Archive for All publications

Publication 107:

Anna Maria Grabarz, Adèle D. Laurent, Beata Jędrzejewska,Anna Zakrzewska, Denis Jacquemin, and Borys Osḿ iałowski, The Influence of the π‑Conjugated Spacer on Photophysical Properties of Difluoroboranyls Derived from Amides Carrying a Donor Group, J. Org. Chem. 2016, 81, 2280−2292, DOI: 10.1021/acs.joc.5b02691

Publication 119:

 Fihey Arnaud, and Jacquemin Denis, How Metals Can Help Multiphotochromism: An Ab Initio Study, J. Phys. Chem. C 2016, 120, 11140−11150, DOI: 10.1021/acs.jpcc.6b03324

Publication 118:

Cloé Azarias, Simon Budzak, Adèle D. Laurent, Gilles Ulrichb and Denis Jacquemin, Tuning ESIPT fluorophores into dual emitters, Chem. Sci., 2016, 7, 3763, DOI: 10.1039/c5sc04826e

Publication 117:

Wenbo Yang, Jianzhang Zhao, Christoph Sonn, Daniel Escudero, Ahmet Karatay, H. Gul Yaglioglu, Betül Küçüköz, Mustafa Hayvali, Chen Li, and Denis Jacquemin, Efficient Intersystem Crossing in Heavy-Atom-Free Perylenebisimide Derivatives, J. Phys. Chem. C 2016, 120, 10162−10175, DOI: 10.1021/acs.jpcc.6b01584

Publication 116:

Simon Pascal, Céline Besnard, Francesco Zinna, Lorenzo Di Bari, Boris Le Guennic, Denis Jacquemin, and Jérôme Lacour, Zwitterionic [4]helicene: a water-soluble and reversible pH-triggered ECD/CPL chiroptical switch in the UV and red spectral regions, Org. Biomol. Chem., 2016, 14, 4590, DOI: 10.1039/c6ob00752j

Publication 115:

Cloé Azarias and Denis Jacquemin, Elucidating the Nature of Carbazole−Porphyrinoids with First-Principle Approaches, J. Phys. Chem. A 2016, 120, 2824−2831, DOI 10.1021/acs.jpca.6b02313

Publication 114:

Ivan Duchemin, Denis Jacquemin, and Xavier Blase, Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach, The Journal of Chemical Physics 144, 164106 (2016); DOI 10.1063/1.4946778

Publication 113:

Yoann Farré, Lei Zhang, Yann Pellegrin, Aurelien Planchat, Errol Blart, Mohammed Boujtita, Leif Hammarström, Denis Jacquemin, and Fabrice Odobel, Second Generation of Diketopyrrolopyrrole Dyes for NiO-Based Dye-Sensitized Solar Cells, J. Phys. Chem. C 2016, 120, 7923−7940, DOI 10.1021/acs.jpcc.5b12489

Publication 112:

D. E. ESCUDERO, A. D. LAURENT and D. JACQUEMIN, Time-Dependent Density Functional Theory: A Tool to Explore Excited States? in Handbook of Computational Chemistry, J. Leszczynski (Ed.), 35 pp, DOI 10.1007/978-94-007-6169-8_43-1


Publication 111:

Denis Jacquemin, Ivan Duchemin & Xavier Blase, Assessment of the convergence of partially self-consistent BSE/GW calculations, Molecular Physics, 2016, 114:7-8,
957-967, DOI 10.1080/00268976.2015.1119901

Publication 110:

Šimon Budzák, Adéle D. Laurent, Christian Laurence, Miroslav Medved’, and Denis Jacquemin, Solvatochromic Shifts in UV−Vis Absorption Spectra: The Challenging Case of 4‑Nitropyridine N‑Oxide, J. Chem. Theory Comput. 2016, 12, 1919−1929, DOI 10.1021/acs.jctc.6b00149

Publication 109:

Kenji Kamada, Tomotaka Namikawa,Sébastien Senatore, Cédric Matthews, Pierre-François Lenne, Olivier Maury, Chantal Andraud,Miguel Ponce-Vargas, Boris Le Guennic,Denis Jacquemin, Peter Agbo, Dahlia D. An, Stacey S. Gauny,
Xin Liu, Rebecca J. Abergel, Frédéric Fages, and Anthony D’Aléo, Boron Difluoride Curcuminoid Fluorophores with Enhanced Two-
Photon Excited Fluorescence Emission and Versatile Living-Cell
Imaging Properties, Chem. Eur. J. 2016, 22, 5219 – 5232, DOI 10.1002/chem.201504903

Publication 108:

Arnaud Fihey, Anthony Favennec, Boris Le Guennic and Denis Jacquemin, Investigating the properties of PODIPYs
(phosphorus-dipyrromethene) with ab initio
tools, Phys. Chem. Chem. Phys., 2016, 18, 9358-9366, DOI10.1039/c5cp05653e

Publication 106:

Lucile Dondaine, Daniel Escudero, Moussa Ali, Philippe Richard, Franck Denat, Ali Bettaieb, Pierre Le Gendre, Catherine Paul, Denis Jacquemin, Christine Goze, and Ewen Bodio, Coumarin-Phosphine-Based Smart Probes for Tracking Biologically Relevant Metal Complexes: From Theoretical to Biological Investigations, Eur. J. Inorg. Chem., 2016, 545–553, DOI: 10.1002/ejic.201501304

Publication 105:

Kathy J. Chen, Adèle D. Laurent, Florent Boucher, Fabrice Odobel and Denis Jacquemin, Determining the most promising anchors for CuSCN: ab initio insights towards p-type DSSCs, Journal of Materials Chemistry A, 2016, 4, 2217-2227, DOI: 10.1039/C5TA10421A

Publication 104:

Daniel Escudero, Quantitative prediction of photoluminescence
quantum yields of phosphors from first principles, Chemical Science, 2016, 7, 1262-1267, DOI: 10.1039/C5SC03153B

Publication 103:

Eunsun Kim,Abdellah Felouat, Elena Zaborova, Jean-Charles Ribierre, Jeong Weon Wu, Sébastien Senatore, Cédric Matthews, Pierre-François Lenne, Carole Baffert, Artak Karapetyan, Michel Giorgi, Denis Jacquemin, Miguel Ponce-Vargas, Boris Le Guennic,Frédéric Fagesb and Anthony D’Aléo, Borondifluoride complexes of hemicurcuminoids as bio-inspired push–pull dyes for bioimaging, Organic & Biomolecular Chemistry, 2016, 14, 1311-1324, DOI: 10.1039/C5OB02295A

Publication 102:

José P. Cerón-Carrasco, Denis Jacquemin, Adèle D. Laurent, First computational step towards the understanding of the antioxidant activity of the Phycocyanobilin:Ferredoxin Oxidoreductase in complex with biliverdin IXa, Computational and Theoretical Chemistry, 2016, 1077, 58-64, DOI: 10.1016/j.comptc.2015.10.018

Publication 101:

Šimon Budzák, Azzam Charaf-Eddin, Miroslav Medved’, Daniel T. Gryko, Denis Jacquemin, Optical properties of V-shaped bis-coumarins: Ab initio insights, Computational and Theoretical Chemistry, 2016, 1076, 57-64. DOI: 10.1016/j.comptc.2015.12.001

Publication 100:

Denis Jacquemin, Ivan Duchemin, and Xavier Blase,
0−0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds
J. Chem. Theory Comput., 2015, 11, 5340−5359 DOI 10.1021/acs.jctc.5b00619
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