Zobrazeno 1 - 10 of 31 pro vyhledávání: '"Siwar Chibani"'
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Akademický článek
Machine learning approaches for the prediction of materials properties
Autor: Siwar Chibani, François-Xavier Coudert
Publikováno v: APL Materials, Vol 8, Iss 8, Pp 080701-080701-10 (2020)
We give here a brief overview of the use of machine learning (ML) in our field, for chemists and materials scientists with no experience with these techniques. We illustrate the workflow of ML for computational studies of materials, with a specific i
Externí odkaz: https://doaj.org/article/d60161f0cb384a89aed2032c33b43daf
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2
Speeding Up Discovery of Auxetic Zeolite Frameworks by Machine Learning
Autor: Siwar Chibani, Romain Gaillac, François-Xavier Coudert
Publikováno v: Chemistry of Materials
Chemistry of Materials, American Chemical Society, 2020, 32 (6), pp.2653-2663. ⟨10.1021/acs.chemmater.0c00434⟩
The characterization of the mechanical properties of crystalline materials is nowadays considered a routine computational task in DFT calculations. However, its high computational cost still prevents it from being used in high-throughput screening me
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2715d4671e74e6189f119c6d55ba775b
https://doi.org/10.1021/acs.chemmater.0c00434
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4
Performance of CuII-, PbII-, and HgII-Exchanged Mordenite in the Adsorption of I2, ICH3, H2O, CO, ClCH3, and Cl2: A Density Functional Study
Autor: Michael Badawi, Laurent Cantrel, Siwar Chibani, Sébastien Lebègue, János G. Ángyán, Israa Medlej
Publikováno v: ChemPhysChem
ChemPhysChem, Wiley-VCH Verlag, 2017, 18 (12), pp.1642-1652. ⟨10.1002/cphc.201700104⟩
Using periodic dispersion corrected Density Functional Theory, the adsorption of I2 and ICH3, which may be released during a severe nuclear accident, has been investigated for three divalent (Cu2+, Pb2+ and Hg2+) cation-exchanged mordenite with a Si/
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::875ebe51dc6e7ed7b2ffded1114255c2
https://doi.org/10.1002/cphc.201700104
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5
Evaluation of volatile iodine trapping in presence of contaminants: A periodic DFT study on cation exchanged-faujasite
Autor: Laurent Cantrel, Jean-François Paul, Mouheb Chebbi, Michael Badawi, Siwar Chibani
Publikováno v: Microporous and Mesoporous Materials
Microporous and Mesoporous Materials, Elsevier, 2017, 239, pp.111-122. ⟨10.1016/j.micromeso.2016.09.047⟩
Microporous and Mesoporous Materials, 2017, 239, pp.111-122. ⟨10.1016/j.micromeso.2016.09.047⟩
International audience; Using periodic dispersion-corrected DFT calculations, the effect of potential inhibiting species (H2O, NO, CO, CH3Cl and Cl2) on the adsorption of iodine species (I2, CH3I) has been investigated over different monovalent (H, L
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ef995e994e2feb6c3d07dc5199d2f90
https://doi.org/10.1016/j.micromeso.2016.09.047
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6
Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics study
Autor: Laurent Cantrel, Tomáš Bučko, Michael Badawi, Siwar Chibani, Jean-François Paul
Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2017, 40, pp.27530--27543. ⟨10.1039/c7cp05562e⟩
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, pp.27530--27543. ⟨10.1039/c7cp05562e⟩
International audience; 1 Radioactive iodine species belong to the most dangerous components of nuclear effluents and waste produced by nuclear facilities and this fact motivates a significant effort in development of technologies for their efficient
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::db04f95865cba42849d14c25a67ee51b
https://doi.org/10.1039/c7cp05562e
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7
Systematic exploration of the mechanical properties of 13 621 inorganic compounds
Autor: François-Xavier Coudert, Siwar Chibani
Publikováno v: Chemical Science
Chemical Science, The Royal Society of Chemistry, 2019, 10 (37), pp.8589-8599. ⟨10.1039/C9SC01682A⟩
International audience; In order to better understand the mechanical properties of crystalline materials, we performed a large-scale exploration of the elastic properties of 13 621 crystals from the Materials Project database, including both experime
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7d592c6f123bde1aa2e9b0717eeb756
https://hal.archives-ouvertes.fr/hal-02307081
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8
Unraveling the Two-Photon and Excited State Absorptions of Aza-BODIPY Dyes for Optical Power Limiting in the SWIR Band
Autor: Gérard Berginc, Joseph W. Perry, Nikolay S. Makarov, Boris Le Guennic, Denis Jacquemin, Patrick Feneyrou, Pierre-Antoine Bouit, Olivier Maury, Siwar Chibani, Simon Pascal, Chantal Andraud, Sylvain David, Quentin Bellier, San-Hui Chi
Publikováno v: Journal of Physical Chemistry C
Journal of Physical Chemistry C, 2019, 123 (38), pp.23661-23673. ⟨10.1021/acs.jpcc.9b08376⟩
Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (38), pp.23661-23673. ⟨10.1021/acs.jpcc.9b08376⟩
We describe the linear and nonlinear optical properties of substituted aza-boron-dipyrromethene (aza-BODIPY) dyes with a focus on the impact of the spatial position and electronic nature of the sub...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a05d5a4d0ba738f4247dc9913fcdd1fb
https://hal.science/hal-02281483/file/ms-hal.pdf
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9
Adsorption of volatile organic and iodine compounds over silver-exchanged mordenites A comparative periodic DFT study for several silver loadings
Autor: Etienne Paul Hessou, Laurent Cantrel, Sébastien Lebègue, Hicham Jabraoui, Siwar Chibani, Michael Badawi
Publikováno v: Applied Surface Science
Applied Surface Science, Elsevier, 2019, 485, pp.56-63. ⟨10.1016/j.apsusc.2019.03.282⟩
Applied Surface Science, 2019, 485, pp.56-63. ⟨10.1016/j.apsusc.2019.03.282⟩
International audience; The ability of Ag-exchanged mordenite (Ag-MOR)to capture iodine species such as I2 and CH3I as released for instance during a nuclear accident could be severely limited by the presence of volatile organic compounds (VOCs)that
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ebae7c29cb35e88fbb05b883200d53ee
https://hal.archives-ouvertes.fr/hal-02524803/file/S0169433219309134.pdf
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10
Systematic Exploration of the Mechanical Properties of 13,324 Inorganic Compounds
Autor: Siwar Chibani, François-Xavier Coudert
In order to better understand the mechanical properties of crystalline materials, we performed a large-scale exploration of the elastic properties of 13,324 crystals from the Materials Project database, including both experimentally synthesized and h
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::571570c1d850c117bc3a83a691407249
https://doi.org/10.26434/chemrxiv.7959110.v1
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