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Photostable orange-red fluorescent unsymmetrical diketopyrrolopyrrole–BF 2 hybrids

David Young , Mariusz Tasior , Adele D. Laurent , Łukasz Dobrzycki , Michał Cyrański et al.
Journal of Materials Chemistry C, 2020, 8 (23), pp.7708-7717. ⟨10.1039/D0TC01202E⟩
Journal articles hal-03006491v1

Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment

Denis Jacquemin , Eric A. Perpete , Adele D. Laurent , Xavier Assfeld , Carlo Adamo et al.
Physical Chemistry Chemical Physics, 2009, 11 (8), pp.1258-1262. ⟨10.1039/b817720a⟩
Journal articles istex hal-01389037v1

Designing Efficient Azobenzene and Azothiophene Nonlinear Optical Photochromes

Titouan Jaunet-Lahary , Agisilaos Chantzis , Kathy J. Chen , Adele D. Laurent , Denis Jacquemin et al.
Journal of Physical Chemistry C, 2014, 118 (49), pp.28831-28841. ⟨10.1021/jp510581m⟩
Journal articles hal-01389018v1

Theoretical spectroscopy of BASHY dyes

Adele D. Laurent , Boris Le Guennic , Denis Jacquemin
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2016, 135 (7), pp.173. ⟨10.1007/s00214-016-1930-9⟩
Journal articles hal-01357407v1

Imidacloprid and thiacloprid neonicotinoids bind more favourably to cockroach than to honeybee alpha 6 nicotinic acetylcholine receptor: Insights from computational studies

Balaji Selvam , Jérôme Graton , Adele D. Laurent , Zakaria Alamiddine , Monique Mathé-Allainmat et al.
Journal of Molecular Graphics and Modelling, 2015, 55, pp.1-12. ⟨10.1016/j.jmgm.2014.10.018⟩
Journal articles hal-01389003v1

Direct and Indirect Effects of Dispersion Interactions on the Electric Properties of Weakly Bound Complexes

Miroslav Medved , Simon Budzak , Adele D. Laurent , Denis Jacquemin
Journal of Physical Chemistry A, 2015, 119 (12), pp.3112-3124. ⟨10.1021/acs.jpca.5b00842⟩
Journal articles hal-01389006v1

Excited States of Ladder-Type pi-Conjugated Dyes with a Joint SOS-CIS(D) and PCM-TD-DFT Approach

Siwar Chibani , Adele D. Laurent , Boris Le Guennic , Denis Jacquemin
Journal of Physical Chemistry A, 2015, 119 (21, SI), pp.5417-5425. ⟨10.1021/jp509700c⟩
Journal articles hal-01389007v1
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Etude de phénomènes électroniques de macromolécules à l'aide de méthodes hybrides QM-MM

Adèle Laurent
Autre. Université Henri Poincaré - Nancy 1, 2010. Français. ⟨NNT : 2010NAN10075⟩
Theses tel-01748648v1

Photophysical Properties of Phenacylphenantridine Difluoroboranyls: Effect of Substituent and Double Benzannulation

Anna Grabarz , Beata Jędrzejewska , Anna Zakrzewska , Robert Zaleśny , Adele D. Laurent et al.
Journal of Organic Chemistry, 2017, 82 (3), pp.1529 - 1537. ⟨10.1021/acs.joc.6b02732⟩
Journal articles hal-01625526v1
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Investigation of Phospholipase Cγ1 Interaction with SLP76 Using Molecular Modeling Methods for Identifying Novel Inhibitors

Neha Tripathi , Iyanar Vetrivel , Stéphane Téletchéa , Mickael Jean , Patrick Legembre et al.
International Journal of Molecular Sciences, 2019, 20 (19), pp.E4721. ⟨10.3390/ijms20194721⟩
Journal articles hal-02307452v1

ESIPT or not ESIPT? Revisiting recent results on 2,1,3-benzothiadiazole under the TD-DFT light

