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Inorganic Chemistry|December 16, 2016
Modeling the Photochromism of S-Doped Sodalites Using DFT, TD-DFT, and SAC-CI MethodsAntton Curutchet, Tangui Le BahersThe Journal of Physical Chemistry. A|April 21, 2010
Photophysical properties of 8-hydroxyquinoline-5-sulfonic acid as a function of the pH: a TD-DFT investigationTangui Le Bahers, Carlo Adamo, Ilaria CiofiniPhysical Chemistry Chemical Physics : PCCP|October 17, 2022
Tailoring the optoelectronic properties and dielectric profiles of few-layer S-doped MoO3 and O-doped MoS2 nanosheets: a first-principles studyMasoud Shahrokhi, Tangui Le Bahers, Pascal RaybaudPhysical Chemistry Chemical Physics : PCCP|January 14, 2022
Electronic structures of the MoS2/TiO2 (anatase) heterojunction: influence of physical and chemical modifications at the 2D- or 1D-interfacesRémi Favre, Pascal Raybaud, Tangui Le BahersACS Applied Materials & Interfaces|July 26, 2021
2D MoO3-S/MoS2 van der Waals Assembly: A Tunable Heterojunction with Attractive Properties for PhotocatalysisMasoud Shahrokhi, Pascal Raybaud, Tangui Le BahersJournal of Chemical Theory and Computation|November 26, 2015
A Qualitative Index of Spatial Extent in Charge-Transfer ExcitationsTangui Le Bahers, Carlo Adamo, Ilaria CiofiniPhysical Chemistry Chemical Physics : PCCP|March 20, 2012
What is the "best" atomic charge model to describe through-space charge-transfer excitations?Denis Jacquemin, Tangui Le Bahers, Carlo Adamo, et al.Physical Chemistry Chemical Physics : PCCP|February 7, 2014
The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexesTangui Le Bahers, Eric Brémond, Ilaria Ciofini, et al.Accounts of Chemical Research|April 14, 2012
First-principles modeling of dye-sensitized solar cells: challenges and perspectivesFrédéric Labat, Tangui Le Bahers, Ilaria Ciofini, et al.Physical Chemistry Chemical Physics : PCCP|October 16, 2010
Effect of solvent and additives on the open-circuit voltage of ZnO-based dye-sensitized solar cells: a combined theoretical and experimental studyTangui Le Bahers, Frédéric Labat, Thierry Pauporté, et al.Pageof 5