Chrono-environnement - UMR 6249
Campus de la Bouloie
16 rue de Gray
25030 Besançon
Laura Le Bras
Assistant Professor
POLLUTION
laura.le_bras@-Code to remove to avoid SPAM-univ-fcomte.fr
+ 33 (0)3 81 66 65 21, room 307K
Molecular dynamics, (TD-)DFT, complex systems, environmental effects, luminescence properties, supramolecular chemistry
As a theoretical chemist by training, my research focuses on the following themes:
- The modulation of luminescence properties due to the environment (solid, aggregate, solution) or the structure.
- the self-assembly processes of organic molecules or proteins
- Protein-ligand interactions
To do this, I use molecular modelling (molecular dynamics) and quantum chemistry (DFT and TD-DFT) tools, which enable me to study systems ranging from small molecules to protein aggregates and to derive parameters and properties of interest.
Journal articles
2023
- ref_biblio
- Tárcius Ramos, Laura Le Bras, Yves Dory, Benoît Champagne. Second Harmonic Generation Signatures of Supramolecular Assemblies Based on Amide Moieties. ChemPhysChem, 2023, 23 (36), pp.20453-20465. ⟨10.1002/cphc.202300150⟩. ⟨hal-03572707⟩
- Accès au bibtex
2022
- ref_biblio
- Amine Garci, Seifallah Abid, Arthur David, Marcos Codesal, Luka Đorđević, et al.. Aggregation‐Induced Emission and Circularly Polarized Luminescence Duality in Tetracationic Binaphthyl‐Based Cyclophanes. Angewandte Chemie International Edition, 2022, 61 (40), ⟨10.1002/anie.202208679⟩. ⟨hal-04232317⟩
- Accès au bibtex
2021
- ref_biblio
- Laura Le Bras, Yves Dory, Benoît Champagne. Computational prediction of the supramolecular self-assembling properties of organic molecules: the role of conformational flexibility of amide moieties. Physical Chemistry Chemical Physics, 2021, 23 (36), pp.20453-20465. ⟨10.1039/D1CP02675E⟩. ⟨hal-04232318⟩
- Accès au bibtex
- ref_biblio
- Laure Thieulloy, Laura Le Bras, Benoît Zumer, Juan Sanz García, Claire Lemarchand, et al.. Aggregation‐Induced Emission: A Challenge for Computational Chemistry Taking TPA‐BMO as an Example**. ChemPhysChem, 2021, 22 (17), pp.1802-1816. ⟨10.1002/cphc.202100239⟩. ⟨hal-03576875⟩
- Accès au bibtex
2020
- ref_biblio
- Laura Le Bras, Roxanne Berthin, Ismaïl Hamdi, Maroua Louati, Stéphane Aloïse, et al.. Understanding the properties of dithienylethenes functionalized for supramolecular self-assembly: a molecular modeling study. Physical Chemistry Chemical Physics, 2020, 22 (13), pp.6942-6952. ⟨10.1039/C9CP06590C⟩. ⟨hal-04232321⟩
- Accès au bibtex
2019
- ref_biblio
- Laura Le Bras, Karen Chaitou, Stéphane Aloïse, Carlo Adamo, Aurélie Perrier. Aggregation-caused quenching versus crystallization induced emission in thiazolo[5,4- b ]thieno[3,2- e ]pyridine (TTP) derivatives: theoretical insights. Physical Chemistry Chemical Physics, 2019, 21 (1), pp.46-56. ⟨10.1039/C8CP04730H⟩. ⟨hal-03573516⟩
- Accès au bibtex
2018
- ref_biblio
- I. Hamdi, G. Buntinx, O. Poizat, A. Perrier, L. Le Bras, et al.. Excited-State Dynamics of Dithienylethenes Functionalized for Self-Supramolecular Assembly. Journal of Physical Chemistry A, 2018, 122 (14), pp.3572 - 3582. ⟨10.1021/acs.jpca.7b10767⟩. ⟨hal-01809863⟩
- Accès au bibtex
2016
- ref_biblio
- M. El Sayed Moussa, S. Evariste, H.-L. Wong, L. Le Bras, Claire Roiland, et al.. A solid state highly emissive Cu(i) metallacycle: promotion of cuprophilic interactions at the excited states. Chemical Communications, 2016, 52 (76), pp.11370-11373. ⟨10.1039/C6CC06613E⟩. ⟨hal-01367375⟩
- Accès au bibtex
2015
- ref_biblio
- Plinio Cantero-Lopez, Laura Le Bras, Dayan Paez-Hernandez, Ramiro Arratia-Pérez. The role of the [CpM(CO)2](-) chromophore in the optical properties of the [Cp2ThMCp(CO)2](+) complexes, where M = Fe, Ru and Os. A theoretical view. Dalton Transactions, 2015, 44 (46), pp.20004-20010. ⟨10.1039/C5DT03121D⟩. ⟨hal-01231153⟩
- Accès au bibtex
Theses
2019
- ref_biblio
- Laura Le Bras. Etude théorique de processus photoinduits sous contraintes. Autre. Université Paris sciences et lettres, 2019. Français. ⟨NNT : 2019PSLEC010⟩. ⟨tel-03205908⟩
- Accès au texte intégral et bibtex