Tangui Le Bahers

120

Documents

Researcher identifiers

tangui-le-bahers
0000-0003-2166-081X
IdRef : 15818078X

Presentation

Publications

	Imidazo[1,2-a]pyridine and Imidazo[1,5-a]pyridine: Electron Donor Groups in the Design of D–π–A Dyes Léa Valla , Delphine Pitrat , Jean-Christophe Mulatier , Tangui Le Bahers , Erwann Jeanneau Journal of Organic Chemistry, 2024, 89 (12), pp.8407 - 8419. ⟨10.1021/acs.joc.4c00232⟩ Journal articles hal-04673652v1
	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, inPress, ⟨10.1002/jcc.27288⟩ Journal articles hal-04500816v1
	Radical‐Formation Management: Towards Aza‐Analogues of the Benzothioxanthene Imide Darío Puchán Sánchez , Pierre Josse , Monika Mutovska , Benjamin Siegler , Magali Allain ChemistryEurope, 2023, 2 (1), pp.6264-6285. ⟨10.1002/ceur.202300071⟩ Journal articles hal-04500800v1
	Highly Tuneable Photochromic Sodalites for Dosimetry, Security Marking and Imaging Hannah Charlotte Byron , Claudia Swain , Pyry Paturi , Pauline Colinet , Raphaël Rullan Advanced Functional Materials, 2023, 33 (42), pp.6264-6285. ⟨10.1002/adfm.202303398⟩ Journal articles hal-04281956v1
	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⟩ Journal articles hal-04279589v1
	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 Nucleic Acids Research, 2023, 51 (12), pp.6264-6285. ⟨10.1093/nar/gkad365⟩ Journal articles hal-04247125v1
	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⟩ Journal articles hal-04281951v1
	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⟩ Journal articles hal-03586087v1
	Sensitive 1,1-dicyanovinyl push-pull dye for primary amine sensing in solution by fluorescence Lulu Bu , Maxime Rémond , Pauline Colinet , Erwan Jeanneau , Tangui Le Bahers Dyes and Pigments, 2022, 202, pp.110258. ⟨10.1016/j.dyepig.2022.110258⟩ Journal articles hal-03795976v1
	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 Materials Chemistry Frontiers, 2022, 6 (14), pp.1912-1919. ⟨10.1039/D2QM00299J⟩ Journal articles hal-03821177v1
	The structural origin of the efficient photochromism in natural minerals Pauline Colinet , Hannah Byron , Sami Vuori , Juha-Pekka Lehtiö , Pekka Laukkanen Proceedings of the National Academy of Sciences of the United States of America, 2022, 119 (23), ⟨10.1073/pnas.2202487119⟩ Journal articles hal-03821181v1
	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 Communications Chemistry, 2022, 5 (1), pp.142. ⟨10.1038/s42004-022-00752-x⟩ Journal articles hal-03945771v1
	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⟩ Journal articles hal-03868240v1
	Reusable radiochromic hackmanite with gamma exposure memory Sami Vuori , Pauline Colinet , Juha-Pekka Lehtiö , Arnaud Lemiere , Isabella Norrbo Materials Horizons, 2022, ⟨10.1039/D2MH00593J⟩ Journal articles hal-03821163v1
	Phosphine-based push-pull AIE fluorophores: Synthesis, photophysical properties, and TD-DFT studies Maxime Rémond , Pauline Colinet , Erwan Jeanneau , Tangui Le Bahers , Chantal Andraud Dyes and Pigments, 2021, 193 (1), pp.109485. ⟨10.1016/j.dyepig.2021.109485⟩ Journal articles hal-03821202v1
	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 Nature Communications, 2021, 12, pp.3485. ⟨10.1038/s41467-021-23791-9⟩ Journal articles hal-03258720v1
	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 Nanoscale, 2021, 13, pp.13795 - 13808. ⟨10.1039/d1nr02855c⟩ Journal articles hal-03590673v1
	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 Angewandte Chemie International Edition, 2021, 60 (5), pp.2446-2454. ⟨10.1002/anie.202011770⟩ Journal articles hal-03434235v1
	What does graphitic carbon nitride really look like? Sigismund Melissen , Tangui Le Bahers , Philippe Sautet , Stephan Steinmann Physical Chemistry Chemical Physics, 2021, 23 (4), pp.2853-2859. ⟨10.1039/D0CP06063A⟩ Journal articles hal-03175977v1
	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 Journal of Physical Chemistry B, 2021, 125 (30), pp.8572-8580. ⟨10.1021/acs.jpcb.1c05082⟩ Journal articles hal-03407511v1
	Detection of X‐Ray Doses with Color‐Changing Hackmanites: Mechanism and Application Sami Vuori , Pauline Colinet , Isabella Norrbo , Ralph Steininger , Timo Saarinen Advanced Optical Materials, 2021, 9 (20), pp.2100762. ⟨10.1002/adom.202100762⟩ Journal articles 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⟩ Journal articles hal-03353918v1
	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 Inorganic Chemistry, 2021, 60 (60), pp.21. ⟨10.1021/acs.inorgchem.1c01986⟩ Journal articles hal-03407500v1
