Theoretical Chemistry and Artificial Intelligence

Within the Institute of Analytical Sciences, the CTIA group (Theoretical Chemistry and Artificial Intelligence) is a multidisciplinary team combining theoretical chemistry, molecular modeling and machine learning tools.

 

Research areas

The CTIA group (Theoretical Chemistry and Artificial Intelligence) is involved in a variety of research areas at the crossroads of chemistry, modeling, artificial intelligence and data processing. The team remains open to new multidisciplinary collaborations and innovative partnerships. Our main lines of research include:

Theoretical Chemistry and Modeling: we develop semi-quantitative physico-mathematical models to understand, interpret and ultimately predict chemical reactivity (Conceptual DFT). We explore reaction mechanisms, molecule structure and chemical properties (reactivity descriptors) using advanced modeling methods (quantum chemistry) for an in-depth understanding of physico-chemical mechanisms.

Machine learning for Chemistry: we develop tailor-made artificial intelligence algorithms and machine learning tools for the analysis and prediction of chemical data, experimental spectra or experimental parameters directly, accelerating for example the discovery of new compounds and reaction pathways.

Statistical analysis: we use advanced chemometrics techniques to extract valuable information from complex chemical data, improving the quality of results and decision–making in a variety of applications.

Research projects

In progress

Partnerships

In progress

Experimental and instrumental capabilities

In progress

Staff

  • Researchers

    • Henry CHERMETTE
    • Guillaume HOFFMANN
    • Christophe MORELL

  • Engineers and Technicians

    • Christelle BONNEFOY

  • PHD students

    • Micaïs MENEAU
    • Fabien TORRALBA

  • Post-doctoral fellows

    • OLIVIER AROULE

Publications (sources HAL)

Journal articles (29 documents )

