ERC MARCHES – Modelling of Architectures Ruled by Coupled or Heightened Excited States

The MARCHES ERC was led by Denis JACQUEMIN and aimed to develop and apply theoretical tools to optimize multi-photochromic molecular systems. MARCHES has been funded by a 1.5 M€ ERC Starting Grant (n° 278845, 2012-2016), complemented by a 0.1 M€ regional support (Région Pays de la Loire).

4-year project

2012 - 2016

€ 1,5M

ERC funds


person-months effort over the 4 years


internal team members

The goal of the MARCHES project is to rationalise and optimize the interplay between electronically excited-states in complex molecular architectures.

The simulation of the properties of large conjugated architectures is to be performed with ab initio tools explicitly taking into account environmental effects.


In more details

Though efficient methods able to tackle such task are to be conceived during this project, we aim to enlighten coupled excited-states so to pave the way towards chemically-intuitive designs of new molecules. Indeed, the rationalisation and optimisation of the excited-state properties of large compounds is not only one of the major challenges of computational chemistry and physics, it also opens new horizons for emergent properties.

In that framework, this project will allow to design molecular switches usable as building blocks for complex logic gates, subsequently unlocking crucial steps towards more efficient storage materials. To this end, compounds containing several photochromic switches coupled at the excited state have to be designed: this is an important challenge. Indeed, photochromes are actually limited to uncoupled or simply additive systems: emergent multi-addressable features are impossible to achieve.

Project team


Professor at University of Nantes

Project leader


Project Manager

Administrative and financial management
(2012 – 2015)


Project Manager

Administrative and financial management (2016)



Cluster supercomputing


CNRS researcher



PhD student

WP1 (2012 – 2013)

Agisilaos CHANTZIS

PhD student

WP1 (2012 – 2014)


PhD student

WP1 (2015 – 2016)


PhD student

WP3 (2013 – 2014)

Arnaud FIHEY

PhD student

WP3 (2014 – 2016)


PhD student



PhD student

WP4 (2016)


PhD student

WP1 (2012 – 2015)


PhD student

WP2 (2012 – 2015)

Kathy J.CHEN

PhD student

WP4 (2013 – 2016)



WP3 (2014)



WP2 (2014)

David Mendive-Tapia, Luuk Kortekaas, Jorn D. Steen, Aurélie Perrier, Benjamin Lasorne, Wesley R. Browne and Denis Jacquemin, Accidental degeneracy in the spiropyran radical cation: charge transfer between two orthogonal rings inducing ultra-efficient reactivity, Phys.Chem.Chem.Phys., 2016, 18, 31244. DOI: 10.1039/c6cp06907j

Dao-Bin Zhang, Jin-Yun Wang, Denis Jacquemin, and Zhong-Ning Chen, Spectroscopic and electrochemical properties of ruthenium complexes with photochromic triarylamine–dithienylethene–acetylide ligands, Inorg. Chem. Front., 2016, 3, 1432, DOI: 10.1039/c6qi00175k

Diego Rota Martir, Gordon J. Hedley, David B. Cordes, Alexandra M. Z. Slawin, Daniel Escudero, Denis Jacquemin, Tamara Kosikova, Douglas Philp, Daniel M. Dawson, Sharon E. Ashbrook, Ifor D. W. Samuel and Eli Zysman-Colman, Exploring the self-assembly and energy transfer of dynamic supramolecular iridium-porphyrin systems, Dalton Trans., 2016, 45, 17195. DOI:10.1039/c6dt02619b

Adèle D. Laurent, Edwin Otten, Boris Le Guennic, Denis Jacquemin, Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions, J Mol Model 2016, 22-263, DOI: 10.1007/s00894-016-3126-6

Tung T. Dang, Jean-François Soulé, Henri Doucet, Mohamed Ali Benmensour, Abdou Boucekkine, Alessia Colombo, Claudia Dragonetti, Stefania Righetto, Denis Jacquemin, Julien Boixel and Véronique Guerchais, Asymmetrical 1,3-Bis(heteroazolyl)benzene Platinum Complexes with Tunable Second-Order Non-Linear Optical Properties, Eur. J. Inorg. Chem. 2016, 4774–4782, DOI: 10.1002/ejic.201600675

