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05 40 00 63 20
Groupe de recherche
Chimie Théorique et Modélisation
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Permanent
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Chercheur
Batiment
A12
Etage
3° Est
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Publications
(). Elasticity of dense anisotropic carbons: A machine learning model of the structure–property relationship informed by large scale molecular dynamics data. In Acta Materialia (Vol. 270, p. 119851). https://doi.org/10.1016/j.actamat.2024.119851
(). Molecular Simulation of Argon Adsorption and Diffusion in a Microporous Carbon with Poroelastic Couplings. In Langmuir (Vol. 39, Issue 27, p. 9384-9395). https://doi.org/10.1021/acs.langmuir.3c00865
(). Development of Atomistic Kerogen Models and Their Applications for Gas Adsorption and Diffusion: A Mini-Review. In Energy and Fuels (Vol. 37, Issue 3, p. 1678-1698). https://doi.org/10.1021/acs.energyfuels.2c03633
(). Methane Diffusion in a Flexible Kerogen Matrix. In Journal of Physical Chemistry B (Vol. 123, Issue 26, p. 5635-5640). https://doi.org/10.1021/acs.jpcb.9b03266
(). Evolution of Threshold Displacement Energy in Irradiated Graphite. In Physical Review Applied (Vol. 10, Issue 6, p. 064040). https://doi.org/10.1103/PhysRevApplied.10.064040
(). Poroelasticity of Methane-Loaded Mature and Immature Kerogen from Molecular Simulations. In Langmuir (Vol. 34, Issue 45, p. 13766-13780). https://doi.org/10.1021/acs.langmuir.8b02534
(). From cellulose to kerogen: Molecular simulation of a geological process. In Chemical Science (Vol. 8, Issue 12, p. 8325-8335). https://doi.org/10.1039/c7sc03466k
(). Mechanism of strength reduction along the graphenization pathway. In Science Advances (Vol. 1, Issue 10, p. 1501009). https://doi.org/10.1126/sciadv.1501009
(). A large-scale molecular dynamics study of the divacancy defect in graphene. In Journal of Physical Chemistry C (Vol. 118, Issue 15, p. 8200-8216). https://doi.org/10.1021/jp501028n
(). Carbon-ceramic (AlN) interfaces from liquid quench ab initio molecular dynamics simulations. In Molecular Simulation (Vol. 40, Issue 1-3, p. 160-168). https://doi.org/10.1080/08927022.2013.847538
(). Analysis and molecular modeling of pyrolytic carbons nanotextures. In High Temperature Ceramic Matrix Composites 8 (p. 45-53). https://doi.org/10.1002/9781118932995.ch6
(). Nanoscale structure and texture of highly anisotropic pyrocarbons revisited with transmission electron microscopy, image processing, neutron diffraction and atomistic modeling. In Carbon (Vol. 80, Issue 1, p. 472-489). https://doi.org/10.1016/j.carbon.2014.08.087
(). Structure of an amorphous boron carbide film: An experimental and computational approach. In Chemistry of Materials (Vol. 25, Issue 13, p. 2618-2629). https://doi.org/10.1021/cm400847t
(). Structural features of pyrocarbon atomistic models constructed from transmission electron microscopy images. In Carbon (Vol. 50, Issue 12, p. 4388-4400). https://doi.org/10.1016/j.carbon.2012.05.015
(). Rippled nanocarbons from periodic arrangements of reordered bivacancies in graphene or nanotubes. In Journal of Chemical Physics (Vol. 136, Issue 12, p. 124705). https://doi.org/10.1063/1.3698202
(). Non-parametric synthesis of laminar volumetric textures from a 2D sample. In BMVC 2012 - Electronic Proceedings of the British Machine Vision Conference 2012. https://doi.org/10.5244/C.26.54
(). Microstructure of pyrocarbons from pair distribution function analysis using neutron diffraction. In Carbon (Vol. 50, Issue 4, p. 1563-1573). https://doi.org/10.1016/j.carbon.2011.11.035
(). Reaction mechanism for the thermal decomposition of BCl3 /CH 4 /H2 gas mixtures. In Journal of Physical Chemistry A (Vol. 115, Issue 42, p. 11579-11588). https://doi.org/10.1021/jp2039114
(). Methyldichloroborane evidenced as an intermediate in the chemical vapour deposition synthesis of boron carbide. In Journal of Nanoscience and Nanotechnology (Vol. 11, Issue 9, p. 8323-8327). https://doi.org/10.1166/jnn.2011.5105
(). Temperature induced transition from hexagonal to circular pits in graphite oxidation by O2 . In Applied Physics Letters (Vol. 99, Issue 4, p. 044102). https://doi.org/10.1063/1.3615801
(). Theoretical study of the decomposition of BCl3 induced by a H radical. In Journal of Physical Chemistry A (Vol. 115, Issue 18, p. 4786-4797). https://doi.org/10.1021/jp201035g
(). Hindered rotor models with variable kinetic functions for accurate thermodynamic and kinetic predictions. In Journal of Chemical Physics (Vol. 133, Issue 15, p. 154112). https://doi.org/10.1063/1.3504614
(). An image-guided atomistic reconstruction of pyrolytic carbons. In Applied Physics Letters (Vol. 95, Issue 23, p. 231912). https://doi.org/10.1063/1.3272949
(). Molecular dynamics of carbon dioxide, methane and their mixtures in a zeolite possessing two independent pore networks as revealed by computer simulations. In Journal of Physical Chemistry B (Vol. 113, Issue 42, p. 13761-13767). https://doi.org/10.1021/jp902829j
(). Formation of multiwall fullerenes from nanodiamonds studied by atomistic simulations. In Physical Review B - Condensed Matter and Materials Physics (Vol. 80, Issue 15, p. 155420). https://doi.org/10.1103/PhysRevB.80.155420
(). The self-referential method for linear rigid bodies: Application to hard and Lennard-Jones dumbbells. In Journal of Chemical Physics (Vol. 130, Issue 2, p. 024101). https://doi.org/10.1063/1.3039190
(). Experimental and theoretical investigation of BCl3 decomposition in H2 . In Surface and Coatings Technology (Vol. 203, Issue 5-7, p. 643-647). https://doi.org/10.1016/j.surfcoat.2008.04.086
(). Molecular dynamics evidences of the full graphitization of a nanodiamond annealed at 1500 K. In Chemical Physics Letters (Vol. 454, Issue 4-6, p. 299-304). https://doi.org/10.1016/j.cplett.2008.02.025