Effective Adsorption of a-series Chemical Warfare Agents on Graphdiyne Nanoｧake; A DFT Study Hasnain Sajid COMSATS Institute of Information Technology - Abbottabad Campus Sidra Khan COMSATS Institute of Information Technology - Abbottabad Campus Khurshid Ayub COMSATS Institute of Information Technology - Abbottabad Campus Tariq Mahmood (  mahmood@cuiatd.edu.pk ) COMSATS Institute of Information Technology - Abbottabad Campus https://orcid.org/0000-0001- 8850-9992 Research Article Keywords: Graphdiyne nanoｧake, Chemical warfare agents, DFT, QTAIM, SAPT, RDG Posted Date: February 10th, 2021 DOI: https://doi.org/10.21203/rs.3.rs-209734/v1 License:   This work is licensed under a Creative Commons Attribution 4.0 International License. Read Full License Version of Record: A version of this preprint was published at Journal of Molecular Modeling on April 1st, 2021. See the published version at https://doi.org/10.1007/s00894-021-04730-3.