Publications by authors named "Siwar Chibani"

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Capture of Gaseous Iodine in Isoreticular Zirconium-Based UiO-n Metal-Organic Frameworks: Influence of Amino Functionalization, DFT Calculations, Raman and EPR Spectroscopic Investigation.
Maeva Leloire, Catherine Walshe, Philippe Devaux, Raynald Giovine, Sylvain Duval, Siwar Chibani

Chemistry· March 2022

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Systematic exploration of the mechanical properties of 13 621 inorganic compounds.
Siwar Chibani, François-Xavier Coudert

Chem Sci· October 2019

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Modelling of framework materials at multiple scales: current practices and open questions.
Guillaume Fraux, Siwar Chibani, François-Xavier Coudert

Philos Trans A Math Phys Eng Sci· July 2019

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Rich Polymorphism of a Metal-Organic Framework in Pressure-Temperature Space.
Remo N Widmer, Giulio I Lampronti, Siwar Chibani, Craig W Wilson, Simone Anzellini

J Am Chem Soc· June 2019

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A DFT study of RuO interactions with porous materials: metal-organic frameworks (MOFs) and zeolites.
Siwar Chibani, Michael Badawi, Thierry Loiseau, Christophe Volkringer, Laurent Cantrel

Phys Chem Chem Phys· June 2018

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Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics study.
Tomáš Bučko, Siwar Chibani, Jean-François Paul, Laurent Cantrel, Michael Badawi

Phys Chem Chem Phys· October 2017

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Performance of Cu -, Pb -, and Hg -Exchanged Mordenite in the Adsorption of I , ICH , H O, CO, ClCH , and Cl : A Density Functional Study.
Siwar Chibani, Israa Medlej, Sébastien Lebègue, János G Ángyán, Laurent Cantrel

Chemphyschem· June 2017

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Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT study.
Siwar Chibani, Mouheb Chebbi, Sébastien Lebègue, Laurent Cantrel, Michael Badawi

Phys Chem Chem Phys· September 2016

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A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite.
Siwar Chibani, Mouheb Chebbi, Sébastien Lebègue, Tomáš Bučko, Michael Badawi

J Chem Phys· June 2016

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Excited states of ladder-type π-conjugated dyes with a joint SOS-CIS(D) and PCM-TD-DFT approach.
Siwar Chibani, Adèle D Laurent, Boris Le Guennic, Denis Jacquemin

J Phys Chem A· May 2015

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TD-DFT assessment of the excited state intramolecular proton transfer in hydroxyphenylbenzimidazole (HBI) dyes.
Ymène Houari, Siwar Chibani, Denis Jacquemin, Adèle D Laurent

J Phys Chem B· February 2015

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Full cLR-PCM calculations of the solvatochromic effects on emission energies.
Siwar Chibani, Šimon Budzák, Miroslav Medved', Benedetta Mennucci, Denis Jacquemin

Phys Chem Chem Phys· December 2014

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Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples.
Paul Boulanger, Siwar Chibani, Boris Le Guennic, Ivan Duchemin, Xavier Blase

J Chem Theory Comput· October 2014

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Improving the Accuracy of Excited-State Simulations of BODIPY and Aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach.
Siwar Chibani, Adèle D Laurent, Boris Le Guennic, Denis Jacquemin

J Chem Theory Comput· October 2014

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Solvent effects on cyanine derivatives: a PCM investigation.
Denis Jacquemin, Siwar Chibani, Boris Le Guennic, Benedetta Mennucci

J Phys Chem A· July 2014

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Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model.
Siwar Chibani, Adèle D Laurent, Aymeric Blondel, Benedetta Mennucci, Denis Jacquemin

J Chem Theory Comput· May 2014

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Optical Signatures of OBO Fluorophores: A Theoretical Analysis.
Siwar Chibani, Azzam Charaf-Eddin, Benedetta Mennucci, Boris Le Guennic, Denis Jacquemin

J Chem Theory Comput· February 2014

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Boranil and Related NBO Dyes: Insights From Theory.
Siwar Chibani, Azzam Charaf-Eddin, Boris Le Guennic, Denis Jacquemin

J Chem Theory Comput· July 2013

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The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFT.
Boris Le Guennic, Siwar Chibani, Azzam Charaf-Eddin, Julien Massue, Raymond Ziessel

Phys Chem Chem Phys· May 2013

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On the Computation of Adiabatic Energies in Aza-Boron-Dipyrromethene Dyes.
Siwar Chibani, Boris Le Guennic, Azzam Charaf-Eddin, Olivier Maury, Chantal Andraud

J Chem Theory Comput· September 2012

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