Laura LE BRAS

Chrono-environnement - UMR 6249 CNRS/UFC
Campus de la Bouloie
16 rue de Gray
25030 Besançon cedex

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

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Adèle Gapin, Arthur David, Magali Allain, Dorian Masson, Thomas Ave, et al.. Synthesis of 1,6/7‐(NO 2 ) 2 ‐Perylenediimide and 1,6/7‐(NH 2 ) 2 ‐Perylenediimide as Regioisomerically Pure Materials**. Chemistry - A European Journal, 2023, 29 (33), ⟨10.1002/chem.202300652⟩. ⟨hal-04231810⟩
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https://hal.science/hal-04231810/file/Chemistry%20A%20European%20J%20-%202023%20-%20Gapin%20-%20Synthesis%20of%201%206%207%E2%80%90%20NO2%202%E2%80%90Perylenediimide%20and%201%206%207%E2%80%90%20NH2%202%E2%80%90Perylenediimide%20as.pdf BibTex
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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⟩
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2022

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Amine Garci, Arthur David, Laura Le Bras, Marco Ovalle, Seifallah Abid, et al.. Thermally Controlled Exciplex Fluorescence in a Dynamic Homo[2]catenane. Journal of the American Chemical Society, 2022, 144 (51), pp.23551-23559. ⟨10.1021/jacs.2c10591⟩. ⟨hal-04232313⟩
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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⟩
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2021

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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⟩
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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⟩
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2020

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Laura Le Bras, Claire Lemarchand, Stéphane Aloïse, Carlo Adamo, Nicolas Pineau, et al.. Modeling Photonastic Materials: A First Computational Study. Journal of Chemical Theory and Computation, 2020, 16 (11), pp.7017-7032. ⟨10.1021/acs.jctc.0c00762⟩. ⟨hal-04232320⟩
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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⟩
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2019

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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⟩
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Laura Le Bras, Carlo Adamo, Aurélie Perrier. In Silico Investigation of the Aggregation‐Caused Quenching: the “Tolane‐Based Molecule” Case. ChemPhotoChem, 2019, 3 (9), pp.794-803. ⟨10.1002/cptc.201900117⟩. ⟨hal-04232322⟩
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2018

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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⟩
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2017

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Laura Le Bras, Carlo Adamo, Aurélie Perrier. Modeling the Modulation of Emission Behavior in E/Z Isomers of Dipyrrolyldiphenylethene: From Molecules to Nanoaggregates. Journal of Physical Chemistry C, 2017, 121 (45), pp.25603-25616. ⟨10.1021/acs.jpcc.7b09310⟩. ⟨hal-04232324⟩
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2016

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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⟩
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2015

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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⟩
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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⟩
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https://pastel.hal.science/tel-03205908/file/2019PSLEC010_archivage.pdf BibTex