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Tangui Le Bahers

12
Documents
Identifiants chercheurs
  • IdHAL tangui-le-bahers

Présentation

Publications

758538

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⟩
Article dans une revue hal-01234580v1

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 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
Journal of Physical Chemistry Letters, 2013, 4 (6), pp.1044-1050. ⟨10.1021/jz400046p⟩
Article dans une revue hal-01121457v1

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

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 (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⟩
Article dans une revue hal-02142689v1

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

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

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

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 hal-01899211v1

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