temperature to Understand Optical Gap Variations, Chem. Mater. 2018, 30, 4253-4262. (DOI: 10.1021/acs.chemmater.8b00740)
  • M. Iachella, T. Le Bahers, D. Loffreda, Diffusion Kinetics of Gold and Copper Atoms on Pristine and Reduced Rutile TiO2 (110) Surfaces, J. Phys. Chem. C 2018, 122, 3824-3837. (DOI: 10.1021/acs.jpcc.7b08183)
  • I. Norrbo, A. Curutchet, A. Kuusisto, J. Mäkelä, P. Laukannen, P. Paturi, T. Laihinen, J. Sinkkonen, E. Wetterskog, F. Mamedov, T. Le Bahers, M. Lastusaari, Solar UV Index and UV Dose Determination with Photochromic Hackmanites: From the Assessment of Fundamental Properties to the Device, Mater. Horizons 2018, 5, 569-576. (DOI: 10.1039/C8MH00308D).
  • B. Mettra, Y. Y. Liao, T. Gallavardin, C. Armagnat, D. Pitrat, P. Baldeck, T. Le Bahers, C. Monnereau, C. Andraud, A Combined Theoretical and Exprimental Investigation on the Influence of Bromine Substitution Pattern on the Photophysics of Conjugated Organic Chromophores, Phys. Chem. Chem. Phys. 2018, 20, 3768-3783. (DOI: 10.1039/C7CPC06535C)
  • A. BaQais, A. Curutchet, A. Ziani, H. A. Ahsaine, P. Sautet, K. Takanabe, T. Le Bahers, Bismuth Silver Oxisulfide for Photoconversion Applications: Structural and Optoelectronic Properties, Chem. Mater. 2017, 29, 8679-8689 (DOI: 10.1021/acs.chemmater.7b02664)
  • A. Ziani, C. Le Paven, L. Le Gendre, F. Marlec, R. Benzerga, F. Tessier, F. Cheviré, M. N. Hedhili, A. T. Garcia-Esperza, S. T. A. G. Melissen, P. Sautet, T. Le Bahers. K. Takanabe, Photophysical Properties of SrTaO2N thin films and Influence of Anion Ordering: A Joint Theoretical and Experimental Investigation, Chem. Mater. 2017, 19, 3989-3998 (DOI: 10.1021/acs.chemmater.7b00414).
  • S. Lardhi, A. Curutchet, L. Cavallo, M. Harb. T. Le Bahers, Ab Initio Assessment of Bi1-xRExCuOS (RE=La, Gd, Y, Lu) solid solution as semiconductor for photocatalytic water splitting, Phys. Chem. Chem. Phys. 2017, 19, 12321-12330 (DOI: 10.1039/C7CP01684K)
  • S. N. Steinmann, S. T. A. G. Melissen, T. Le Bahers, P. Sautet, Challenges in Calculating the bandgap of Triazine-Based Carbon Nitride Structures, J. Mater. Chem. A, 2017, 5, 5115-5122 (DOI: 10.1039/C6TA08939A)
  • A. Curutchet, T. Le Bahers, Modelling the S-Doped Sodalites Using DFT, TD-DFT and SAC-CI Methods, Inorg. Chem. 2017, 56, 414-423. (DOI: 10.1021/acs.inorgchem.6b02323)
  • S.T.A.G. Melissen, S.N. Steinmann, T. Le Bahers, P. Sautet, DFT Perspective on the Thermochemistry of Carbon Nitride Synthesis, J. Phys. Chem. C, 2016, 120, 24542-24550. (DOI: 10.1021/acs.jpcc.6b06335)
  • S. Petit, S.T.A.G. Melissen, L. Duclaux, M.T. Sougrati, T. Le Bahers, P. Sautet, D. Dambournet, O. Borkiewicz, C. Laberty-Robert, O. Durupthy, How Should Iron and Titanium Be Combined in Oxides to Improve Photoelectrochemical Properties?, J. Phys. Chem. C, 2016, 120, 24121-24532.  (DOI: 10.1021/acs.jpcc.6b05794)
  • I. Gonzalez-Valls, A. Mirloup, T. Le Bahers, N. Keller, T. Cottineau, P. Sautet, V. Keller, Characterization and charge transfer properties of organic BODIPY dyes integrated in TiO2 nanotubes based Dye-sensitized Solar Cells, RSC Adv., 2016, 6, 91529-91540. (DOI: 10.1039/C6RA14152H)