  • Habiba Boudiaf, Nadjia Latelli, Roumaissa Khelifi, Salima Hamadouche, Lynda Merzoud, et al.. Investigation of free radical scavenging activities of some Isatin Schiff bases (O H versus N H). A DFT Study. Chemical Physics Impact, 2025, 11, pp.100904. ?10.1016/j.chphi.2025.100904?. ?hal-05242236?
  • Samira Zeroual, Saad Bouchekioua, Rafik Menacer, Guillaume Hoffmann, Henry Chermette. In Silico Study: DFT / TDDFT /Admet and Molecular Docking, of Some Phytochemical Components of Plants Widely Used for the Treatment of COVID‐19. International Journal of Quantum Chemistry, 2025, 125 (8), ?10.1002/qua.70025?. ?hal-05030787?
  • Ragheb Khalil Bouriche, Douniazed Hannachi, Amel Messai, Christophe Morell, Amor Azizi, et al.. Electronic and optical properties of copper nanostructures for advanced applications. New Journal of Chemistry, 2025, 49 (25), pp.10730-10750. ?10.1039/d5nj01220a?. ?hal-05126601?
  • Rémi Grincourt, Guillaume Hoffmann, Frédéric Guégan, Vincent Tognetti, Laurent Joubert, et al.. Chemical reactivity from linear response eigenfunctions and eigenvalues. The Journal of Chemical Physics, 2025, 163 (13), pp.134118. ?10.1063/5.0277034?. ?hal-05300071?
  • Meriem Zaidi, Douniazed Hannachi, Djamila Samsar, Guillaume Hoffmann, Henry Chermette. Predicting and controlling the second-order NLO response in a new class of multi-decker sandwich clusters {µ-B2H2S2Pd(Cl)2}-(CoCp)n, (n = 2 to 5). Journal of Photochemistry and Photobiology A: Chemistry, 2025, 469 (8), pp.116523. ?10.1016/j.jphotochem.2025.116523?. ?hal-05126600?
  • Brahim Lakehal, Salima Lakehal, Hichem Bencherif, Douniazed Hannachi, Christophe Morell, et al.. Axial/Peripheral Halogen‐Substituted Phenoxy Boron Subphthalocyanines for Application as Electron Acceptors Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells: A DFT Approach. ChemistrySelect, 2024, 9 (46), ?10.1002/slct.202401629?. ?hal-04853862?
  • Carine Arnaudguilhem, Gaëlle Daniele, Christelle Bonnefoy, Odile Dedourge-Geffard, Emmanuelle Vulliet, et al.. Fate and impact at molecular level of diatrizoic acid and iohexol contrast agents in Dreissena polymorpha mollusks. Environmental Science and Pollution Research, 2024, 31 (49), pp.59507-59520. ?10.1007/s11356-024-35181-x?. ?hal-04764488?
  • Laura Fuster, Christelle Bonnefoy, Aurélie Fildier, Alain Geffard, Carine Arnaudguilhem, et al.. The iodinated contrast agent diatrizoic acid has an impact on the metabolome of the mollusc Dreissena polymorpha. Aquatic Toxicology, 2024, 276, pp.107087. ?10.1016/j.aquatox.2024.107087?. ?hal-04703402?
  • Christophe Morell, Yanis Abid Charef, Guillaume Hoffmann. Chemical reactivity inside carbon cages: theoretical insights from a fullerene confinement. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2024, 143 (9), pp.66. ?10.1007/s00214-024-03141-w?. ?hal-04990030?
  • Guillaume Hoffmann, Henry Chermette, Christophe Morell. Revisiting nucleophilicity: an index for chemical reactivity from a CDFT approach. Journal of Molecular Modeling, 2024, 30 (7), pp.232. ?10.1007/s00894-024-06020-0?. ?hal-04990034?
  • Pénélope Duval, Edwige Martin, Laurent Vallon, Pierre Antonelli, Maxime Girard, et al.. Pollution gradients shape microbial communities associated with ae. albopictus larval habitats in urban community gardens. FEMS Microbiology Ecology, 2024, 100 (11), pp.fiae129. ?10.1093/femsec/fiae129?. ?hal-04759892?
  • Ana-Maria Brezoiu, Mihaela Deaconu, Raul-Augustin Mitran, Nada Sedky, Frédéric Schiets, et al.. Antioxidant and Anti-inflammatory Properties of Wild Bilberry Fruit Extracts Embedded in Mesoporous Silica-type Supports. A Stability Study. Antioxidants , 2024, 13 (2), pp.250. ?10.3390/antiox13020250?. ?hal-04545936?
  • Guillaume Hoffmann, Frédéric Guégan, Vanessa Labet, Laurent Joubert, Henry Chermette, et al.. Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns. Journal of Computational Chemistry, 2024, 45 (20), pp.1716-1726. ?10.1002/jcc.27363?. ?hal-04990042?
  • Roumaissa Khelifi, Nadjia Latelli, Zoulikha Charifi, Christophe Morell, Henry Chermette. Predicting the activity of methoxyphenol derivatives antioxidants: II—Importance of the nature of the solvent on the mechanism, a DFT study. Journal of Computational Chemistry, 2024, 45 (12), pp.886 - 897. ?10.1002/jcc.27284?. ?hal-04749066?
