Publications scientifiques

– Denis Jacquemin, Siwar Chibani, Boris Le Guennic and Benedetta Mennucci.
Solvent Effects on Cyanine Derivatives: A PCM investigation.
J.Phys.Chem.A, 2014, 118, 5343−5348 –  dx.doi.org/10.1021/jp504591t

– Andreas Steffen, Karine Costuas, Abdou Boucekkine, Marie-Helene Thibault, Andrew Beeby, Andrei S. Batsanov, Azzam Charaf-Eddin, Denis Jacquemin, Jean-Francois Halet and Todd B. Marder.
Fluorescence in Rhoda- and Iridacyclopentadienes Neglecting the Spin − Orbit Coupling of the Heavy Atom: the Ligand Dominates.
Inorg.chem.,2014, 53, 7055−7069 – dx.doi.org/10.1021/ic501115k

– Marcello Gennari, Florent Légalite, Lei Zhang, Yann Pellegrin, Errol Blart, Jérôme Fortage, Allison M. Brown, Alain Deronzier, Marie-Noëlle Collomb, Mohammed Boujtita, Denis Jacquemin, Leif Hammarström and Fabrice Odobel.
Long-Lived Charge Separated State in NiO-Based p‑Type Dye- Sensitized Solar Cells with Simple Cyclometalated Iridium Complexes.
J.Phys.Chem.Lett.,2014, 5, 2254−2258 – dx.doi.org/10.1021/jz5009714

– Julien Massue, Karima Benelhadj, Siwar Chibani, Boris Le Guennic, Denis Jacquemin, Pascal Retailleau, Gilles Ulrich and Raymond Ziessel.
Fluorescent 2-(2’ -hydroxybenzofuran)benzoxazole (HBBO) borate complexes: synthesis, optical properties, and theoretical calculations.
Tetrahedron Lett, 2014, 0040-4039 – dx.doi.org/10.1016/j.tetlet.2014.06.002

– Stuart Aiken, Kathryn Booth, Christopher D. Gabbutt, B. Mark Heron, Craig R. Rice, Azzam Charaf-Eddin and Denis Jacquemin.
The first structural and spectroscopic characterisation of a ring-opened form of a 2 H -naphtho[1,2- b]pyran: a novel photomerocyanine.
Chem.Commun., 2014, 50, 7900—7903 – DOI: 10.1039/c4cc03435j

– Simon Pascal, Alexandre Haefele, Cyrille Monnereau, Azzam Charaf-Eddin, Denis Jacquemin, Boris Le Guennic, Chantal Andraud and Olivier Maury.
Expanding the Polymethine Paradigm: Evidence for the Contribution of a Bis-Dipolar Electronic Structure.
J.Phys.Chem.A, 2014, 118, 4038 – 4047 – dx.doi.org/10.1021/jp501358q

– Sébastien Gauthier, Bertrand Caro, Françoise Robin-Le Guen, Nattamai Bhuvanesh, John A. Gladysz, Laurianne Wojcik, Nicolas Le Poul, Aurélien Planchat, Yann Pellegrin, Errol Blart, Denis Jacquemin and Fabrice Odobel.
Synthesis, photovoltaic performances and TD-DFT modeling of push – pull diacetylide platinum complexes in TiO2 based dye-sensitized solar cells.
Dalton Trans., 2014, 43, 11233 – 11242 – DOI: 10.1039/c4dt00301b

– Anthony D’Aleo, Vasile Heresanu, Michel Giorgi, Boris Le Guennic, Denis Jacquemin, and Frederic Fages.
NIR Emission in Borondi fluoride Complexes of 2′- Hydroxychalcone Derivatives Containing an Acetonaphthone Ring.
J.Phys.Chem.C,2014, 118, 11906 – 11918 – dx.doi.org/10.1021/jp5041597

– Siwar Chibani, Denis Jacquemin, Adèle D. Laurent.
Modelling solvent effects on the absorption and emission spectra of constrained cyanines with both implicit and explicit QM/EFP models.
Comput.Theor.Chem. ,2210-271X/ 2014 – http://dx.doi.org/10.1016/j.comptc.2014.03.033

– Claudine Katan, Paul Savel, Bryan M. Wong, Thierry Roisnel, Vincent Dorcet, Jean-Luc Fillaut and Denis Jacquemin.
Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT.
Phys.Chem.Chem.Phys.,2014, 16, 9064—9073 – DOI: 10.1039/c4cp00478g

– Siwar Chibani, Adele D. Laurent, Aymeric Blondel, Benedetta Mennucci and Denis Jacquemin.
Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model.
J.Chem.Theory Comput. ,2014, 10, 1848 – 1851 – dx.doi.org/10.1021/ct5001507