Roberto Russo, Arnaud Fihey, Benedetta Mennucci, and Denis Jacquemin, Theoretical Quantification of the Modified Photoactivity of Photochromes Grafted on Metallic Nanoparticles, J. Phys. Chem. C 2016, 120, 21827−21836, DOI:10.1021/acs.jpcc.6b07776

Daniel Escudero, Revising Intramolecular Photoinduced Electron Transfer (PET) from First-Principles, Acc. Chem. Res. 2016, 49, 1816−1824, DOI: 10.1021/acs.accounts.6b00299

Xin-Dong Jiang, Jian Guan, Jiuli Zhao, Boris Le Guennic, Denis Jacquemin, Zhigang Zhang, Shangdong Chen, Linjiu Xiao, Synthesis, structure and photophysical properties of NIR aza-BODIPYs with eF/eN3/eNH2 groups at 1,7-positions, Dyes and Pigments, 2017, 136, 619–626. DOI:

Anouar Belhboub, Florent Boucher, and Denis Jacquemin, Grafting Spiropyran Molecular Switches on TiO2: A First-Principles Study, J. Phys. Chem. C 2016, 120, 18281−18288. DOI: 10.1021/acs.jpcc.6b06447

Lei Zhang, Ludovic Favereau, Yoann Farre, Antoine Maufroy, Yann Pellegrin, Errol Blart, Muriel Hissler, Denis Jacquemin, Fabrice Odobel, and Leif Hammarström, Molecular-structure control of electron transfer dynamics of push–pull porphyrins as sensitizers for NiO based dye sensitized solar cells, RSC Adv., 2016, 6, 77184–77194, DOI: 10.1039/c6ra15195g

Dmitry S. Andrianova, Yoann Farré, Kathy J. Chen, Julien Warnan, Aurelien Planchat, Denis Jacquemin, Andrei V. Cheprakova, Fabrice Odobel, Trans-disubstituted benzodiazaporphyrin: A promising hybrid dye between porphyrin and phthalocyanine for application in dye-sensitized solar cells, Journal of Photochemistry and Photobiology A: Chemistry 330, 2016, 186–194, DOI: 10.1016/j.jphotochem.2016.07.026

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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, DOI 10.1039/c5cp05653e

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

Kathy J. Chen, Adèle D. Laurent, Florent Boucher, Fabrice Odobela 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.

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

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.

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.

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

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
(See the cover)

Benjamin Lasorne, Arnaud Fihey, David Mendive-Tapia and Denis Jacquemin,
A curve-crossing model to rationalize and optimize diarylethene dyads
Chem. Sci., 2015, 6, 5695DOI 10.1039/c5sc01960e

Michel Frigoli, Jérôme Marrot, Pier Luigi Gentili, Denis Jacquemin, Manuela Vagnini, Danilo Pannacci, and Fausto Ortica,
P-Type Photochromism of New Helical Naphthopyrans:Synthesis and Photochemical, Photophysical and
Theoretical Study

ChemPhysChem 2015, 16, 2447 – 2458DOI 10.1002/cphc.201500251

Denis Jacquemin and Carlo Adamo
Computational Molecular Electronic Spectroscopy with TD-DFT
Top Curr Chem (2015) DOI 10.1007/128_2015_638

Xin-Dong Jiang, Dongmei Xi , Boris Le Guennic, Jin Guan, Denis Jacquemin,
Jian Guan, Lin-Jiu Xiao
Synthesis of NIR naphthyl-containing aza-BODIPYs and measure of the singlet oxygen generation
Tetrahedron, 71 (2015) 7676e7680 DOI 10.1016/j.tet.2015.07.068

Arnaud Fihey, Boris Le Guennic, and Denis Jacquemin
Toward an Enhancement of the Photoactivity of Multiphotochromic Dimers Using Plasmon Resonance: A Theoretical Study
J. Phys. Chem. Lett. C, 2015, 6, 3067−3073 DOI 10.1021/acs.jpclett.5b01333

Kathy J. Chen, Florent Boucher, and Denis Jacquemin
How Adsorption Onto TiO2 Modifies the Properties of Multiswitchable DTE Systems: Theoretical Insights
J. Phys. Chem. C, 2015, 119, 16860−16869 DOI 10.1021/acs.jpcc.5b05092

Denis Jacquemin, Ivan Duchemin, and Xavier Blase
Benchmarking the Bethe−Salpeter Formalism on a Standard Organic Molecular Set
J. Chem. Theory Comput., 2015, 11, 3290−3304 DOI 10.1021/acs.jctc.5b00304

