• 
  Valentin Milia, Nathalie Tarrat, Christophe Zanon, Juan Cortés, Mathias Rapacioli. Exploring Molecular Energy Landscapes by Coupling the DFTB Potential with a Tree-Based Stochastic Algorithm: Investigation of the Conformational Diversity of Phthalates. Journal of Chemical Information and Modeling, 2024, 64 (8), pp.3290-3301. ⟨10.1021/acs.jcim.3c01981⟩. ⟨hal-04517230⟩
• 
  Hassan Lamsaadi, Dorian Beret, Ioannis Paradisanos, Pierre Renucci, Delphine Lagarde, et al.. Kapitza-resistance-like exciton dynamics in atomically flat MoSe2-WSe2 lateral heterojunction. Nature Communications, 2023, 14 (1), pp.5881. ⟨10.1038/s41467-023-41538-6⟩. ⟨hal-04268306⟩
• 
  Anne Ponchet, Nathalie Tarrat, Teresa Hungria, Magali Benoit, Marie-José Casanove, et al.. Morphology and symmetry driven by lattice accommodation in polycrystalline bcc-fcc core-shell metallic nanoparticles. Journal of Applied Physics, 2023, 134, pp.205301. ⟨10.1063/5.0169818⟩. ⟨hal-04294073⟩
• 
  William Margerit, Antoine Charpentier, Cathy Maugis-Rabusseau, Johann Christian Schön, Nathalie Tarrat, et al.. IGLOO: An Iterative Global Exploration and Local Optimization Algorithm to Find Diverse Low-Energy Conformations of Flexible Molecules. Algorithms, 2023, 16 (10), pp.476. ⟨10.3390/a16100476⟩. ⟨hal-04247201⟩
• 
  Juan Esteban Montoya Cardona, Antoine Salichon, Nathalie Tarrat, Emilie Gaudry, David Loffreda. Structural, Ordering and Magnetic Properties of PtNi Nanoalloys Explored by Density Functional Theory and Stability Descriptors. Journal of Physical Chemistry C, 2023, 127 (36), pp.18043-18057. ⟨10.1021/acs.jpcc.3c03541⟩. ⟨hal-04245124⟩
• 
  Nathalie Tarrat, David Loffreda. Morphological Sensitivity of Silver Nanoparticles to Environment. Environmental science‎.Nano, 2023, 10 (7), pp.1754-1767. ⟨10.1039/D2EN01129H⟩. ⟨hal-04178560⟩
• 
  Grégoire Salomon, Nathalie Tarrat, Johann Christian Schön, Mathias Rapacioli. Low-Energy Transformation Pathways between Naphthalene Isomers. Molecules, 2023, 28 (15), pp.5778. ⟨10.3390/molecules28155778⟩. ⟨hal-04206817⟩
• 
  Jerome Vernieres, Nathalie Tarrat, Sean Lethbridge, Erica Watchorn-Rokutan, Thomas Slater, et al.. Influence of air exposure on structural isomers of silver nanoparticles. Communications Chemistry, 2023, 6 (1), pp.19. ⟨10.1038/s42004-023-00813-9⟩. ⟨hal-04178568⟩
• 
  Bohdan Andriyevsky, Nathalie Tarrat, Juan Cortés, Johann Christian Schön. Dehydrogenation versus deprotonation of disaccharide molecules in vacuum: a thorough theoretical investigation. Royal Society Open Science, 2022, 9 (10), ⟨10.1098/rsos.220436⟩. ⟨hal-03817247⟩
• 
  T. Vasina, J. Bernard, Magali Benoit, F. Calvo. The Debye temperature of iron nanoparticles : how far from the bulk ?. Physical Review B, 2022, 105 (24), pp.245406. ⟨10.1103/PhysRevB.105.245406⟩. ⟨hal-03759867⟩

105