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Mr AUREL Philippe

Téléphone 05 40 00 22 43
Groupe de recherche Chimie Théorique et Modélisation
Statut Permanent
Poste ITA/BIATSS
Batiment A12
Etage 3° Est
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Publications

Polewczyk, F., Leyssale, J.M., Aurel, P., Pineau, N., Denoual, C., Vignoles, G.L., Lafourcade, P. (). 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
Lescos, L., Beaujean, P., Tonnelé, C., Aurel, P., Blanchard-Desce, M., Rodriguez, V., De Wergifosse, M., Champagne, B., Muccioli, L., Castet, F. (). Self-assembling, structure and nonlinear optical properties of fluorescent organic nanoparticles in water. In Physical Chemistry Chemical Physics (Vol. 23, Issue 41, p. 23643-23654). https://doi.org/10.1039/d1cp03741b
Pétuya, C., Martin-Gondre, L., Aurel, P., Damay, F., Desmedt, A. (). Unraveling the metastability of the SI and SII carbon monoxide hydrate with a combined DFT-neutron diffraction investigation. In Journal of Chemical Physics (Vol. 150, Issue 18, p. 184705). https://doi.org/10.1063/1.5093202
Vuković, F., Leyssale, J.M., Aurel, P., Marks, N.A. (). 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
Gali, S.M., D'Avino, G., Aurel, P., Han, G., Yi, Y., Papadopoulos, T.A., Coropceanu, V., Brédas, J.L., Hadziioannou, G., Zannoni, C., Muccioli, L. (). Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility. In Journal of Chemical Physics (Vol. 147, Issue 13, p. 134904). https://doi.org/10.1063/1.4996969
Gamboa, A., Farbos, B., Aurel, P., Vignoles, G.L., Leyssale, J.M. (). Mechanism of strength reduction along the graphenization pathway. In Science Advances (Vol. 1, Issue 10, p. 1501009). https://doi.org/10.1126/sciadv.1501009
Pétuya, R., Larrégaray, P., Crespos, C., Aurel, P., Busnengo, H.F., Martínez, A.E. (). Scattering of atomic hydrogen off a H-covered W(110) surface: Hot-atom versus Eley-Rideal abstraction dynamics. In Journal of Physical Chemistry C (Vol. 119, Issue 6, p. 3171-3179). https://doi.org/10.1021/jp511847w
Idé, J., Mothy, S., Savoyant, A., Fritsch, A., Aurel, P., Méreau, R., Ducasse, L., Cornil, J., Beljonne, D., Castet, F. (). Interfacial dipole and band bending in model pentacene/C60 heterojunctions. In International Journal of Quantum Chemistry (Vol. 113, Issue 4, p. 580-584). https://doi.org/10.1002/qua.24006
Linares, M., Beljonne, D., Cornil, J., Lancaster, K., Brédas, J.L., Verlaak, S., Mityashin, A., Heremans, P., Fuchs, A., Lennartz, C., Idé, J., Méreau, R., Aurel, P., Ducasse, L., Castet, F. (). On the interface dipole at the pentacene-fullerene heterojunction: A theoretical study. In Journal of Physical Chemistry C (Vol. 114, Issue 7, p. 3215-3224). https://doi.org/10.1021/jp910005g
Castet, F., Aurel, P., Fritsch, A., Ducasse, L., Liotard, D., Linares, M., Cornil, J., Beljonne, D. (). Electronic polarization effects on charge carriers in anthracene: A valence bond study. In Physical Review B - Condensed Matter and Materials Physics (Vol. 77, Issue 11, p. 115210). https://doi.org/10.1103/PhysRevB.77.115210
Aurel, P., Fritsch, A., Ducasse, L., Linares, M., Cornil, J., Beljonne, D., Castet, F. (). A Valence Bond model to evaluate electronic parameters for charge transport in organic aggregates. In AIP Conference Proceedings (Vol. 963, Issue 2, p. 295-298). https://doi.org/10.1063/1.2836066