	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 Journal of Organic Chemistry, 2021, 86 (8), pp.5901-5907. ⟨10.1021/acs.joc.1c00318⟩ Journal articles hal-03389384v1
	Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization Curutchet Antton , Pauline Colinet , Carine Michel , Stephan N. Steinmann , Tangui Le Bahers Physical Chemistry Chemical Physics, 2020, ⟨10.1039/D0CP00281J⟩ Journal articles hal-02519600v1
	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⟩ Journal articles hal-03821222v1
	Hackmanite—The Natural Glow-in-the-Dark Material Cecilia Agamah , Sami Vuori , Pauline Colinet , Isabella Norrbo , José Miranda de Carvalho Chemistry of Materials, 2020, 32 (20), pp.8895-8905. ⟨10.1021/acs.chemmater.0c02554⟩ Journal articles hal-03821217v1
	2D Host-Guest Supramolecular Chemistry for on-Monolayer Graphene Emitting Platform Byeonggwan Kim , Cheolhyun Cho , Imad Arfaoui , Céline Paris , Christophe Petit Materials Horizons, 2020, 7 (10), pp.2741-2748. ⟨10.1039/D0MH00950D⟩ Journal articles hal-02975330v1
	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⟩ Journal articles hal-03110777v1
	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 Physical Chemistry Chemical Physics, 2020, 22, pp.12373-12381. ⟨10.1039/D0CP01072C⟩ Journal articles hal-02888752v1
	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 ACS Applied Materials & Interfaces, 2020, ⟨10.1021/acsami.0c15810⟩ Journal articles hal-03044490v1
	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 Journal of Catalysis, 2019, 376, pp.180-190. ⟨10.1016/j.jcat.2019.06.045⟩ Journal articles hal-02391465v1
	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⟩ Journal articles 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⟩ Journal articles hal-02099424v1
	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 Chemistry - A European Journal, 2019, 25 (38), pp.9026-9034. ⟨10.1002/chem.201901047⟩ Journal articles 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⟩ Journal articles 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⟩ Journal articles hal-01848930v1
	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 Sustainable Energy & Fuels, 2018, 2 (9), pp.2044 - 2052. ⟨10.1039/C8SE00272J⟩ Journal articles hal-01889519v1
	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 Materials Horizons, 2018, 5 (3), pp.569 - 576. ⟨10.1039/C8MH00308D⟩ Journal articles 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 Chemistry of Materials, 2018, 30 (13), pp.4253 - 4262. ⟨10.1021/acs.chemmater.8b00740⟩ Journal articles hal-01889570v1
	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 Physical Chemistry Chemical Physics, 2018, 20 (5), pp.3768 - 3783. ⟨10.1039/C7CP06535C⟩ Journal articles hal-01848949v1
	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⟩ Journal articles hal-01889562v1
	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⟩ Journal articles hal-01531570v1
	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⟩ Journal articles hal-01889554v1
	Photophysical Properties of SrTaO₂N 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 Chemistry of Materials, 2017, 29 (9), pp.3989-3998. ⟨10.1021/acs.chemmater.7b00414⟩ Journal articles hal-01532173v1
	Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties Amal Baqais , Antton Curutchet , Ahmed Ziani , Hassan Ait Ahsaine , Philippe Sautet Chemistry of Materials, 2017, 29 (20), pp.8679 - 8689. ⟨10.1021/acs.chemmater.7b02664⟩ Journal articles hal-01889549v1
	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 ACS Applied Materials & Interfaces, 2016, 8 (27), pp.17047 - 17059. ⟨10.1021/acsami.6b02936⟩ Journal articles hal-01378703v1
	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⟩ Journal articles 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 Bahers Journal of Physical Chemistry C, 2016, 120 (43), pp.24521 - 24532. ⟨10.1021/acs.jpcc.6b05794⟩ Journal articles 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 Marrot Inorganic Chemistry, 2016, 55, pp.9586-9595. ⟨10.1021/acs.inorgchem.6b01253⟩ Journal articles hal-01407814v1
	Structure of Titan's Evaporites Daniel Cordier , Thomas Cornet , J.W. Barnes , S.M. Mackenzie , Tangui Le Bahers Icarus, 2016, 270, pp.41-56. ⟨10.1016/j.icarus.2015.12.034⟩ Journal articles 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 ACS Catalysis, 2016, 6 (7), pp.4117-4126. ⟨10.1021/acscatal.6b00508⟩ Journal articles hal-01531511v1
