Academic staff


Junior Member of the IUF 2012-2017

Contact details

CEISAM Lab, UMR CNRS 6230, Science and Technology Faculty, BP 92208, University of Nantes, 2, rue de la Houssinière, 44322 Nantes Cedex 3 France

0251125564 (n° interne : 455564)

Taught academic discipline(s)

General chemistry, theoretical chemistry, modeling, chemometrics, thermodynamics

Research topics

Research areas : Theoretical chemistry, quantum chemistry, theoretical spectroscopy

Research themes :

  • Optical spectra (absorption, fluorescence, phosphorescence, organic and inorganic dyes, fluorophores...)
  • Photochromism, single and coupled molecular switches.
  • Benchmarks (DFT functionals, BSE/GW and wave function approaches)
  • Reference values for excited-state energies and properties (chemical accuracy)
  • Proton transfer (DNA and ESIPT)
  • Linear and nonlinear optics (hyperpolarizabilities, two-photon absorption)

Activities / Resume


  • 09/10-: Professor, University of Nantes (France).
  • 10/03-08/10: Research associate (FNRS), University of Namur (Belgium).
  • 09/08-08/10: Teacher, University of Namur (Belgium).
  • 10/00-09/03: Post-doctoral researcher (FNRS), University of Namur (Belgium).
  • 08/00-09/00: Researcher (University), University of Namur (Belgium). Prof. J.M. André
  • 08/99-08/00: Post-doctoral researcher, QTP, University of Florida (USA). Prof. N.Y. Öhrn.
  • 10/95-09/99: Research assistant (FNRS), University of Namur (Belgium). Prof. J.M. André


  • Nov. 2009 : Habilitation, University Pierre and Marie Curie (Paris, France). Thesis: Modeling the properties of electronic excited-states in molecules
  • Dec. 1998: PhD in Chemistry, Highest honours, University of Namur (Belgium). Thesis: Developments of quantum chemistry methods for optimizing the geometry of stereo regular polymers
  • Jul. 1998 : Special Master in Chemistry and Physics, Highest honours, University of Namur (Belgium). Thesis: Theoretical study of the first hyperpolarizability of polymethineimine chains
  • Jun. 1995: Master in Chemistry, Highest honours, University of Namur (Belgium). Thesis: Developments of quantum chemistry methods for evaluating the hyperpolarizability of stereoregular polymers


  • Author of more than 550 publications in international journals
  • 14500 citations (excl. self)
  • H-index=64, M-index=2.6, i-10=238
  • Since 2005, More than 50 articles in AIP Top 20, ACS The Most, RSC Top 10 and Elsevier Hottest Article
  • Author of many covers (Chem. Phys. Lett., Phys. Chem. Chem. Phys., J. Phys. Chem. B, Chem. Soc. Rev., Chem. Sci, Chem. Eur. J., Eur. J. Org. Chem., Chem. Comm.).
  • RID E-9020-2011 link
  • ORCID 0000-0002-4217-0708 link

Editorial/Advisory boards :

  • Comput. Theor. Chem. (was Theochem, link) since january 2008.
  • Int. J. Quantum Chem (link) since january 2009.
  • Dyes Pigm. (link) from january 2013 to january 2020.
  • Phys. Chem. Chem. Phys. (link) since january 2017.
  • Molecules (link) since april 2018.
  • J. Phys. Chem. Lett. (link) since january 2019.
  • ChemPhotoChem (link) since january 2021.
Editor :
  • Dyes Pigm. (link) since february 2020 as associate editor.