Abdellah Felouat, Anthony D’Aléo, Azzam Charaf-Eddin, Denis Jacquemin, Boris Le Guennic, Eunsun Kim, Kwang Jin Lee, Jae Heun Woo, Jean-Charles Ribierre, Jeong Weon Wu, and Frédéric Fages
Tuning the Direction of Intramolecular Charge Transfer and the Nature of the Fluorescent State in a T‑Shaped Molecular Dyad
J. Phys. Chem. A, 2015, 119, 6283−6295 DOI 10.1021/acs.jpca.5b03699

Shaomin Ji, Jie Ge, Daniel Escudero, Zhijia Wang, Jianzhang Zhao, and Denis Jacquemin.
Molecular Structure−Intersystem Crossing Relationship of Heavy-Atom-Free BODIPY Triplet Photosensitizers
J. Org. Chem., 2015, 80, 5958−5963 DOI 10.1021/acs.joc.5b00691

Siwar Chibani, Adèle D. Laurent, Boris Le Guennic, and Denis Jacquemin,
Excited States of Ladder-Type π‑Conjugated Dyes with a Joint SOS-CIS(D) and PCM-TD-DFT Approach
J. Phys. Chem. A, 2015, 119, 5417−5425 DOI 10.1039/c4dt03804e

Arnaud Fihey, Aurélie Perrier, Wesley R. Browne and Denis Jacquemin,
Multiphotochromic molecular systems
Chem. Soc. Rev., 2015, 44, 3719, DOI 10.1039/c4dt03804e // Relayed on the CNRS website

Adèle D. Laurent, Aymeric Blondel, Denis Jacquemin,
Choosing an atomic basis set for TD‑DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM‑CCSD calculations of low‑lying excited states of organic dyes
Theor Chem Acc, 2015, 134:76 DOI 10.1007/s00214-015-1676-9

Arnaud Fihey and Denis Jacquemin
Designing efficient photochromic dithienylethene dyads
Chem. Sci., 2015, 6, 3495 DOI 10.1039/c5sc00856e

Daniel Escudero and Denis Jacquemin
Computational insights into the photodeactivation dynamics of phosphors for OLEDs: a perspective
Dalton Trans., 2015, 44, 8346 DOI 10.1039/c4dt03804e

Julien Boixel, Véronique Guerchais, Hubert Le Bozec, Agisilaos Chantzis, Denis Jacquemin, Alessia Colombo, Claudia Dragonetti, Daniele Marinotto
and Dominique Roberto
Sequential double second-order nonlinear optical switch by an acido-triggered photochromic cyclometallated platinum(II) complex
J. Phys. Chem. A 2014, 118, 6278−6286 DOI 10.1039/c5cc01893e

Boris Le Guennic, and Denis Jacquemin
Taking Up the Cyanine Challenge with Quantum Tools
Acc. Chem. Res. 2015, 48, 530−537 DOI 10.1021/ar500447q

Benedetta Mennucci, Giovanni Scalmani, and Denis Jacquemin,
Excited-State Vibrations of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model
J. Chem. Theory Comput. 2015, 11, 847−850- DOI 10.1021/acs.jctc.5b00108

Titouan Jaunet-Lahary, Denis Jacquemin, Béatrice Legouin, Jean-Yves Le Questel,
Jean-François Cupif, Loïc Toupet, Philippe Uriac, and Jérôme Graton,
Dissymmetric Molecular Tweezers in Host−Guest Complexes: Internal or External Complexation?
J. Phys. Chem. C, 2015, 119, 3771−3779- DOI 10.1021/jp511418d

Kathy J. Chen, Azzam Charaf-Eddin, Balaji Selvam, Florent Boucher, Adèle D. Laurent, and Denis Jacquemin,
Interplay between TiO2 Surfaces and Organic Photochromes: A DFT Study of Adsorbed Azobenzenes and Diarylethenes
J. Phys. Chem. C, 2015, 119, 3684−3696- DOI 10.1021/jp510535p

Christian Laurence, Julien Legros, Agisilaos Chantzis, Aurélien Planchat, and Denis Jacquemin,
A Database of Dispersion-Induction DI, Electrostatic ES, and Hydrogen Bonding α1 and β1 Solvent Parameters and Some Applications to the Multiparameter Correlation Analysis of Solvent Effects
J. Phys. Chem. B, 2015, 119, 3174−3184- DOI 10.1021/jp512372c

