%0 Journal Article %A Khan, Muhammad Farooq Saleem %A Wu, Jing %A Liu, Bo %A Cheng, Cheng %A Akbar, Mona %A Chai, Yidi %A Memon, Aisha %D 2018 %T S1-Computational details of the molecular dynamics simulation and reactivity indices; S2 Molecular Softness; S3-Computational details of molecular interaction from Fluorescence and photophysical properties of xylene isomers in water: with experimental and theoretical approaches %U https://rs.figshare.com/articles/journal_contribution/S1-Computational_details_of_the_molecular_dynamics_simulation_and_reactivity_indices_S2_Molecular_Softness_S3-Computational_details_of_molecular_interaction_from_Fluorescence_and_photophysical_properties_of_xylene_isomers_in_water_with_experimental_and_th/5809209 %R 10.6084/m9.figshare.5809209.v1 %2 https://ndownloader.figshare.com/files/10270002 %K fluorescence %K excitation–emission %K TD-DFT %K xylene isomers %X 1. S1 Computational details of the molecular dynamics simulation; Table-1: Molecular softness of xylenes (1/a.u.); Table-2: Reaction thermal energies, enthalpies and reaction Gibb's free energy calculated at Ground state with PBEPBE and DFT %I The Royal Society