• 
  Toyese Oyegoke, Achraf Sadier, Sara Navarro-Jaén, Alessia Ventimiglia, Nikolaos Dimitratos, et al.. Enhancing 5-hydroxymethylfurfural oxidation to 2,5-furan-dicarboxylic acid with Au-supported catalysts: Optimizing reaction parameters and unraveling degradation mechanism through DFT calculations. Catalysis Today, 2025, 445, ⟨10.1016/j.cattod.2024.115086⟩. ⟨hal-04728627⟩
• 
  Agustin Salcedo, Stefano Caputo, Sophie Loehlé, Stephan N Steinmann, Carine Michel. Molecular modeling of the diffusion of ammonia through corrosion inhibitor films on copper. Corrosion Science, 2024, 240, pp.112491. ⟨10.1016/j.corsci.2024.112491⟩. ⟨hal-04728614⟩
• 
  Oscar Lloyd Williams, Claudia Cox, Meng Yuan Zhang, Martina Lessio, Olivia Rusli, et al.. Cation induced changes to the structure of cryptophane cages. Dalton Transactions, 2024, ⟨10.1039/D4DT01824A⟩. ⟨hal-04721934⟩
• 
  Masoud Shahrokhi, Céline Chizallet, David Loffreda, Pascal Raybaud. Effect of Oxidized Tin Interfacial Atoms on Methylcyclohexane Dehydrogenation Catalyzed by γ‐Alumina Supported Platinum Clusters. ChemCatChem, 2024, pp.e202401300. ⟨10.1002/cctc.202401300⟩. ⟨hal-04747228⟩
• 
  Kamila Lupinska, Sonia Kotowicz, Anna Grabarz, Mariola Siwy, Karolina Sulowska, et al.. Emission in the Biological Window from AIE-Based Carbazole-Substituted Furan-Based Compounds for Organic Light-Emitting Diodes and Random Lasers. ACS Omega, 2024, 9 (39), pp.40769-40782. ⟨10.1021/acsomega.4c05484⟩. ⟨hal-04722103⟩
• 
  Sebastian Godoy-Gutierrez, Anthony Ropp, Karim Azouzi, Julien Pilmé, Sophie Carenco, et al.. Structure Sensitivity, Magnetization, and Topological Analysis in DFT Models of Ni Nanoparticles and Surfaces Functionalized by Adsorbed Trimethylphosphine. Journal of Physical Chemistry C, 2024, 128 (39), pp.16501-16513. ⟨10.1021/acs.jpcc.4c05040⟩. ⟨hal-04747204⟩
• 
  Maxime Kermarrec, Elise Dumont, Natacha Gillet. What tunes guanine ionization potential in a nucleosome ? An all-in-one systematic QM/MM assessment. Biophysical Journal, 2024, 123 (18), pp.3100-3106. ⟨10.1016/j.bpj.2024.07.009⟩. ⟨hal-04726294⟩
• 
  Claude Sauter, Dominique Housset, Julien Orlans, Raphaël de Wijn, Kévin Rollet, et al.. Nucleating agent crystallophore induces instant protein crystallization. Crystal Growth & Design, 2024, 24 (16), pp.6682-6690. ⟨10.1021/acs.cgd.4c00600⟩. ⟨hal-04685502⟩
• 
  T. Brotin. CHIROPTICAL PROPERTIES OF ENANTIOPURE CRYPTOPHANES. 8th conference on vibrational SPECTROSCOPY, Aug 2024, BOCHUM, Germany. ⟨hal-04720285⟩
• 
  Quyen Van Nguyen, Denis Frath, Frederic Lafolet, Jean Christophe Lacroix, Pascal Martin. Control of the Molecular Function through a Decoupling Unit. Journal of Physical Chemistry C, 2024, 128 (31), pp.13264-13270. ⟨10.1021/acs.jpcc.4c02324⟩. ⟨hal-04662911⟩
• 
  Mohammed Bin Jassar, Carine Michel, Sara Abada, Theodorus de Bruin, Sylvain Tant, et al.. A Perspective on the Molecular Modeling of Electrolyte Decomposition Reactions for Solid Electrolyte Interphase Growth in Lithium‐Ion Batteries. Advanced Functional Materials, 2024, 34 (30), pp.2313188. ⟨10.1002/adfm.202313188⟩. ⟨hal-04693636⟩
• 
  Nicolas Scaglione. Selective separation of gases by carboxylate phosphonium ionic liquids. Analytical chemistry. Ecole normale supérieure de lyon - ENS LYON, 2024. English. ⟨NNT : 2024ENSL0030⟩. ⟨tel-04727638⟩
• 
  Stephan N. Steinmann, Abidi Nawras, Wei Ziyang, Göltl Florian, Sautet Philippe. Developments and applications towards realistic and reliable atomistic models in heterogeneous electrocatalysis. 18th ICC International Conference on Catalysis, Jul 2024, Lyon, France. ⟨hal-04704320⟩
• 
  Agustin Salcedo, David Loffreda, Carine Michel. Ab initio thermodynamic study of the oxidative dispersion of Pt nanoparticles on ceria. 18th International Congress on Catalysis, Jul 2024, Lyon, France. ⟨hal-04728711⟩
• 
  Marine Labro. Synthèse de nouvelles prodrogues photoactivables ciblant les G-quadruplexes : étude de la photoréaction et design moléculaire pour améliorer la biocompatibilité et l'efficacité d'une nouvelle thérapie anti-cancer. Chimie organique. Ecole normale supérieure de lyon - ENS LYON, 2024. Français. ⟨NNT : 2024ENSL0020⟩. ⟨tel-04719173⟩
• 
  Barbara Browning, Nuno Batalha, Margarida Costa Gomes, Dorothée Laurenti, Noureddine Lebaz, et al.. Hydrotreatment of Sewage Sludge Derived Hydrothermal Liquefaction Biocrude. Part I: Experimental. Energy & Fuels, 2024, 38 (13), pp.11793-11804. ⟨10.1021/acs.energyfuels.4c00883⟩. ⟨hal-04658091⟩
• 
  Mathieu Cancade, Margarida Costa Gomes, Agilio A. H. Padua. Investigating electrolytes for divalent ion batteries: from molecular dynamics to experiments. Journée de Printemps SCF Rhône-Alpes, Jun 2024, Grenoble, France. . ⟨hal-04734964⟩
• 
  Jianan Xu, Laurent Bonneviot, Yannick Guari, Cyrille Monnereau, Kun Zhang, et al.. Matrix Effect on Singlet Oxygen Generation Using Methylene Blue as Photosensitizer. Inorganics, 2024, 12 (6), pp.155. ⟨10.3390/inorganics12060155⟩. ⟨hal-04649754⟩
• 
  Antoine Salichon, Agustin Salcedo, Carine Michel, David Loffreda. Theoretical study of structure sensitivity on ceria‐supported single platinum atoms and its influence on carbon monoxide adsorption. Journal of Computational Chemistry, 2024, 45 (25), pp.2167-2179. ⟨10.1002/jcc.27393⟩. ⟨hal-04728557⟩
• 
  Tarek Moufawad, Abdenacer Idrissi, Margarida Costa Gomes, Sophie Fourmentin. Insights on the solvation of toluene by deep eutectic solvents. Journal of Molecular Liquids, 2024, 402, pp.124753. ⟨10.1016/j.molliq.2024.124753⟩. ⟨hal-04555204⟩

1 674