Titouan Jaunet-Lahary, Denis Jacquemin, Béatrice Legouin, Jean-Yves Le Questel,Jean-François Cupif, Loïc Toupet, Philippe Uriac, and Jérôme Graton,
Dissymmetric Molecular Tweezers in Host−Guest Complexes:Internal or External Complexation?
J. Phys. Chem. C, 2015, 119, 3771−3779- DOI 10.1021/jp511418d

Ymène Houari, Siwar Chibani, Denis Jacquemin, and Adèle D. Laurent,
TD-DFT Assessment of the Excited State Intramolecular Proton Transfer in Hydroxyphenylbenzimidazole (HBI) Dyes
J. Phys. Chem. B, 2015, 119, 2180−2192- DOI 10.1021/jp505036d

Gabriel Marchand,Hélène Roy, David Mendive-Tapia and Denis Jacquemin,
N-confused porphyrin tautomers: lessons from density functional theory
2015, 17, 5290- DOI 10.1039/c4cp05158k

Titouan Jaunet-Lahary, Agisilaos Chantzis, Kathy J. Chen, Adèle D. Laurent, and Denis Jacquemin,
Designing Efficient Azobenzene and Azothiophene Nonlinear Optical Photochromes
J. Phys. Chem. C, 2014, 118 (49), pp 28831–28841- DOI 10.1021/jp510581m

Stéphane Aloïse, Ruan Yibin, Ismail Hamdi, Guy Buntinx, Aurélie Perrier, François Maurel, Denis Jacquemin and Michinori Takeshita,
The photochemistry of inverse dithienylethene switches understood
Phys.Chem.Chem.Phys., 2014, 16, 26762 – DOI 10.1039/c4cp03641g

Siwar Chibani, Simon Budzak, Miroslav Medved, Benedetta Mennucci and Denis Jacquemin,
Full cLR-PCM calculations of the solvatochromic effects on emission energies
Phys.Chem.Chem.Phys., 2014, 16, 26024 – DOI 10.1039/c4cp03919j

Karima Benelhadj, Julien Massue, Pascal Retailleau, Siwar Chibani, Boris Le Guennic, Denis Jacquemin, Raymond Ziessel, and Gilles Ulrich,
Solution- and Solid-State Luminescent Borate Complexes Based on a Substituted π-Conjugated 2-(6′-Hydroxy-5′-benzofuryl) Scaffold
Eur. J. Org. Chem., 2014, 7156–7164 – DOI 10.1002/ejoc.201402806

Hassib Audi, Zhongrui Chen, Azzam Charaf-Eddin, Anthony D’Aléo, Gabriel Canard, Denis Jacquemin and Olivier Siri,
Extendable nickel complex tapes that reach NIR absorptions
Chem. Commun., 2014, 50, 15140, – DOI 10.1039/c4cc07353c

Pierre O. Hubin, Adèle D. Laurent, Daniel P. Vercauteren and Denis Jacquemin,
Investigation of ESIPT in a panel of chromophores presenting N–H…N intramolecular hydrogen bonds
Phys.Chem.Chem.Phys., 2014, 16, 25288 DOI 10.1039/c4cp03223c

Azzam Charaf-Eddin, Thomas Cauchy, François-Xavier Felpin and Denis Jacquemin,
Vibronic spectra of organic electronic chromophores
RSC Adv., 2014, 4, 55466 – DOI 10.1039/c4ra10731d

Barry Moore, Azzam Charaf-Eddin, Aurélien Planchat, Carlo Adamo, Jochen Autschbach and Denis Jacquemin,
Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals
J. Chem. Theory Comput 2014, 10, 4599−4608 – DOI 10.1021/ct500712w

Siwar Chibani, Adèle D. Laurent, Boris Le Guennic, and Denis Jacquemin,
Improving the Accuracy of Excited-State Simulations of BODIPY and Aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach
Chem. Theory Comput. . 2014, 10, 4574−4582 DOI 10.1021/ct500655k

Paul Boulanger, Siwar Chibani, Boris Le Guennic, Ivan Duchemin, Xavier Blase and Denis Jacquemin,
Combining the Bethe−Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples
J. Chem. Theory Comput. 2014, 10, 4548−4556 DOI 10.1021/ct500552e

