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Exploring excited states using Time Dependent Density Functional Theory and density-based indexes
Carlo Adamo
,
T. Le Bahers
,
Marika Savarese
,
Liam Wilbraham
,
Gregorio García
Article dans une revue
hal-01234580v1
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In silico assessment of the HPLC–UV response coefficients
Eric Brémond
,
T. Le Bahers
,
Gino Ricci
,
Ilaria Ciofini
,
Carlo Adamo
Article dans une revue
hal-01121461v1
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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
Article dans une revue
hal-01121458v1
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Modeling Dye-Sensitized Solar Cells: From Theory to Experiment
T. Le Bahers
,
Thierry Pauporté
,
Philippe P. Lainé
,
Frédéric Labat
,
Carlo Adamo
Article dans une revue
hal-01121457v1
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Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory
Ilaria Ciofini
,
Tangui Le Bahers
,
Carlo Adamo
,
Fabrice Odobel
,
Denis Jacquemin
Article dans une revue
hal-01899209v1
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First-Principles Modeling of Dye-Sensitized Solar Cells: Challenges and Perspectives
Frédéric Labat
,
Tangui Le Bahers
,
Ilaria Ciofini
,
Carlo Adamo
Article dans une revue
hal-01899241v1
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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
Article dans une revue
hal-02142689v1
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What is the “best” atomic charge model to describe through-space charge-transfer excitations?
Denis Jacquemin
,
Tangui Le Bahers
,
Carlo Adamo
,
Ilaria Ciofini
Article dans une revue
hal-01899234v1
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A Qualitative Index of Spatial Extent in Charge-Transfer Excitations
Tangui Le Bahers
,
Carlo Adamo
,
Ilaria Ciofini
Article dans une revue
hal-01899238v1
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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
Article dans une revue
hal-01899213v1
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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
Article dans une revue
hal-01899211v1
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