Archive for All publications

Publication 139:

Fabrizio Santoro and Denis Jacquemin, Going beyond the vertical approximation with timedependent density functional theory, WIREs Comput Mol Sci 2016, 6, 460–486. DOI: 10.1002/wcms.1260

Publication 138:

 Denis Jacquemin, Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2, J. Chem. Theory Comput. 2016, 12, 3993−4003, DOI: 10.1021/acs.jctc.6b00498

Publication 137:

Denis Jacquemin, Ivan Duchemin, Aymeric Blondel, and Xavier Blase, Assessment of the Accuracy of the Bethe−Salpeter (BSE/GW) Oscillator Strengths, J. Chem. Theory Comput. 2016, 12, 3969−3981, DOI: 10.1021/acs.jctc.6b00419

Publication 136:

Julien Boixel, Yifan Zhu, Hubert Le Bozec, Mohamed Ali Benmensour, Abdou Boucekkine, Keith Man-Chung Wong, Alessia Colombo, Dominique Roberto, Véronique Guerchais and Denis Jacquemin, Contrasted photochromic and luminescent properties in dinuclear Pt(II) complexes linked through a central dithienylethene unit, Chem. Commun., 2016, 52, 9833, DOI: 10.1039/c6cc03431d

Publication 135:

Shohei Nishizawa, Arnaud Fihey, Denis Jacquemin, Kenji Matsuda, Computational investigation on the switching efficiency of diarylethene: Comparison between the first hyperpolarizability and exchange interaction, Chemical Physics Letters, 2016, 659, 258-262, DOI: 10.1016/j.cplett.2016.07.027

Publication 134:

Mohamed Raoui, Julien Massue, Cloe Azarias, Denis Jacquemin, Gilles Ulrich, Highly fluorescent extended 2-(20- hydroxyphenyl) benzazole dyes: synthesis, optical properties and first-principle calculations, Chem. Commun., 2016,52, 9216, DOI: 10.1039/c6cc03745c

Publication 133:

Šimon Budzák and Denis Jacquemin, Mechanism of Fluorescence Switching in One ESIPT-Based Al3+ Probe, J. Phys. Chem. B 2016, 120, 6730−6738, DOI: 10.1021/acs.jpcb.6b04474

Publication 132:

Adèle D. Laurent, Boris Le Guennic, Denis Jacquemin, Theoretical spectroscopy of BASHY dyes, Theor Chem Acc, 2016 135-173 DOI: 10.1007/s00214-016-1930-9

Publication 131:

Beata Jędrzejewska, Anna Zakrzewska, Grzegorz Mlostoń, Šimon Budzák, Karina Mroczyńska, Anna M. Grabarz, Małgorzata A. Kaczorowska, Denis Jacquemin, and Borys Osḿiałowski, Synthesis and Photophysical Properties of Novel Donor−Acceptor
N‑(Pyridin-2-yl)-Substituted Benzo(thio)amides and Their
Difluoroboranyl Derivatives, J. Phys. Chem. A 2016, 120, 4116−4123, DOI: 10.1021/acs.jpca.6b04004

Publication 130:

Adèle D. Laurent, Miroslav Medved, and Denis Jacquemin, Using Time-Dependent Density Functional Theory to Probe the Nature of Donor–Acceptor Stenhouse Adduct Photochromes, ChemPhysChem 2016, 17, 1846 – 1851, DOI: 10.1002/cphc.201600041

Publication 129:

Antonio Prlj, María Eugenia Sandoval-Salinas, David Casanova, Denis Jacquemin, and Clémence Corminboeuf, Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods, J. Chem. Theory Comput. 2016, 12, 2652−2660, DOI:10.1021/acs.jctc.6b00245

Publication 128:

Martin d’Halluin, Jordi Rull-Barrull, Erwan Le Grognec, Denis Jacquemin and François-Xavier Felpin, Writing and erasing hidden optical information on covalently modified cellulose paper, Chem. Commun., 2016, 52, 7672, DOI: 10.1039/c6cc02915a

Publication 127:

 Mu-Chieh Chang, Agisilaos Chantzis, Denis Jacquemin, and Edwin Otten, Boron difluorides with formazanate ligands: redox-switchable fluorescent dyes with large stokes shifts, Dalton Trans., 2016, 45, 9477, DOI: 10.1039/c6dt01226d

Publication 126:

Denis Jacquemin and Carlo Adamo, Computational Molecular Electronic Spectroscopy with TD-DFT,
Top. Curr. Chem., 2016, 368, 347−375 DOI: 10.1007/128_2015_638

Publication 125:

Ciro A. Guido, Denis Jacquemin, Carlo Adamo and Benedetta Mennucci, Electronic Excitations in Solution: The Interplay Between State Specific Approaches and a Time-Dependent Density Functional Theory Description, J. Chem. Theory Comput., 2015, 11, 5782−5790 DOI: 10.1021/acs.jctc.5b00679

Publication 124:

José P. Ceron-Carrasco and Denis Jacquemin,
Photoactivatable Platinum(II) Compounds: In Search of Novel Anticancer Drugs, Theor Chem Acc, 2015, 134, 146 (8 pages) DOI: 10.1007/s00214-015-1724-5

Publication 123:

Kejing Xu, Jianzhang Zhao, D. Escudero, Zafar Mahmood and Denis Jacquemin, Controlling Triplet−Triplet Annihilation Upconversion by Tuning the PET in Aminomethyleneanthracene Derivatives, J. Phys. Chem. C., 2015, 119, 23801–23812 DOI: 10.1021/acs.jpcc.5b05325

Publication 122:

Dorine Ameline, Stéphane Diring, Yoann Farre, Yann Pellegrin, Gaia Naponiello, Errol Blart, Benoît Charrier, Danilo Dini, Denis Jacquemin and Fabrice Odobel, Isoindigo Derivatives for Application in P-Type Dye Sensitized Solar Cells, RSC Adv., 2015, 5, 85530–85539 DOI: 10.1039/c5ra11744e

Publication 121:

Miroslav Medved, Simon Budzak, Adèle Laurent and Denis Jacquemin, Direct and Indirect Effects of Dispersion Interactions on the Electric Properties of Weakly Bound Complexes,
J. Phys. Chem. A, 2015, 119, 3112−3124 DOI: 10.1021/acs.jpca.5b00842

Publication 120:

Antoine Maufroy, Ludovic Favereau, Frédéric Anne, Yann Pellegrin, Errol Blart, Muriel Hissler, Denis Jacquemin and Fabrice Odobel, Synthesis and Properties of Push–Pull Porphyrins as Sensitizers for NiO Based Dye-Sensitized Solar Cells, J. Mater. Chem. A, 2015, 3, 3908−3917 DOI: 10.1039/c4ta05974c