  • M. Lepeltier, F. Appaix, Y. Y. Liao, F. Dumur, J. Marrot, T. Le Bahers, C. Andraud, C. Monnereau,  Carbazole-Substituted Iridium Complex as a Solid State Emitter for Two-Photon Intravital Imaging, Inorg. Chem., 2016, 55, 9586-9595. (DOI: 10.1021/acs.inorgchem.6b01253)
  • B. Mettra, F. Appaix, J. Olesiak-Banska, T. Le Bahers, A. Leung, K. Matczyszyn, M. Samoc, B. van der Sanden, C. Monnereau, C. Andraud, A fluorescent polymer probe with high selectivity towards vascular endothetial cells for and beyond non-invasive two-photon intravital imaging of brain vasculature, ACS Appl. Mater. Inter., 2016, 8, 17047-17059. (DOI: 10.1021/acsami.6b02936)
  • E. Nurlaela, H. Wang, T. Shinagawa, S. Flanagan, S. OUld-Chikh, M. Qureshi, Z. Mics, P. Sautet, T. Le Bahers, E. Cánovas, M. Bonn, K. Takanabe, Enhanced kinetics of hole transfer and electrocatalysis during photocatalytic oxygen evolution by cocatalyst tunig, ACS Catalysis, 2016, 6, 4117-4126. (DOI: 10.1021/acscatal.6b00508)
  • N. Bachellier, M. Ormaza, M. Faraggi, B. Verlhac, M. Vérot, T. Le Bahers, M.-L. Bocquet, and L. Limot, Unveiling nickelocene bonding to a noble metal surface, Phys. Rev. B 2016, 195403. (DOI: 10.1103/PhysRevB.93.195403)
  • B. Demoulin, M. M. T. El-TahawyA. 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, Theor. Chem. Acc. 2016, 135, 96. (DOI: 10.1007/s00214-016-1815-y)
  • D. Cordier, T. Cornet, J.W. Barnes, S.M. MacKenzie, T. Le Bahers, D. Nna-Mvondo, P. Rannou, A.G. Feirrera, Structure of Titan's Evaporties, Icarus, 2016, 270, 41-56. (DOI : 10.1076/j.icarus.2015.12.034)
  • M. K. Bhunia, S. Melissen, M. R. Parida, P. Sarawade, J.-M. Basset, D. H. Anjum, O. F. Mohammed, P. Sautet, T. Le Bahers, K. Takanabe, Dendritic Tip-on Polytriazine Based Carbon Nitride Photocatalyst with High Hydrogen Evolution Activity, Chem. Mater. 2015, 27, 8237-8247 (DOI: 10.1021/acs.chemmater.5b02974)
  • S. Melissen, T. Le Bahers, S. Steinmann, P. Sautet, The Relationship Between Carbon Nitride Structure and Exciton Binding Energies: A DFT Perspective, J. Phys. Chem. C 2015, 119, 25188-25196 (DOI: 10.1021/acs.jpcc.5b07059)
  • T. Le Bahers, S. Haller, T. Le Mercier, P. Barboux, Assessing the Use of BiCuOS for Photovoltaic Applications: From DFT to Macroscopic Simulation, J. Phys. Chem. C, 2015, 119, 17585-17595 (DOI: 10.1021/acs.jpcc.5b05551)
  • T. Cornet, D. Cordier, T. Le Bahers, O. Bourgeois, C. Fleurant, S. Le Mouélic, N. Altobelli, Karstification Processes on Titan and on Earth: Towars the Age of Titan's Lacustrine Depressions, J. Geophys. Res.-Planets, 2015, 120, 1044-1074 (DOI: 10.1002/2014JE004738)
  • C. Adamo, T. Le Bahers, M. Savarese, L. Wilbraham, G. Garcia, R. Fukuda, M. Ehara, N. Rega, I. Ciofini, Exploring excited states using time dependent density functional theory and density based indexes, Coord. Chem. Rev. 2015 (DOI: 10.1016j/j.ccr.2015.03.027)
