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Physical Chemistry Chemical Physics : PCCP|October 5, 2017
Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics studyTomáš Bučko, Siwar Chibani, Jean-François Paul, et al.Journal of Chemical Theory and Computation|November 19, 2015
Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum ModelSiwar Chibani, Adèle D Laurent, Aymeric Blondel, et al.Journal of Chemical Theory and Computation|November 19, 2015
Optical Signatures of OBO Fluorophores: A Theoretical AnalysisSiwar Chibani, Azzam Charaf-Eddin, Benedetta Mennucci, et al.Physical Chemistry Chemical Physics : PCCP|June 12, 2018
A DFT study of RuO<sub>4</sub> interactions with porous materials: metal-organic frameworks (MOFs) and zeolitesSiwar Chibani, Michael Badawi, Thierry Loiseau, et al.Journal of Chemical Theory and Computation|November 21, 2015
Combining the Bethe-Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working ExamplesPaul Boulanger, Siwar Chibani, Boris Le Guennic, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|April 6, 2017
Performance of Cu<sup>II</sup> -, Pb<sup>II</sup> -, and Hg<sup>II</sup> -Exchanged Mordenite in the Adsorption of I<sub>2</sub> , ICH<sub>3</sub> , H<sub>2</sub> O, CO, ClCH<sub>3</sub> , and Cl<sub>2</sub> : A Density Functional StudySiwar Chibani, Israa Medlej, Sébastien Lebègue, et al.Journal of Chemical Theory and Computation|November 26, 2015
On the Computation of Adiabatic Energies in Aza-Boron-Dipyrromethene DyesSiwar Chibani, Boris Le Guennic, Azzam Charaf-Eddin, et al.Physical Chemistry Chemical Physics : PCCP|April 16, 2013
The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFTBoris Le Guennic, Siwar Chibani, Azzam Charaf-Eddin, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|February 10, 2022
Capture of Gaseous Iodine in Isoreticular Zirconium-Based UiO-n Metal-Organic Frameworks: Influence of Amino Functionalization, DFT Calculations, Raman and EPR Spectroscopic InvestigationMaeva Leloire, Catherine Walshe, Philippe Devaux, et al.Journal of the American Chemical Society|May 24, 2019
Rich Polymorphism of a Metal-Organic Framework in Pressure-Temperature SpaceRemo N Widmer, Giulio I Lampronti, Siwar Chibani, et al.Pageof 2