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Chemical Science|December 6, 2019
Systematic exploration of the mechanical properties of 13 621 inorganic compoundsSiwar Chibani, François-Xavier Coudert
Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences|May 28, 2019
Modelling of framework materials at multiple scales: current practices and open questionsGuillaume Fraux, Siwar Chibani, François-Xavier Coudert
The Journal of Physical Chemistry. A|June 25, 2014
Solvent effects on cyanine derivatives: a PCM investigationDenis Jacquemin, Siwar Chibani, Boris Le Guennic, et al.
The Journal of Physical Chemistry. B|November 27, 2014
TD-DFT assessment of the excited state intramolecular proton transfer in hydroxyphenylbenzimidazole (HBI) dyesYmène Houari, Siwar Chibani, Denis Jacquemin, et al.
Journal of Chemical Theory and Computation|November 21, 2015
Improving the Accuracy of Excited-State Simulations of BODIPY and Aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT ApproachSiwar Chibani, Adèle D Laurent, Boris Le Guennic, et al.
The Journal of Chemical Physics|July 3, 2016
A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordeniteSiwar Chibani, Mouheb Chebbi, Sébastien Lebègue, et al.
Physical Chemistry Chemical Physics : PCCP|November 1, 2014
Full cLR-PCM calculations of the solvatochromic effects on emission energiesSiwar Chibani, Šimon Budzák, Miroslav Medved', et al.
Physical Chemistry Chemical Physics : PCCP|October 11, 2016
Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT studySiwar Chibani, Mouheb Chebbi, Sébastien Lebègue, et al.
Journal of Chemical Theory and Computation|November 20, 2015
Boranil and Related NBO Dyes: Insights From TheorySiwar Chibani, Azzam Charaf-Eddin, Boris Le Guennic, et al.
The Journal of Physical Chemistry. A|December 20, 2014
Excited states of ladder-type π-conjugated dyes with a joint SOS-CIS(D) and PCM-TD-DFT approachSiwar Chibani, Adèle D Laurent, Boris Le Guennic, et al.
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