	Characterization and charge transfer properties of organic BODIPY dyes integrated in TiO2 nanotubes based Dye-sensitized Solar Cells Gonzalez-Valls Irene , Antoine Mirloup , Tangui Le Bahers , Nicolas Keller , Thomas Cottineau RSC Advances, 2016, 6, pp.91529-91540. ⟨10.1039/C6RA14152H⟩ Journal articles hal-01531562v1
	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⟩ Journal articles hal-01531568v1
	Unveiling nickelocene bonding to a noble metal surface Nicolas Bachellier , Maider Ormaza , Faraggi Marisa , Verlhac B. , Martin Vérot Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2016, 93, pp.195403. ⟨10.1103/PhysRevB.93.195403⟩ Journal articles hal-01531559v1
	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⟩ Journal articles 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 Cottineau RSC Advances, 2016, 6 (94), pp.91529-91540. ⟨10.1039/C6RA14152H⟩ Journal articles hal-02384160v1
	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⟩ Journal articles hal-01234581v1
	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 Chemistry of Materials, 2015, 27 (24), pp.8237-8247. ⟨10.1021/acs.chemmater.5b02974⟩ Journal articles hal-01282423v1
	Assembly of Ferrocene Molecules on Metal Surfaces Revisited Maider Ormaza , Paula Abufager , Nicolas Bachellier , Roberto Robles , Martin Verot Journal of Physical Chemistry Letters, 2015, 6 (3), pp.395. ⟨10.1021/jz5026118⟩ Journal articles hal-01121496v1
	Dissolution on Titan and on Earth: Towards the age of Titan's landscapes Thomas Cornet , Daniel Cordier , T. Le Bahers , Olivier Bourgeois , Cyril Fleurant Journal of Geophysical Research. Planets, 2015, 120 (6), pp.1044-1074. ⟨10.1002/2014JE004738⟩ Journal articles hal-01149012v1
	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⟩ Journal articles hal-01121463v1
	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 Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2015, pp.108-114. ⟨10.1016/j.susc.2014.12.011⟩ Journal articles hal-01121466v1
	Exploring excited states using Time Dependent Density Functional Theory and density-based indexes Carlo Adamo , T. Le Bahers , Marika Savarese , Liam Wilbraham , Gregorio García Coordination Chemistry Reviews, 2015, 304-305, ⟨10.1016/j.ccr.2015.03.027⟩ Journal articles hal-01234580v1
	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⟩ Journal articles hal-01234586v1
	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⟩ Journal articles hal-01241527v1
	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⟩ Journal articles hal-01121458v1
	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⟩ Journal articles hal-01121461v1
	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⟩ Journal articles hal-01121460v1
	Modeling Dye-Sensitized Solar Cells: From Theory to Experiment T. Le Bahers , Thierry Pauporté , Philippe P. Lainé , Frédéric Labat , Carlo Adamo Journal of Physical Chemistry Letters, 2013, 4 (6), pp.1044-1050. ⟨10.1021/jz400046p⟩ Journal articles 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⟩ Journal articles 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⟩ Journal articles 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⟩ Journal articles hal-01899234v1
	Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory (vol 116, pg 11946, 2012) Ilaria Ciofini , Tangui Le Bahers , Carlo Adamo , Fabrice Odobel , Denis Jacquemin Journal of Physical Chemistry C, 2012, 116 (27), pp.14736. ⟨10.1021/jp305679d⟩ Journal articles hal-02142689v1
	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⟩ Journal articles hal-01899209v1
	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⟩ Journal articles hal-01899235v1
	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⟩ Journal articles 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⟩ Journal articles hal-01899368v1
	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⟩ Journal articles hal-01899227v1
	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⟩ Journal articles hal-01899238v1
	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 Journal of Molecular Structure: THEOCHEM, 2010, 954 (1-3), pp.45 - 51. ⟨10.1016/j.theochem.2010.01.031⟩ Journal articles hal-01899220v1
	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⟩ Journal articles hal-01121456v1
	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⟩ Journal articles hal-01899213v1
	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⟩ Journal articles hal-01899219v1
	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⟩ Journal articles hal-01899211v1

