rsos171719_si_001.docx (33.04 kB)
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
journal contribution
posted on 2018-01-22, 09:36 authored by Muhammad Farooq Saleem Khan, Jing Wu, Bo Liu, Cheng Cheng, Mona Akbar, Yidi Chai, Aisha Memon1. 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