Azzam Charaf-Eddin, Boris Le Guennic and Denis Jacquemin,
Excited-states of BODIPY–cyanines: ultimate TDDFT challenges?
RSC Adv., 2014, 4, 49449 DOI 10.1039/c4ra09494h

Analyzing excited-state processes and optical signatures of a ratiomeric fluorine anion sensor: a quantum look
Science China Chemistry, October 2014, Volume 57, Issue 10, pp 1363-1368 DOI 10.1007/s11426-014-5156-1

Aude Lietard, Giovanni Piani, Lionel Poisson, Benoît Soep, Jean-Michel Mestdagh, Stéphane Aloïse, Aurélie Perrier, Denis Jacquemin and Michinori Takeshita,
Competitive direct vs. indirect photochromism dynamics of constrained inverse dithienylethene

Phys.Chem.Chem.Phys., 2014, 16, 22262 DOI 10.1039/c4cp02310b

Karima Benelhadj, Wenziz Muzuzu, Julien Massue, Pascal Retailleau, Azzam Charaf-Eddin, Adèle D. Laurent, Denis Jacquemin, Gilles Ulrich, and Raymond Ziessel,
White Emitters by Tuning the Excited-State Intramolecular Proton-Transfer Fluorescence Emission in 2-(2’-Hydroxybenzofuran)benzoxazole Dyes
Chem. Eur. J. 2014, 20, 12843 – 12857 – DOI 10.1002/chem.201402717

Diane Bousquet, Ryoichi Fukuda, Denis Jacquemin, Ilaria Ciofini, Carlo Adamo, and Masahiro Ehara,
Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI
J. Chem. Theory Comput 2014, 10, 3969−3979 – DOI 10.1021/ct5003797

Agisilaos Chantzis, Javier Cerezo, Aurélie Perrier, Fabrizio Santoro, and Denis Jacquemin
Optical Properties of Diarylethenes with TD-DFT: 0−0 Energies, Fluorescence, Stokes Shifts, and Vibronic Shapes
J. Chem. Theory Comput. 2014, 10, 3944−3957 – DOI 10.1021/ct500371u

Anissa Amar, Hacène Meghezzi, Julien Boixel, Hubert Le Bozec, Véronique Guerchais, Denis Jacquemin, and Abdou Boucekkine
Aggregation Effect on the Luminescence Properties of Phenylbipyridine Pt(II) Acetylide Complexes. A Theoretical Prediction with Experimental Evidence
J. Phys. Chem. A 2014, 118, 6278−6286 DOI 10.1021/jp505764k

Vanessa Riffet, Denis Jacquemin, Emilie Cauët, and Gilles Frison,
Benchmarking DFT and TD-DFT Functionals for the Ground and Excited States of Hydrogen-Rich Peptide Radicals
J. Chem. Theory Comput 2014, 10, 3308−3318 – DOI 10.1021/ct5004912

Kedong Yuan, Julien Boixel, Agisilaos Chantzis, Denis Jacquemin, Véronique Guerchais, and Henri Doucet,
Benzothiophene or Benzofuran Bridges in Diaryl Ethenes: Two-Step Access by Pd-Catalyzed C-H Activation and Theoretical/Experimental Studies on Their Photoreactivity
Chem. Eur. J. 2014, 20, 10073 – 10083 – DOI /10.1002/chem.201402768

Šimon Budzák,Miroslav Medved, Benedetta Mennucci, and Denis Jacquemin,
Unveiling solvents effect on excited-state polarizabilities with the corrected linear-response model
J. Phys. Chem. A. 2014, 118, 5652−5656 – DOI /10.1021/jp5057623

Denis Jacquemin, Siwar Chibani, Boris Le Guennic, and Benedetta Mennucci,
Solvent Effects on Cyanine Derivatives: A PCM Investigation
J. Phys. Chem. A, 2014, 118 (28), 5343–5348 – DOI 10.1021/jp504591t

Christian Laurence, Julien Legros, Pierre Nicolet, Daniela Vuluga, Agisilaos Chantzis, and Denis Jacquemin,
Solvatomagnetic Comparison Method: A Proper Quantification of Solvent Hydrogen-Bond Basicity
JPCB 2014, 118 (27), 7594–7608 – DOI 10.1021/jp504630d

Marcello Gennari, Florent Légalité, 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 – DOI 10.1021/jz5009714

