Academic staff


Senior Member of the IUF 2022-2027
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 associate (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 600 publications in international journals
  • > 20000 citations (excl. self, Web-of-Science)
  • Facteur H=71, M=2.5, i-10=418 (Web-of-Science)
  • 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.).
  • More bibliometric data on Publons or ou Google-Scholar

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 information

Selected review articles
  • C. Adamo and D. Jacquemin*, The Calculations of Excited-State Properties with Time-Dependent Density Functional Theory, Chem. Soc. Rev., tutorial review42 (2013) 845-856 doi
  • A. Fihey, A. Perrier, W. R. Browne and D. Jacquemin*, Multiphotochromic Molecular Systems, Chem. Soc. Rev. 44 (2015) 3719-3759 doi
  • B. Le Guennic* and D. Jacquemin*, Taking Up the Cyanine Challenge with Quantum Tools, Acc. Chem. Res.48(2015) 530-537 doi
  • X. Blase*, I. Duchemin and D. Jacquemin*,The Bethe-Salpeter Equation in Chemistry: Relations with TD-DFT, Applications and Challenges, Chem. Soc. Rev. 47 (2018) 1022-1043 doi
  • P. F. Loos*, A. Scemama and D. Jacquemin*, The Quest For Highly Accurate Excitation Energies: A Computational Perspective, J. Phys. Chem. Lett., perspective, 11 (2020) 2374-2383 doi
  • M. Véril, A. Scemama, M. Caffarel, F. Lipparini, M.  Boggio-Pasqua, D. Jacquemin* and P. F. Loos*, QUESTDB: a Database of Highly-Accurate Excitation Energies for the Electronic Structure Community, WIREs Comp. Mol. Sc. 11 (2021) e1517 (45 p) doi
Selected 2021 publications

Theoretical contributions
  • A. Chrayteh, A. Blondel, P. F. Loos and  D. Jacquemin*, A Mountaineering Strategy to Excited States: Highly-Accurate Oscillator Strengths and Dipole Moments of Small Molecules, J. Chem. Theory Comput. 17 (2021) 416-438 doi
  • R. Sarkar, M. Boggio-Pasqua, P. F. Loos* and D. Jacquemin*, Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments, J. Chem. Theory Comput. 17 (2021) 1117-1132 doi
  • P. F. Loos*, D. A. Matthews F. Lipparini and D. Jacquemin*, How Accurate are EOM-CC4 Vertical Excitation Energies?, J. Chem. Phys. 154 (2021) 221103 (6 p) doi
  • P. F. Loos*, M. Comin, X. Blase* and D. Jacquemin*, Reference Energies for Intramolecular Charge-Transfer Excitations, J. Chem. Theory Comput. 17 (2021) 3666-3686 doi
  • C. A. Guido*, A. Chrayteh, G. Scalmani, B. Mennucci* and D. Jacquemin*, Simple Protocol for Capturing both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models, J. Chem. Theory Comput. 17 (2021) 5155-5164 doi
Joint works with experimental groups
  • J. F. Longevial, Z. Chen, S. Pascal, D. Jacquemin* and Olivier Siri*, Stabilization of a 12-pi Electrons Diamino-Benzoquinonediimine Tautomer, Chem.Comm. 57 (2021) 548-551 doi
  • T. Pariat, M. Munch, M. Durko, J. Mysliwiec, P. Retailleau, P. M. Verite, D. Jacquemin*, J. Massue* and G. Ulrich*,  Impact of Heteroatom Substitution on Dual-State Emissive Rigidified 2-(2’-hydroxyphenyl)benzazole Dyes: Towards Ultra-Bright ESIPT Fluorophores, Chem. Eur. J. 27 (2021) 3483-3495 doi
  • J. Bosson*, G. M. Labrador, C. Besnard, D. Jacquemin* and J. Lacour*, Chiral Near-Infrared Fluorophores by Self-Promoted Oxidative Coupling of Cationic Helicenes with Amines/Enamines, Angew. Chem. Int. Ed. 60 (2021) 8733-8738 doi
  • A. Kumar Gupta,  W. Li, A. Ruseckas, C. Lian, C. L. Carpenter-Warren, D. B. Cordes, A. M. Z. Slawin, D. Jacquemin*, I. D. W. Samuel* and  Eli Zysman-Colman*, Thermally Activated Delayed Fluorescence Emitters with Intramolecular Proton Transfer for High Luminance Solution-Processed Organic Light-Emitting Diodes, ACS Appl. Mat. Inter. 13 (2021) 15459-15474 doi
  • Y. Yan, A. A. Sukhanov, M. H. E. Bousquet, Q. Guan, J. Zhao*,  V. K. Voronkova*, D. Escudero*, Y. Xing*, G. G. Gurzadyan* and D. Jacquemin*, Does Twisted pi-Conjugation Framework Always Induce Efficient Intersystem Crossing? A Case Study with Benzo[b]- and [a]phenanthrene-fused BODIPY Derivatives, J. Phys. Chem. B 125(2021)  6280-6295 doi
  • Z. Chen, S. Pascal, M. Daurat, L. Lichon, C. Nguyen, A. Godefroy, D. Durand, L. M. A. Ali, N. Bettache,  Magali Gary-Bobo*,  P. Arnoux, J. F. Longevial, A. D’Aleo, G. Marchand, D. Jacquemin* and Olivier Siri*, Modified Indulines: From Dyestuffs to in vivo Theranostic Agents, ACS Appl. Mat. Inter. 13 (2021) 30337-30349 doi
  • B. Osmialowski*,  E. F. Petrusevich, K. C. Nawrot, B. K. Paszkiewicz, M. Nyk, J. Zielak, B. Jedrzejewska, J. M. Luis, D. Jacquemin* and R. Zalesny*, Tailoring Nonlinear Absorption of Fluorescent Dyes by Substitution at a Boron Center, J. Mater. Chem. C 9 (2021) 6225-6233 doi 
  • J. D. Steen, D. R. Duijnstee, A. S. Sardjan, J. Martinelli, L. Kortekaas, D. Jacquemin* and W. R. Browne*, Electrochemically Driven Ring Opening and Closing of a Spiropyran, J. Phys. Chem. A 125 (2021) 3355-3361 doi
  • L. Breloy, Rana M., J. P. Malval, V. Brezova, D. Jacquemin*, S. Pascal,O. Siri* and D. L. Versace*, Azacalixphyrins as a Tremendous Alternative for the Free-Radical Photopolymerization under Visible and NIR Irradiation without the Need of Co-Initiators, Chem. Comm. 57 (2021) 8973-8976 doi
Full publication list (last update: 01/22): Pub-01-22.pdf