	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 Conference papers 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 International Workshops on Nano and Bio Photonics, Sep 2019, Saint Nectaire, France Conference papers hal-02357973v1
	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 Conference papers hal-02145451v1
	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 Conference papers hal-02074845v1
	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 Conference papers 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 International Conference on Advanced Materials and Processes for Environment, Energy and Health, Oct 2018, Montréal, Canada Conference papers hal-02074839v1
	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 Conference papers hal-02074836v1
	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 Conference papers hal-02074837v1
	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 Conference papers hal-02074858v1
	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 Conference papers hal-02077762v1
	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 Conference papers 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 Conference papers hal-02074834v1
	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 Conference papers hal-02074848v1
	Investigation of electronic properties of photochromic sodalite by DFT/TD-DFT calculations. Tangui Le Bahers , Curutchet Antton Multi-Responsive Photochromes, Apr 2016, Nantes, France Conference papers hal-02074847v1
	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 Conference papers hal-02074842v1
	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 Conference papers hal-02074850v1
	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 Conference papers hal-02074843v1
	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 Conference papers 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 Conference papers hal-02074853v1
	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 Conference papers hal-02076130v1
	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 Conference papers 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 European Geosciences Union General Assembly 2014, Apr 2014, Vienna, Austria Conference papers 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 Rérat Les Rencontres Scienfitiques d'IFP Energies nouvelles, Mar 2014, Solaize, France Conference papers hal-02074841v1
	Karstification processes on Titan and on Earth: Denudation rates and timescales T. Cornet , Daniel Cordier , T. Le Bahers , Olivier Bourgeois , Cyril Fleurant European Planetary Science Congress 2014, Sep 2014, Cascais, Portugal Conference papers hal-01061021v1
	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 SPIE OPTO, 2013, San Francisco, France. ⟨10.1117/12.2003906⟩ Conference papers hal-01899201v1
	Toward blue emission in ZnO based LED Bruno Viana , Klaus Streubel , Heonsu Jeon , Thierry Pauporte , Oleg Lupan SPIE OPTO, 2012, San Francisco, Cuba. ⟨10.1117/12.909871⟩ Conference papers hal-01899247v1

