Academic staff

Denis JACQUEMIN

Professor
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

General chemistry, theoretical chemistry, modeling, chemometrics, thermodynamics

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)

Positions:

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

Education:

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

Bibliometry:

Author of more than 650 publications in international journals
> 24000 citations (excl. self, Web-of-Science)
Facteur H=78, 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 :

Editor :

Selected review articles

C. Adamo and D. Jacquemin*, The Calculations of Excited-State Properties with Time-Dependent Density Functional Theory, Chem. Soc. Rev., tutorial review, 42 (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 Quality, J. 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 29 October 2024.