  • T.A. Kandiel, D.H. Anjum, P. Sautet. T. Le Bahers, K. Takanabe, Electronic structure and photocatalytic activity of wurtzite Cu-Ga-S nanocrystals and their Zn substitution, J. Mater. Chem. A, 2015 (DOI: 10.1039/C5TA01552A)
  • M. Ormaza, P.N. Abufager, N. Bachellier, R. Robles, M. Vérot, T. Le Bahers, M.-L. Bocquet, N. Lorente, L. Limot, Assembly of Ferrocene Molecules on Metal Surfaces Revisited, J. Phys. Chem. Lett. 2015 (DOI: 10.1021/jz5026118)
  • T. Houwaart, T. Le Bahers, P. Sautet, W. Auwärter, K. Seufert, J.V. Barth, M.-L. Bocquet, Scrutinizing individual CoTPP molecule adsorbed on coinage metal surfaces from the interplay of STM experiment and theory, Surf. Sci. 2015, 635, 108. (DOI: 10.1016/j.susc.2014.12.011)
  • S.T.A.G. Melissen, F. Labat, P. Sautet, T. Le Bahers, Electronic properties of PbX3CH3NH3 (X= Cl, Br, I) compounds for photovoltaic and photocatalytic applications, Phys. Chem. Chem. Phys. 2015, 17, 2199. (DOI: 10.1039/C4CP04666H)
  • E. Brémond, T. Le Bahers, G. Ricci, I. Ciofini, C. Adamo, In silico assessment of the HPLC–UV response coefficients, Comput. Theor. Chem. 2014, 1040, 1. (DOI: 10.1016/j.comptc.2014.03.028)
  • T. Le Bahers, M. Rérat, P. Sautet, Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT, J. Phys. Chem. C 2014, 118, 5997. (DOI: 10.1021/jp409724c)
  • T. Le Bahers, E. Brémond, I. Ciofini, C. Adamo, The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes, Phys. Chem. Chem. Phys. 2014, 16, 14435. (DOI: 10.1039/C3CP55032J)
  • T. Le Bahers, Th. Pauporté, P. P. Lainé, F. Labat, C. Adamo, I. Ciofini, Modeling dye-sensitized solar cells: from theory to experiment, J. Phys. Chem. Lett. 2013, 4, 1044. (DOI: 10.1021/jz400046p)
  • Th. Pauporté, O. Lupan, B. Viana, T. Le Bahers, ZnO nanowire-based light-emitting diodes with tunable emission from near-UV to blueProc. SPIE 8641, Light-Emitting Diodes: Materials, Devices, and Applications for Solid State Lighting XVII, 2013, 86410L. (DOI: 10.1117/12.2003906)
  • I. Ciofini, T. Le Bahers, C. Adamo, D. Jacquemin, Through-space charge transfer in rod-like molecules: lessons from theory, J. Phys. Chem. C 2012, 116, 11946. (DOI: 10.1021/jp3030667)
  • T. Le Bahers, Th. Pauporté, F. Odobel, I. Ciofini, Promising anchoring groups for ZnO‐based hybrid materials: A periodic density functional theory investigation, Int. J. Quant. Chem. 2012, 112, 2062. (DOI: 10.1002/qua.23134)
  • F. Labat, T. Le Bahers, I. Ciofini, C. Adamo, First-principles modeling of dye-sensitized solar cells: challenges and perspectives, Acc. Chem. Res. 2012, 45, 1268. (DOI: 10.1021/ar200327w)
  • B. Viana, O. Lupan, Th. Pauporté, T. Le Bahers, I. Ciofini, Toward blue emission in ZnO based LED, Proc. SPIE 8278, Light-Emitting Diodes: Materials, Devices, and Applications for Solid State Lighting XVI, 2012, 82780N. (DOI: 10.1117/12.909871)
  • D. Jacquemin, T. Le Bahers, C. Adamo, I. Ciofini, What is the “best” atomic charge model to describe through-space charge-transfer excitations?, Phys. Chem. Chem. Phys.  2012, 14, 5383. (DOI: 10.1039/C2CP40261K) 