	Modeling the Photochromism of Sulphur-Doped Sodalites using DFT, TDDFT and SAC-CI methods. Tangui Le Bahers , Curutchet Antton EMRS, Mar 2018, Strasbourg, France Conference poster hal-02073533v1
	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 Conference poster hal-02076195v1
	A combined experimental and theoretical study of the photophysical performance of SrTaO₂N thin films Ahmed Ziani , Claire Le Paven , Laurent Le Gendre , Florent Marlec , Ratiba Benzerga 9th International Symposium on Nitrides and Related Materials (ISNT2017), Aug 2017, Sapporo, Japan Conference poster hal-01588053v1
	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 Conference poster hal-02073958v1
	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 Conference poster 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 Conference poster 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 Conference poster hal-02074855v1

	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 : ⟩ Theses pastel-00661405v1

	Photo-Induced Phenomena from the Quantum Chemist Point of View Tangui Le Bahers Theoretical and/or physical chemistry. Université Claude Bernard Lyon 1, 2018 Habilitation à diriger des recherches tel-02073756v1

Tangui Le Bahers

Presentation

Publications

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

Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite

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

Highly Tuneable Photochromic Sodalites for Dosimetry, Security Marking and Imaging

Engineering aluminosilicate's photochromism by quantum chemistry

A new G-quadruplex-specific photosensitizer inducing genome instability in cancer cells by triggering oxidative DNA damage and impeding replication fork progression

New shades of photochromism – yellow sodalites for the detection of blue light

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

Sensitive 1,1-dicyanovinyl push-pull dye for primary amine sensing in solution by fluorescence

Thiochromenocarbazole imide: a new organic dye with first utility in large area flexible electroluminescent devices

The structural origin of the efficient photochromism in natural minerals

Site-selected thionated benzothioxanthene chromophores as heavy-atom-free small-molecule photosensitizers for photodynamic therapy

Tailoring the optoelectronic properties and dielectric profiles of few-layer S-doped MoO3 and O-doped MoS2 nanosheets: a first-principles study

Reusable radiochromic hackmanite with gamma exposure memory

Phosphine-based push-pull AIE fluorophores: Synthesis, photophysical properties, and TD-DFT studies

Spin-orbital coupling and slow phonon effects enabled persistent photoluminescence in organic crystal under isomer doping

Light-induced in situ chemical activation of a fluorescent probe for monitoring intracellular G-quadruplex structures

σ‐Conjugation and H‐Bond‐Directed Supramolecular Self‐Assembly: Key Features for Efficient Long‐Lived Room Temperature Phosphorescent Organic Molecular Crystals

What does graphitic carbon nitride really look like?

Exploring the Concept of Dimerization-Induced Inter System Crossing: at the Origins of Spin-Orbit Coupling Selection Rules

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

2D MoO3-xSx/MoS2 van der Waals Assembly: a Tunable Heterojunction with Attractive Properties for Photocatalysis

Tuning the excited state properties of [2.2]paracyclophane-based antennas to ensure efficient sensitization of lanthanide ions or singlet oxygen generation

Investigation of the K 4 [Fe(CN) 6 ] mediated mono-and bispalladium-catalyzed cyanation of the benzothioxanthene core

Two-sites are better than one: revisiting the OER mechanism on CoOOH by DFT with electrode polarization

On the Spectroscopic Modeling of Localized Defects in Sodalites by TD-DFT

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

2D Host-Guest Supramolecular Chemistry for on-Monolayer Graphene Emitting Platform

On the understanding of the optoelectronic properties of S-doped MoO 3 and O-doped MoS 2 bulk systems: a DFT perspective

Theoretical and experimental investigation on the intersystem crossing kinetics in benzothioxanthene imide luminophores, and their dependence on substituent effects

Two-Photon Absorbing AIEgens: Influence of Stereoconfiguration on Their Crystallinity and Spectroscopic Properties and Applications in Bioimaging

Catalytic consequences of ultrafine Pt clusters supported on SrTiO3 for photocatalytic overall water splitting

Combined Theoretical and Exprimental Chracterization of Semicondcutors for Photoelectrocatalytic Applications

