Theoretical Chemistry and Artificial Intelligence

In progress

Research areas

In progress

Research projects

In progress

Partnerships

In progress

Experimental and instrumental capabilities

In progress

Staff

  • Researchers and professors

    • Henry CHERMETTE
    • Guillaume HOFFMANN
    • Christophe MORELL

  • Personnels techniques (en)

    • Christelle BONNEFOY
    • Pedro MAROTE

  • Postdoctoral fellows

    • OLIVIER AROULE

  • PhD students

    • Micaïs MENEAU
    • Fabien TORRALBA

Publications (sources HAL)

Journal articles (23 documents )

  • 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?
  • 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?
  • 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?
  • 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, ?10.1093/femsec/fiae129?. ?hal-04759892?
  • 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, ?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?
  • 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?
  • 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?
  • 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?
  • 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?