Academic staff


Senior Member of the IUF 2022-2027
Junior Member of the IUF 2012-2017

Contact details

CEISAM Lab, UMR CNRS 6230, Nantes University, 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 650 publications in international journals
  • > 22000 citations (excl. self, Web-of-Science)
  • Facteur H=74, M=2.6, i-100=53, i-10=457 (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 Web-of-Science or ou Google-Scholar

Editorial/Advisory boards :
  • ChemPhotoChem (link) since Jan 2021.
  • J. Phys. Chem. Lett. (link) from Jan 2019 to Dec 2023 (see below).
  • Molecules (link) since Apr 2018.
  • Phys. Chem. Chem. Phys. (link) since Jan 2017.
  • Dyes Pigm. (link) from Jan 2013 to Jan 2020 (see below).
  • Int. J. Quantum Chem (link) since Jan 2009.
  • Comput. Theor. Chem. (was Theochem, link) since Jan 2008.
Editor :
  • J. Phys. Chem. Lett. (link) since Jan 2024 as senior editor.
  • Dyes Pigm. (link) from Feb 2020 to Dec 2023 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 2023 publications

Theoretical contributions
  • Y. Damour*, R. Quintero-Monsebaiz, M. Caffarel, D. Jacquemin, F. Kossoski, A. Scemama, P. F. Loos*, Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction QualityJ. Chem. Theory Comput. 19 (2023) 221-234 doi
  • I. C. D. Merritt, D. Jacquemin, M. Vacher*, Non-adiabatic Coupling in Trajectory Surface Hopping: How Approximations Impact Excited-State Reaction Dynamics, J. Chem. Theory Comput. 19 (2023) 1827-1842 doi
  • I. Knysh, K. Letellier, I. Duchemin, X. Blase*,  D. Jacquemin*, Excited State Potential Energy Surfaces of N-Phenylpyrrole upon Twisting: Reference Values and Comparison Between BSE/GW and TD-DFT, Phys. Chem. Chem. Phys. 25 (2023) 8376-8385 doi
  • I. Knysh, J. D. J. Villalobos-Castro, I. Duchemin, X. Blase*,  D. Jacquemin*, Exploring Bethe-Salpeter Excited-State Dipoles: The Challenging Case of Increasingly Long Push-Pull Oligomers, J. Phys. Chem. Lett. 14 (2023) 3727-3734 doi
  • M. H. E. Bousquet*, T. V. Papineau, K. Veys, D. E. Escudero, D. Jacquemin*, Extensive Analysis of the Parameters Influencing Radiative Rates Obtained Through Vibronic Calculations, J. Chem. Theory Comput. 19 (2023) 5525-5547 doi
  • D. Jacquemin*, F. Kossoski, F. Gam, M. Boggio-Pasqua*, P. F. Loos*, Reference Vertical Excitation Energies for Transition Metal Compounds, J. Chem. Theory Comput. 19 (2023) in press doi
Joint works with experimental groups
  •  N. Ledos, D. Tondelier,  B. Geffroy, D. Jacquemin*, P. A. Bouit*, M. Hissler*, Reaching the 5% Theoretical Limit of Fluorescent OLEDs with Push-Pull Benzophospholes, J. Mater. Chem. C 29 (2023) 3826-3831 doi 
  • J. F. Longevial, I. Knysh, S. Al Shehim, L. Khrouz, A. Pandurangan, S. Pascal, G. Canard, C. Bucher*, D. Jacquemin*, O. Siri*, Proton-Coupled Electron Transfer in a Pivaloyl-Substituted Dihydro-Tetraazapentacene, Electrochim. Acta 449 (2023) 142224 doi 
  • T. Munteanu, V. Mazan, M. Elhabiri, C. Benbouziyane, G. Canard, D. Jacquemin*, O. Siri*, S. Pascal*,A Strategy to Design Substituted Tetraamino-Phenazines and Access to a NIR-Absorbing Hexaamino-Phenazinium Dye, Org. Lett. 25 (2023) 3886-3891 doi 
  • T. Stoerkler, G. Ulrich, A. D. Laurent, D.Jacquemin*, J. Massue*, Interplay between Dual-State and Aggregation-Induced Emission with ESIPT Scaffolds Containing Triphenylamine Substituents: Experimental and Theoretical Studies, J. Org. Chem. 88 (2023) 9225-9236 doi
  • T. Baron, W. Naim, I. Nikolinakos, B. Andrin, Y. Pellegrin, D. Jacquemin*,  S. Haacke*, F. Sauvage*, F. Odobel*, Transparent and Colorless DSSC Featuring Thienyl-Pyrrolopyrrole Cyanine Sensitizers, J. Mater. Chem. A 11 (2023) 16767-16775 doi
Full publication list (last update: 11/23): Pub-11-23.pdf
Mis à jour le 12 April 2024.