Elaboration de méthodes de chimie quantique pour prédire et interpreter les spectres vibrationnels de molécules à l’état excité

LOUANT, ORIAN (PI)
Champagne, Benoit (Supervisor)
Liegeois, Vincent (Supervisor)

Project: PHD

Status	Finished
Effective start/end date	1/10/14 → 30/09/18

3 Article

Investigation of the Electronic Excited-State Equilibrium Geometries of Three Molecules Undergoing ESIPT: A RI-CC2 and TDDFT Study
Louant, O., Champagne, B. & Liégeois, V., 1 Feb 2018, In: The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory. 122, 4, p. 972-984 13 p., DOI: 10.1021/acs.jpca.7b10881.
Research output: Contribution to journal › Article › peer-review

Open Access
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Predicting Keto–Enol Equilibrium from Combining UV/Visible Absorption Spectroscopy with Quantum Chemical Calculations of Vibronic Structures for Many Excited States: A Case Study on Salicylideneanilines
Zutterman, F., Louant, O., Mercier, G., Leyssens, T. & Champagne, B., 21 Jun 2018, In: The Journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory. 122, 24, p. 5370-5374 5 p.
Research output: Contribution to journal › Article › peer-review
Faraday Effect in Stacks of Aromatic Molecules
Louant, O., Liégeois, V., Verbiest, T., Persoons, A. & Champagne, B., 5 Jul 2017, In: Journal of Physical Chemistry C: Nanomaterials and interfaces. 121, 28, p. 15348-15352 5 p.
Research output: Contribution to journal › Article › peer-review

2 Finished

PAI n°P7/05 - FS2: Functional Supramolecular Systems (FS2)
CHAMPAGNE, B. (CoI), De Vos, D. (PI), Van der Auweraer, M. (CoI), Jérôme, C. (CoI), Lazzaroni, R. (CoI), Marin, G. (CoI), Jonas, A. (CoI), Du Prez, F. (CoI), Vanderzande, D. (CoI), Van Tendeloo, G. (CoI), Van Speybroeck, V. (CoI), NENON, S. (Researcher) & STAELENS, N. (Researcher)
1/04/12 → 30/09/17
Project: Research
consortium des équipements de calcul intensif
Champagne, B. (CoI)
1/01/11 → 31/12/22
Project: Research

High Performance Computing Technology Platform
Champagne, B. (Manager)
Technological Platform High Performance Computing
Facility/equipment: Technological Platform