Optoelectronic Structure and Photocatalytic Applications of Na(Bi,La)S2 Solid Solutions with Tunable Bandgaps

A “Multi‐Heavy‐Atom” Approach Toward Biphotonic Photosensitizers With Improved Singlet Oxygen Generation Properties

Full in silico DFT characterization of lanthanum and yttrium based oxynitride semiconductors for solar fuels

Photophysical insights on the influence of excited states reorganization processes on the visible and near infra-red luminescence of two-photon quadrupolar chromophores

Contribution of electrolyte in nanoscale electrolysis of pure and buffered water by particulate photocatalysis

Solar UV index and UV dose determination with photochromic hackmanites: from the assessment of the fundamental properties to the device

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

A combined theoretical and experimental investigation on the influence of the bromine substitution pattern on the photophysics of conjugated organic chromophores

Diffusion Kinetics of Gold and Copper Atoms on Pristine and Reduced Rutile TiO 2 (110) Surfaces

Challenges in Calculating the bandgap of Triazine-Based Carbon Nitride Structures

Ab initio assessment of Bi 1−x RE x CuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splitting

Photophysical Properties of SrTaO2N Thin Films and Influence of Anion Ordering: A Joint Theoretical and Experimental Investigation

Bismuth Silver Oxysulfide for Photoconversion Applications: Structural and Optoelectronic Properties

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

Intramelcular Photoinduced Charge Transfert in Visual Retinal Chromophore Mimics: Electron Density Based Indices at the DFT and post-HF Levels

How Should Iron and Titanium be Combined in Oxides to Improve Photoelectrochemical Properties?

A carbazole-substituted iridium complex as a solid state emitter for two-photon intravital imaging

Structure of Titan's Evaporites

Enhanced kinetics of hole transfer and electrocatalysis during photocatalytic oxygen evolution by cocatalyst tuning

Characterization and charge transfer properties of organic BODIPY dyes integrated in TiO2 nanotubes based Dye-sensitized Solar Cells

DFT Perspective on the Thermochemistry of Carbon Nitride Synthesis

Unveiling nickelocene bonding to a noble metal surface

Modelling the S-Doped Sodalites Using DFT, TD-DFT and SAC-CI Methods

Characterization and charge transfer properties of organic BODIPY dyes integrated in TiO 2 nanotube based dye-sensitized solar cells

Assessing the Use of BiCuOS for Photovoltaic Application: From DFT to Macroscopic Simulation

Dendritic Tip-on Polytriazine-Based Carbon Nitride Photocatalyst with High Hydrogen Evolution Activity

Assembly of Ferrocene Molecules on Metal Surfaces Revisited

Dissolution on Titan and on Earth: Towards the age of Titan's landscapes

Electronic properties of PbX3CH3NH3 (X = Cl, Br, I) compounds for photovoltaic and photocatalytic applications

Scrutinizing individual CoTPP molecule adsorbed on coinage metal surfaces from the interplay of STM experiment and theory

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

Electronic structure and photocatalytic activity of wurtzite Cu–Ga–S nanocrystals and their Zn substitution

Relationship between Carbon Nitride Structure and Exciton Binding Energies: A DFT Perspective

The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes

In silico assessment of the HPLC–UV response coefficients

Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT

Modeling Dye-Sensitized Solar Cells: From Theory to Experiment

First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives

Promising anchoring groups for ZnO-based hybrid materials: A periodic density functional theory investigation

What is the “best” atomic charge model to describe through-space charge-transfer excitations?

Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory (vol 116, pg 11946, 2012)

Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory

Wavelength-Emission Tuning of ZnO Nanowire-Based Light-Emitting Diodes by Cu Doping: Experimental and Computational Insights

Acetylacetone, an Interesting Anchoring Group for ZnO-Based Organic−Inorganic Hybrid Materials: A Combined Experimental and Theoretical Study

Photophysical Properties of SrTaO₂N Thin Films and Influence of Anion Ordering: A Joint Theoretical and Experimental Investigation

A combined experimental and theoretical study of the photophysical performance of SrTaO₂N thin films