Adele D. Laurent , Ymene Houari , Pedro H. P. R. Carvalho , Brenno A. D. Neto , Denis Jacquemin et al.
RSC Advances, 2014, 4 (27), pp.14189-14192. ⟨10.1039/c4ra00991f⟩
Journal articles hal-01389022v1

Molecular features and toxicological properties of four common pesticides, acetamiprid, deltamethrin, chlorpyriphos and fipronil

Emiliane Taillebois , Zakaria Alamiddine , Christine Brazier , Jérôme Graton , Adele D. Laurent et al.
Bioorganic and Medicinal Chemistry, 2015, 23 (7), pp.1540-1550. ⟨10.1016/j.bmc.2015.02.006⟩
Journal articles hal-01389010v1

First computational step towards the understanding of the antioxidant activity of the Phycocyanobilin:Ferredoxin Oxidoreductase in complex with biliverdin IX alpha

Jose P. Ceron-Carrasco , Denis Jacquemin , Adele D. Laurent
Computational and Theoretical Chemistry, 2016, 1077 (SI), pp.58-64. ⟨10.1016/j.comptc.2015.10.018⟩
Journal articles hal-01388994v1

Determining the most promising anchors for CuSCN: ab initio insights towards p-type DSSCs

Kathy J. Chen , Adele D. Laurent , Florent Boucher , Fabrice Odobel , Denis Jacquemin et al.
Journal of Materials Chemistry A, 2016, 4 (6), pp.2217-2227. ⟨10.1039/c5ta10421a⟩
Journal articles hal-01388996v1
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Exploiting Light Interferences to Generate Micrometer‐High Superstructures from Monomeric Azo Materials with Extensive Orientational Mobility

Florent Rodriguez , Joachim Jelken , Nicolas Delpouve , Adèle Laurent , Bertrand Garnier et al.
Advanced Optical Materials, 2021, pp.2100525. ⟨10.1002/adom.202100525⟩
Journal articles hal-03266377v1

Theoretical insights on the antioxidant activity of edaravone free radical scavengers derivatives

Jose P. Ceron-Carrasco , Helene M. Roy , Javier Cerezo , Denis Jacquemin , Adele D. Laurent et al.
Chemical Physics Letters, 2014, 599, pp.73-79. ⟨10.1016/j.cplett.2014.03.010⟩
Journal articles hal-01389014v1

Modeling excited-state intramolecular proton transfer with TD-DFT

Adele D. Laurent , Ymene Houari , Denis Jacquemin
Abstracts of Papers of the American Chemical Society, 2014, 248
Journal articles hal-01389015v1

Modelling solvent effects on the absorption and emission spectra of constrained cyanines with both implicit and explicit QM/EFP models

Siwar Chibani , Denis Jacquemin , Adele D. Laurent
Computational and Theoretical Chemistry, 2014, 1040 (SI), pp.321-327. ⟨10.1016/j.comptc.2014.03.033⟩
Journal articles hal-01389012v1

Using Time-Dependent Density Functional Theory to Probe the Nature of Donor-Acceptor Stenhouse Adduct Photochromes

Adele D. Laurent , Miroslav Medved , Denis Jacquemin
ChemPhysChem, 2016, 17 (12, SI), pp.1846-1851. ⟨10.1002/cphc.201600041⟩
Journal articles istex hal-01389001v1

Methodological keys for accurate pK(a)* simulations

Ymene Houari , Denis Jacquemin , Adele D. Laurent
Physical Chemistry Chemical Physics, 2013, 15 (28), pp.11875-11882. ⟨10.1039/c3cp50791b⟩
Journal articles hal-01389025v1

Solvent Effects on the Actinic Step of Donor-Acceptor Stenhouse Adduct Photoswitching