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 2H-naphtho[1,2-b]pyran: a novel photomerocyanine
Chem. Commun., 2014, 50, 7900, – DOI 10.1039/c4cc03435j

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

Julien Massue, Karima Benelhadj, Siwar Chibani, Boris Le Guennic, Denis Jacquemin,
Pascal Retailleau, Gilles Ulrich, Raymond Ziessel,
Fluorescent 2-(20-hydroxybenzofuran)benzoxazole (HBBO) borate complexes: synthesis, optical properties, and theoretical calculations,
Tetrahedron Letters, Volume 55, Issue 30, 23 July 2014, Pages 4136–4140,- DOI 10.1016/j.tetlet.2014.06.002

Andreas Steffen, Karine Costuas, Abdou Boucekkine, Marie-Hélène Thibault, Andrew Beeby, Andrei S. Batsanov, Azzam Charaf-Eddin, Denis Jacquemin, Jean-François 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 (13), pp 7055–7069 – DOI 10.1021/ic501115k

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
Computational and Theoretical Chemistry, 1040–1041 (2014) 321–327 – DOI 10.1016/j.comptc.2014.03.033

Anthony D’Aléo, Vasile Heresanu, Michel Giorgi, Boris Le Guennic, Denis Jacquemin, and Frédéric Fages
NIR Emission in Borondifluoride Complexes of 2′-Hydroxychalcone Derivatives Containing an Acetonaphthone Ring
J. Phys. Chem. C, 2014, 118, 11906−11918 – DOI 10.1021/jp5041597

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 – DOI 10.1021/jp501358q

Siwar Chibani, Adèle 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 – DOI 10.1021/ct5001507

Claudine Katan, Paul Savel, Bryan M. Wong, Thierry Roisnel, Vincent Dorcet, Jean-Luc Fillauta 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 – DOI 10.1039/c4cp00478g

Molecules and light : a story of electron
Denis Jacquemin and Chantal Daniel
L’actualité chimique, février-mars 2014, n°382-383, p93-99

(French version)

Julien Boixel, Véronique 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. Chem. Theory Comput., 2014, 136 (14), pp 5367–5375 – DOI 10.1021/ja4131615

Denis Jacquemin, Barry Moore, 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 (4), pp 1677–1685 – DOI 10.1021/ct5000617

Adèle 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.
J. Chem. Theory Comput., 2014, 4, 14189–14192 – DOI 10.1039/C4RA00991F

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 – DOI 10.1021/ct401101u

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 – DOI 10.1021/jo402718e

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 – DOI 10.1021/jp412071e

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 – DOI 10.1021/ct4009848

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

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

Stuart Aiken, Christopher D. Gabbutt, Lisa J. Gillie, Jonathan D. Heywood, Denis Jacquemin, Craig R. Rice, and B. Mark Heron
The Remarkable Hyperchromicity of Ketohydrazone Dyes and Pigment Lakes Derived from 4-Morpholino-2-naphthol
Eur. J. Org. Chem. , 2013, 8097–8107 – DOI 10.1002/ejoc.201301218

Ymène Houari, Adèle D. Laurent, and Denis Jacquemin
Spectral Signatures of Perylene Diimide Derivatives: Insights From Theory
J. Phys. Chem. C, , 2013, 117 (42), pp 21682–21691 – DOI 10.1021/jp407104m

In September 2013, this publication was one of the 20 most downloaded articles in JCTC.
Agisilaos Chantzis, Adèle D. Laurent, Carlo Adamo, and Denis Jacquemin
Is the Tamm-Dancoff Approximation Reliable for the Calculation of Absorption and Fluorescence Band Shapes?
J. Chem. Theory Comput., 2013, 9 (10), pp 4517–4525 – DOI 10.1021/ct400597f

Romain Paulino Neto, Denis Jacquemin, Carlo Adamo, Ilaria Ciofini
Probing the performances of HISS functionals for the description of excited states of molecular systems
Theor Chem Acc , (2013) 132:1396 – DOI 10.1007/s00214-013-1396-y

Ymène Houari, Denis Jacquemin, Adèle D. Laurent,
TD-DFT study of the pK a for coumarins
J. Phys. Chem. Lett. , 2013, 283, 218−221 – DOI 10.1016/j.cplett.2013.08.002