– Julien Boixel, Veronique Guerchais, Hubert Le Bozec, Denis Jacquemin, Anissa Amar, Abdou Boucekkine, Alessia Colombo, Claudia Dragonetti, Daniele Marinotto, Dominique Roberto, Stefania Righetto and Roberta De Angelis.
Second-Order NLO Switches from Molecules to Polymer Films Based on Photochromic Cyclometalated Platinum(II) Complexes.
J.Am.Chem.Soc. ,2014, 136, 5367 – 5375 – dx.doi.org/10.1021/ja4131615

– Adele D. Laurent, Ymène Houari, Pedro H. P. R. Carvalho, Brenno A. D. Neto and Denis Jacquemin.
ESIPT or not ESIPT? Revisiting recent results on 2,1,3-benzothiadiazole under the TD-DFT light.
RSC Adv. ,2014, 4,14189 – 14192 – DOI: 10.1039/c4ra00991f

– Poulomi Majumdar, Xiaolin Yuan, Shengfu Li, Boris Le Guennic, Jie Ma, Caishun Zhang, Denis Jacquemin and Jianzhang Zhao.
Cyclometalated Ir(III) complexes with styryl-BODIPY ligands showing near IR absorption/ emission: preparation, study of photophysical properties and application as photodynamic/ luminescence imaging materials.
J.Mater.Chem.B, 2014, 2, 2838 – 2854 – DOI: 10.1039/c4tb00284a

– Denis Jacquemin, Barry Moore, II, Aurélien Planchat, Carlo Adamo and Jochen Autschbach.
Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0−0 Electronic Excitation Energies.
J.Chem.Theory Comput.,2014, 10, 1677 – 1685 – dx.doi.org/10.1021/ct5000617

– Julien Warnan, Yann Pellegrin, Errol Blart, Lei Zhang, Allison Brown, Leif Hammarström,, Denis Jacquemin and Fabrice Odobel.
Acetylacetone anchoring group for NiO-based dye-sensitized solar cell.
Dyes.Pigm., 2014 – 0143-7208 – http://dx.doi.org/10.1016/j.dyepig.2014.01.026

– Xiaoneng Cui, Azzam Charaf-Eddin, Junsi Wang, Boris Le Guennic, Jianzhang Zhao and Denis Jacquemin.
Perylene-Derived Triplet Acceptors with Optimized Excited State Energy Levels for Triplet − Triplet Annihilation Assisted Upconversion.
J.Org.Chem., 2014, 79, 2038 – 2048 – dx.doi.org/10.1021/jo402718e

– Paul Boulanger, Denis Jacquemin, Ivan Duchemin and Xavier Blase.
Fast and Accurate Electronic Excitations in Cyanines with the Many- Body Bethe − Salpeter Approach.
J.Chem.Theory Comput., 2014, 10, 1212 – 1218 – dx.doi.org/10.1021/ct401101u

– Kathy J. Chen, Adèle D. Laurent and Denis Jacquemin.
Strategies for Designing Diarylethenes as Efficient Nonlinear Optical Switches.
J.Phys.Chem.C, 2014, 118, 4334 – 4345 – dx.doi.org/10.1021/jp412071e

 – Adèle D. Laurent, Carlo Adamo and Denis Jacquemin.
Dye chemistry with time-dependent density functional theory.
Phys.Chem.Chem.Phys., 2014, 16, 14334 – DOI 10.1039/c3cp55336a

 – Azzam Charaf-Eddin, Boris Le Guennic, Denis Jacquemin.
Optical signatures of borico dyes: a TD-DFT analysis.
Theor.Chem.Acc., 2014 133:1456 – DOI 10.1007/s00214-014-1456-y

– Siwar Chibani, Azzam Charaf-Eddin, Benedetta Mennucci, Boris Le Guennic and Denis Jacquemin.
Optical Signatures of OBO Fluorophores: A Theoretical Analysis.
J.Chem.Theory Comput., 2014, 10, 805 – 815 – dx.doi.org/10.1021/ct4009848

 – Ymène Houari, Azzam Charaf-Eddin, Adèle D. Laurent, Julien Massue, Raymond Ziessel, Gilles Ulrich and Denis Jacquemin.
Modeling optical signatures and excited-state reactivities of substituted hydroxyphenylbenzoxazole (HBO) ESIPT dyes.
Phys.Chem.Chem.Phys., 2014, 16, 1319—1321 – DOI: 10.1039/c3cp54703e