Michael Lerch , Mariangela Di Donato , Adele D. Laurent , Miroslav Medved' , Alessandro Iagatti et al.
Angewandte Chemie International Edition, 2018, 57 (27), pp.8063 - 8068. ⟨10.1002/anie.201803058⟩
Journal articles hal-01900697v1
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Excited-State Intramolecular Proton Transfer Dyes with Dual-State Emission Properties: Concept, Examples and Applications

Timothée Stoerkler , Thibault Pariat , Adèle Laurent , Denis Jacquemin , Gilles Ulrich et al.
Molecules, 2022, 27 (8), pp.2443. ⟨10.3390/molecules27082443⟩
Journal articles hal-03853146v1
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Tuning ESIPT fluorophores into dual emitters

Cloé Azarias , Šimon Budzak , Adele D. Laurent , Gilles Ulrich , Denis Jacquemin et al.
Chemical Science, 2016, 7 (6), pp.3763-3774. ⟨10.1039/c5sc04826e⟩
Journal articles hal-01388995v1

Cover Picture: Physicochemical and Electronic Properties of Cationic [6]Helicenes: from Chemical and Electrochemical Stabilities to Far-Red (Polarized) Luminescence (Chem. Eur. J. 51/2016)

Johann Bosson , Geraldine Labrador , Simon Pascal , François-Alexandre Miannay , Oleksandr Yushchenko et al.
Chemistry - A European Journal, 2016, 22 (51), pp.18269 - 18269. ⟨10.1002/chem.201604908⟩
Journal articles hal-01737037v1

Binding of Sulfoxaflor to Aplysia californica -AChBP: Computational Insights from Multiscale Approaches

Zakaria Alamiddine , Balaji Selvam , Jerome Graton , Adèle Laurent , Elodie Landagaray et al.
Journal of Chemical Information and Modeling, 2019, 59 (9), pp.3755-3769. ⟨10.1021/acs.jcim.9b00272⟩
Journal articles hal-02314990v1

Investigation of ESIPT in a panel of chromophores presenting N-H center dot center dot center dot N intramolecular hydrogen bonds

Pierre O. Hubin , Adele D. Laurent , Daniel P. Vercauteren , Denis Jacquemin
Physical Chemistry Chemical Physics, 2014, 16 (46), pp.25288-25295. ⟨10.1039/c4cp03223c⟩
Journal articles hal-01389019v1

Exploring Structural and Optical Properties of Fluorescent Proteins by Squeezing: Modeling High-Pressure Effects on the mStrawberry and mCherry Red Fluorescent Proteins

Adele D. Laurent , Vladimir A. Mironov , Prem P. Chapagain , Alexander V. Nemukhin , Anna I. Krylov et al.
Journal of Physical Chemistry B, 2012, 116 (41), pp.12426-12440. ⟨10.1021/jp3060944⟩
Journal articles hal-01389032v1

Photochromic properties of dithienylazoles and other conjugated diarylethenes

Adele D. Laurent , Eric A. Perpete , Denis Jacquemin , Jean-Marie André
Journal of Photochemistry and Photobiology A: Chemistry, 2007, 192 (2-3), pp.211-219. ⟨10.1016/j.jphotochem.2007.05.026⟩
Journal articles istex hal-01389041v1

Modeling optical signatures and excited-state reactivities of substituted hydroxyphenylbenzoxazole (HBO) ESIPT dyes

Ymene Houari , Azzam Charaf-Eddin , Adele D. Laurent , Julien Massue , Raymond Ziessel et al.
Physical Chemistry Chemical Physics, 2014, 16 (4), pp.1319-1321. ⟨10.1039/c3cp54703e⟩
Journal articles hal-01389023v1

Performances of recently-proposed functionals for describing disulfide radical anions and similar systems

Élise Dumont , Adele D. Laurent , Xavier Assfeld , Denis Jacquemin
Chemical Physics Letters, 2011, 501 (4-6), pp.245-251. ⟨10.1016/j.cplett.2010.11.062⟩
Journal articles hal-01116173v1