Additional informations

Selected 2020 publications:
  • A. Chrayteh, C. Ewels*, D. Jacquemin* 
    Dual Fluorescence in Strap ESIPT Systems: A Theoretical Study 
    Phys. Chem. Chem. Phys. 22 (2020) 854-863 doi
  • L. Lavaud, C. Azarias, G. Canard*, S. Pascal, J. Galiana, M. Giorgi, Z. Chen, D. Jacquemin*, O. Siri* 
    Fused Bis-Azacalixphyrin that Reaches NIR-II Absorption 
    Chem. Comm. 56 (2020) 896-899 doi 
  • P. F. Loos*, D. Jacquemin* 
    Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?
    J. Phys. Chem. Lett. 11 (2020) 974-980 doi  
  • L. Cupellini*, D. Calvani, D. Jacquemin, B. Mennucci* 
    Charge Transfer from the Carotenoid can Quench Chlorophyll Excitation in Antenna Complexes of Plants
    Nature Commun. 11 (2020) 662 (8p) doi 
  • R. Duwald, J. Bosson, S. Pascal, S. Grass, F. Zinna, C. Besnard,L. Di Bari, D. Jacquemin*, J. Lacour* 
    Merging Polyacenes and Cationic Helicenes: from Weak to Intense Chiroptical Properties in the Far Red Region
    Chem. Sci. 11 (2020) 1165-1169 doi 
  • P. F. Loos*, F. Lippirani*, M. Boggio-Pasqua, A. Scemama, D. Jacquemin* 
    A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules
    J. Chem. Theory Comput. 16 (2020) 1711-1741 doi 
  • P. F. Loos*, A. Scemama, D. Jacquemin* 
    The Quest For Highly Accurate Excitation Energies: A Computational Perspective
    J. Phys. Chem. Lett. 11 (2020) 2374-2383  doi
  • P. F. Loos*, A. Scemama, M. Boggio-Pasqua, D. Jacquemin*
    A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals
    J. Chem. Theory Comput. 16 (2020)  3720-3736 doi
  • D. C. Young, M. Tasior, A. D. Laurent, L. Dobrzycki, M. K. Cyranski, N. Tkachenko*, D. Jacquemin*, D. T. Gryko*
    Photostable Orange-Red Emitting Unsymmetrical Diketopyrrolopyrrole-BODIPY Hybrids
    J. Mater. Chem. C 8 (2020) 7708-7717 doi 
  • B. Osmiamlowski*, E. F. Petrusevich, M. A. Antoniak, I. Grela, M. A. Bin Jassar, M. Nyk, J. M. Luis, B. Jedrzejewska, R. Zalesny, D. Jacquemin*
    Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes
    J. Phys. Chem. Lett. 11 (2020) 5920-5925 doi
  • K. Skonieczny, I. Papadopoulos, D. Thiel, K. Gutkowski, P. Haines, P. M. McCosker, A. D. Laurent, P. A. Keller, T. Clark, D. Jacquemin*, D. M. Guldi*, D. T. Gryko*
    How to Make Nitroaromatics Glow: Next Generation Large, X-Shaped, Centrosymmetric Diketopyrrolopyrroles
    Angew. Chem. Int. Ed. 59 (2020) 16104-16113 doi  
  • P. Liesfeld, Y. Garmshausen, S. Budzak, J. Becker, A. Dallmann, D. Jacquemin*, S. Hecht*
    Highly Cooperative Photoswitching in Dihydropyrene Dimers
    Angew. Chem. Int. Ed., 59 (2020) 19352-19358 doi 
  • L. N. Lameijer, S. Budzak, N. A. Simeth, M. J. Hansen, B. L. Feringa, D. Jacquemin*, W. Szymanski*
    General Principles for the Design of Visible-Light-Responsive Photoswitches: Tetra-ortho-Chloro-Azobenzenes
    Angew. Chem. Int. Ed., 59 (2020) 21663-21670 doi
  • A. Chrayteh, C. Ewels*, D. Jacquemin* 
    TD-DFT and CC2 Insights into the Dual-Emissive Behavior of 2-(2'-Hydroxyphenyl)Oxazoles core and their Derivatives
    Phys. Chem. Chem. Phys., 22 (2020) 25066-25074 doi
  • A. Chrayteh, A. Blondel, P.F. Loos, D. Jacquemin* 
    A Mountaineering Strategy to Excited States: Highly-Accurate Oscillator Strengths and Dipole Moments of Small Molecules
    J. Chem. Theory Comput., accepted for publication doi
Full publication list (last update: 07/20): PDF