  • Jihen Kallel, Oluwatoyin Aina, Pedro Marote, Claire Bordes, Yves Chevalier, et al.. Quantification of the association constant of caffeic acid‐cyclodextrin complex using a novel micro‐conductometric sensor for bitter taste masking of caffeic acid. Electroanalysis, In press, ?10.1002/elan.202400223?. ?hal-04715644?
  • Nabila Benabila, Hafida Merouani, Nadjia Latelli, Abd Alghani May, Christophe Morell, et al.. DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2023, 142 (11), pp.111. ?10.1007/s00214-023-03052-2?. ?hal-04279862?
  • Douniazed Hannachi, Noureddine Khelfaoui, Meriem Zaidi, Diha Yahiaoui, Salima Lakehal, et al.. The effect of resonance-assisted hydrogen bond on the second-order nonlinear optical properties of pyridine hydrazone photoswitches: a quantum chemistry investigation. New Journal of Chemistry, 2023, 47 (39), pp.18359-18373. ?10.1039/d3nj02848h?. ?hal-04279849?
  • Frédéric Guégan, Yanis Abid-Charef, Guillaume Hoffmann, Henry Chermette, Christophe Morell. Finishing (off) the Klopman–Salem model: the importance of density polarization energy. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2023, 142 (10), pp.104. ?10.1007/s00214-023-03040-6?. ?hal-04227348?
  • Léa Farouil, Yolène Duchaudé, Léa Zozo, Muriel Sylvestre, Florent Lafay, et al.. Cyclic voltammetry of immobilized particles as an alternative pesticide screening method for Aedes aegypti mosquitoes. Journal of Solid State Electrochemistry, 2023, 27 (5), pp.1249-1259. ?10.1007/s10008-023-05398-w?. ?hal-03989889?
  • Angelo Pio Sebaaly, Hugo Dias, Lorraine Christ, Lynda Merzoud, Henry Chermette, et al.. Insight into the Varying Reactivity of Different Catalysts for CO2 Cycloaddition into Styrene Oxide: An Experimental and DFT Study. International Journal of Molecular Sciences, 2023, 24 (3), pp.2123. ?10.3390/ijms24032123?. ?hal-04002418?
  • Djamel Taharchaouche, Nadjia Latelli, Hafida Merouani, Boussebbat Wahiba, Naima Mechehoud, et al.. Degradation by hydrolysis of three triphenylmethane dyes: DFT and TD-DFT study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2023, 142 (1), pp.10. ?10.1007/s00214-022-02950-1?. ?hal-03917879?
  • Gaëlle Daniele, Florent Lafay, Carine Arnaudguilhem, Sandra Mounicou, Alain Geffard, et al.. Evaluation of the accumulation of the iodinated contrast agents diatrizoic acid and iohexol in Dreissena polymorpha mollusks. Chemosphere, 2023, 312 (1), pp.137153. ?10.1016/j.chemosphere.2022.137153?. ?hal-03870563?
  • Chafia Sobhi, Lynda Merzoud, Souad Bouasla, Abdelmalek Khorief Nacereddine, Christophe Morell, et al.. Understanding the Mechanism and Regio-and Stereo selectivity of [3+2] Cycloaddition Reactions between Substituted Azomethine ylide and 3,3,3-Trifluoro-1-nitroprop-1-ene, within the Molecular Electron Density Theory. Journal of Computational Chemistry, In press, 44 (12), pp.1208-1220. ?10.1002/jcc.27080?. ?hal-03932754?
  • Aël Cador, Guillaume Hoffmann, Vincent Tognetti, Laurent Joubert. A theoretical study on aza-Michael additions. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2022, 141 (11), pp.70. ?10.1007/s00214-022-02921-6?. ?hal-04002432?
  • Imene Derbali, Olivier Aroule, Guillaume Hoffmann, R. Thissen, Christian Alcaraz, et al.. On the relevance of the electron density analysis for the study of microhydration and its impact on the formation of a peptide-like bond. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2022, ?10.1007/s00214-022-02893-7?. ?hal-03719937?
  • Nawel Redjem, Salima Lakehal, Aicha Lakehal, Christophe Morell, Lynda Merzoud, et al.. Reactivity and a Charge-Transfer Model Analysis in Aminopolycarboxylic–Metal Complexes. Inorganic Chemistry, 2022, 61 (11), pp.4673-4680. ?10.1021/acs.inorgchem.1c03860?. ?hal-04279835?
  • Guillaume Hoffmann, Muhammet Balcilar, Vincent Tognetti, Pierre Héroux, Benoît Gaüzère, et al.. Predicting experimental electrophilicities from quantum and topological descriptors: A machine learning approach. Journal of Computational Chemistry, 2020, 41 (24), pp.2124-2136. ?10.1002/jcc.26376?. ?hal-05281765?
  • Christophe Morell, André Grand, Alejandro Toro-Labbé. Theoretical support for using the Δf(r) descriptor. Chemical Physics Letters, 2006, 425 (4-6), pp.342-346. ?10.1016/j.cplett.2006.05.003?. ?hal-04230152?
  • Christophe Morell, André Grand, Alejandro Toro-Labbé. New Dual Descriptor for Chemical Reactivity. Journal of Physical Chemistry A, 2005, 109 (1), pp.205-212. ?10.1021/jp046577a?. ?hal-04230126?