Kedong Yuan, Julien Boixel, Hubert Le Bozec, Abdou Boucekkine, Henri Doucet,Véronique Guerchais and Denis Jacquemin,
Perfluorocyclohexene bridges in inverse DiArylEthenes:synthesis through Pd-catalysed C–H bond activation, experimental and theoretical studies on their photoreactivity
Chem. Commun , 2013, 49, 7896 – DOI 10.1039/c3cc43754j

Fréderic B. ANNE, Florent D. PURPAN, Denis JACQUEMIN,
Charge-transfer in quasilinear push–pull polyene chains
Chemical Physics Letters , 2013, 581, 52-56 – DOI 10.1016/j.cplett.2013.07.021

Aurélien Planchat Denis Jacquemin,
Optical signatures of Boron adducts of Oxasmaragdyrin: insights from theory
Molecular Physics , 2013, VOL. 111, Nos. 9–11, 1303–1307 –

In April 2013, this publication was one of the 10 most-accessed articles in International Journal of Quantum Chemistry.
In March 2014, it was the third most consulted article of the International Journal of Quantum Chemistry acording the Wiley Online Library.
Adèle D. Laurent and Denis Jacquemin,
TD-DFT benchmarks: A review
International Journal of Quantum Chemistry, 2013 – DOI 10.1002/qua.24438

Siwar Chibani, Azzam Charaf-Eddin, Boris Le Guennic, and Denis Jacquemin,
Boranil and Related NBO Dyes: Insights From Theory

J. Chem. Theory Comput. , 2013, 9, 3127–3135 – DOI 10.1021/ct400392r

Ymène Houari, Denis Jacquemin, and Adèle D. Laurent,
Methodological Keys for Accurate pKa* Simulations

Phys. Chem. Chem. Phys. , 2013, 15, 11875–11882 – DOI 10.1039/C3CP50791B

Aurélie Perrier, Stéphane Aloise, Massimo Olivucci, and Denis Jacquemin,
Inverse versus Normal Dithienylethenes: Computational Investigation of the Photocyclization Reaction
J. Phys. Chem. Lett. , 2013, 4, 2190−2196 – DOI 10.1021/jz401009b

In April 2014, this publication was in the Top 3 most downloaded articles over the last 12 months in JCTC.
In October 2013, it was in the Top 20 most downloaded articles over the last 12 months in JCTC.
In May 2013, it was one of the 20 most downloaded articles in JCTC.
Azzam Charaf-Eddin, Aurélien Planchat, Benedetta Mennucci, Carlo Adamo, and Denis Jacquemin,
Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT,
JCTC, 2013, 9 (6), pp 2749–2760 – 10.1021/ct4000795

Zhongrui Chen, Michel Giorgi, Denis Jacquemin, Mourad Elhabiri, and Olivier Siri,
Azacalixphyrin: The Hidden Porphyrin Cousin Brought to Light Angew ,
Chem. Int., 2013, 52, 6250–6254 – 10.1002/anie.201301217

Julien Massin,Azzam Charaf-Eddin,Florence Appaix,Yann Bretonnière,Denis Jacquemin, Boudewijn van der Sanden,Cyrille Monnereau and Chantal Andrauda,
A water soluble probe with near infrared two-photon absorption and polarity-induced fluorescence for cerebral vascular imaging
Chemical Science,2013 – 10.1039/C3SC22325F

Diane Bousquet, Ryoichi Fukuda, Phornphimon Maitarad, Denis Jacquemin, Ilaria Ciofini, Carlo Adamo, and Masahiro Ehara,
Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study,
J. Chem. Theory Comput. 2013, 9, 2368−2379, DOI:10.1021/ct400097b

Lucie Ordronneau, Vincent Aubert, Véronique Guerchais, Abdou Boucekkine, Hubert Le Bozec, Anu Singh, Isabelle Ledoux, and Denis Jacquemin,
The First Hexadithienylethene-Substituted Tris(bipyridine)metal Complexes as Quadratic NLO Photoswitches: Combined Experimental and DFT Studies,
Chem. Eur. J. 2013, 19, 5845 – 5849, DOI:10.1002/chem.201300517

Boris Le Guennic, Siwar Chibani, Azzam Charaf-Eddin, Julien Massue, Raymond Ziessel, Gilles Ulrich and Denis Jacquemin,
The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFT,
Phys. Chem. Chem. Phys. 2013, 15, 7534-7540, DOI: 10.1039/c3cp50669j