  • O. Lupan, Th. Pauporté, T. Le Bahers, B. Viana, I. Ciofini, Wavelength‐emission tuning of ZnO nanowire‐based light‐emitting diodes by Cu doping: experimental and computational insights, Adv. Fonct. Mater. 2011, 21, 3564. (DOI: 10.1002/adfm.201100258)
  • T. Le Bahers, C. Adamo, I. Ciofini, A qualitative index of spatial extent in charge-transfer excitations, J. Chem. Theory Comput. 2011, 7, 2498 (DOI: 10.1021/ct200308m)
  • O. Lupan, Th. Pauporté, T. Le Bahers, I. Ciofini, B. Viana, High Aspect Ratio Ternary Zn1–xCdxO Nanowires by Electrodeposition for Light-Emitting Diode Applications, J. Phys. Chem. C 2011, 115, 14548. (DOI: 10.1021/jp202608e)
  • T. Le Bahers, F. Labat, Th. Pauporté, P. P. Lainé, I. Ciofini, Theoretical procedure for optimizing dye-sensitized solar cells: from electronic structure to photovoltaic efficiency, J. Am. Chem. Soc. 2011, 133, 8005. (DOI: 10.1021/ja201944g)
  • T. Le Bahers, Th. Pauporté, F. Labat, G. Lefevre, I. Ciofini, Acetylacetone, an Interesting Anchoring Group for ZnO-Based Organic− Inorganic Hybrid Materials: A Combined Experimental and Theoretical Study, Langmuir 2011, 27, 3442. (DOI: 10.1021/la103634v)
  • V.-M. Guérin, C. Magne, Th. Pauporté, T. Le Bahers, J. Rathousky, Electrodeposited nanoporous versus nanoparticulate ZnO films of similar roughness for dye-sensitized solar cell applications, ACS Appl. Mater. Inter. 2010, 2, 3677. (DOI: 10.1021/am1008248)
  • T. Le Bahers, S. Di Tommaso, C. Peltier, G. Fayet, R. Giacovazzi, V. Tognetti, A. Prestiani, F. Labat, Acridine orange in a pumpkin-shaped macrocycle: Beyond solvent effects in the UV–visible spectra simulation of dyes, J. Mol. Mod.:THEOCHEM 2010, 954, 45. (DOI: 10.1016/j.theochem.2010.01.031)
  • T. Le Bahers, C. Adamo, I. Ciofini, Photophysical Properties of 8-Hydroxyquinoline-5-sulfonic Acid as a Function of the pH: A TD-DFT Investigation, J. Phys. Chem. A 2010, 114, 5932. (DOI: 10.1021/jp1014498)
  • T. Le Bahers, F. Labat, Th. Pauporté, I. Ciofini, Effect of solvent and additives on the open-circuit voltage of ZnO-based dye-sensitized solar cells: a combined theoretical and experimental study, Phys. Chem. Chem. Phys. 2010, 12, 14710. (DOI: 10.1039/C004358c)
  • T. Le Bahers, C. Adamo, I. Ciofini, Theoretical determination of the pK a s of the 8-hydroxyquinoline-5-sulfonic acid: A DFT based approach, Chem. Phys. Lett. 2009, 472, 30. (DOI: 10.1016/j.cplett.2009.02.072)
  • T. Le Bahers, Th. Pauporté, G. Scalmani, C. Adamo, I. Ciofini, A TD-DFT investigation of ground and excited state properties in indoline dyes for dye-sensitized solar cells, Phys. Chem. Chem. Phys. 2009, 11, 11276. (DOI: 10.1039/B914626)




  • T. Le Mercier, P. Barboux, T. Le Bahers, Mixed oxides and sulfides of bismuth and copper for photovoltaic use, PCT WO2015/150591 A1, published the 8th October 2015
  • T. Le Mercier, P. Barboux, T. Le Bahers, Mixed oxides and sulfides of bismuth and silver for photovoltaic use, PCT WO2015/150592 A1, published the 8th October 2015
  • T. Le Mercier, P. Barboux, T. Le Bahers, Mixed bismuth and copper oxides and sulfides for photovoltaic use, PCT WO2014/049172 A2, published the 3rd April 2014