Aurélie Perrier, François Maurel, Wesley R. Browne and Denis Jacquemin,
Full ring closing in a diarylethene hexamer: insights from theory,
Chem. Commun. 2013, 49, 4247-4249, DOI: 10.1039/c2cc37043c

Stéphane ALOÏSE, Michel SLIWA, Guy BUNTINX, Stéphanie DELBAERE, Aurélie PERRIER, François MAUREL, Denis JACQUEMIN and Michinori TAKESHITAE
Do inverse dithienylethenes behave as normal ones? A joint spectroscopic and theoretical investigation
Physical Chemistry Chemical Physics
, 2013 – DOI : 10.1039/c3cp43806f

S. Chibani, B. Le Guennic, A. Charaf-Eddin, A. D. Laurent and D. Jacquemin,
Revisiting the Optical Signatures of BODIPY with Ab Initio Tools,
Chem. Sci., 2013,4, 1950-1963, DOI:10.1039/C3SC22265A

Carlo ADAMO and Denis JACQUEMIN,
The calculations of excited-state properties with Time-Dependent Density Functional Theory,
Chem. Soc. Rev. 2013, 42, 845-856, DOI:10.1039/c2cs35394f

Interplay between solvent models and predicted optical spectra: A TD-DFT study
of 7-OH-coumarin

Chemical Physics Letters, 2013 – DOI : 10.1016/j.cplett.2012.11.075

Hiroyuki Nitadori, Lucie Ordronneau, Julien Boixel, Denis Jacquemin, Abdou Boucekkine, Anu Singh, Munetaka Akita, Isabelle Ledoux, Véronique Guerchaisa, and Hubert Le Bozec,
Photoswitching of the second-order nonlinearity of a tetrahedral octupolar multi DTE-based copper(I) complex,
Chem. Commun. 2012, 48, 10395–10397, DOI:10.1039/c2cc34999j

On the Computation of Adiabatic Energies in Aza-Boron-Dipyrromethene Dyes
JCTC, 2012 – DOI : 10.1021/ct300618j

Aurélie PERRIER, François MAUREL, and Denis JACQUEMIN
Single Molecule Multiphotochromism with Diarylethenes
Acc. Chem. Res., 2012 – DOI: 10.1021/ar200214k

Denis JACQUEMIN, Aurélien PLANCHAT, Carlo ADAMO and Benedetta MENNUCCI,
A TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes,
J. Chem. Theory Comput., 2012, 8 (7), pp 2359–2372, DOI:10.1021/ct300326f

A DFT study of magnetic interactions in photoswitchable systems
Chemical Physics Letters, 2012 – DOI:10.1016/j.cplett.2012.05.040,

Ilaria CIOFINI, Tangui LE BAHERS, Carlo ADAMO, Fabrice ODOBEL, and Denis JACQUEMIN, Through-Space Charge Transfer in Rod-Like Molecules: Lessons from Theory
J. Phys. Chem. C, 2012DOI:10.1021/jp3030667,
erata : DOI: 10.1021/jp3030667,

Denis Jacquemin, Yan Zhao, Rosendo Valero, Carlo Adamo, Ilaria Ciofini, and Donald G. Truhlar, Verdict: Time-Dependent Density Functional Theory “Not Guilty” of Large Errors for Cyanines
JCTC Journal of Chemical Theory and Computation, 2012 – DOI: 10.1021/ct200721d

Céline Dupont, Élise Dumont and Denis Jacquemin,
Superior Performance of Range-Separated Hybrid Functionals for Describing σ* ← σ UV−Vis Signatures of Three-Electron Two-Center Anions
J. Phys. Chem. A, 2012 DOI: 10.1021/jp211875r

On 8th March 2012, this publication was the third most consulted article of the PCCP journal acording the RSC Publishing website.
Denis Jacquemin, Tangui Le Bahers, Carlo Adamo, Ilaria Ciofini
What is the best atomic charge model to describe through-space charge-transfer excitations ?
Phys. Chem. Chem. Phys., 2012 – DOI 10.1039/C2CP40261K
see section “all downloads”

Here is the first publication concerning MARCHES :
D. Jacquemin, E. Bremond, I. Ciofini and C. Adamo
Impact of Vibronic Couplings on Perceived Colors: Two Anthraquinones as Working Example
J. Phys. Chem. Lett. 3 (2012) 468-471 – DOI : 10.1021/jz201552x