Name Affiliation عضو یک سازمان آموزشی یا پژوهشی داخلی Degree _ Website Email — JournalPaper Presentation FinishedProject Book Thesis Speech Innovation ResearchExcellence Sabbatical TheorizingChair GrantAttraction WorkShop Membership JournalPublication ExecutiveActivity TitleJournal 1 Li, Na and K Storage Capacity of a Novel 2D Graphitic Carbon-Nitride Membrane, C9N4:A Computational Approach Chemical Physics Letters 2 Outstanding performance of transition-metal decorated BC3 nanotubes for high capacity CH4 storage APPLIED SURFACE SCIENCE 3 Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study JOURNAL OF MOLECULAR GRAPHICS & MODELLING 4 A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene Chemical Physics Letters 5 Electrochemical reduction of NO catalyzed by boron-doped C60 fullerene: a first-principles study RSC Advances 6 Defect stabilized Fe atom on porous BN sheet as a potential electrocatalyst for oxygen reduction reaction: A first-principles investigation APPLIED SURFACE SCIENCE 7 Activation of the methane C-H bond by Al- and Ga-doped graphenes: A DFT investigation New Journal of Chemistry 8 Exploring the structural and transport properties of glyceline DES-Based boron nitride nanotube Nanofluid: The effects of nanotube diameter JOURNAL OF MOLECULAR LIQUIDS 9 Are choline chloride-based deep eutectic solvents better than methyl diethanolamine solvents for natural gas Sweetening? theoretical insights from molecular dynamics simulations JOURNAL OF MOLECULAR LIQUIDS 10 Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties JOURNAL OF MOLECULAR GRAPHICS & MODELLING 11 A mechanistic first-principles study on N2 reduction reaction catalyzed by Ni4 supported defective graphene JOURNAL OF MOLECULAR GRAPHICS & MODELLING 12 NO Electrochemical Reduction over Si-N4 Embedded Graphene: A DFT Investigation APPLIED SURFACE SCIENCE 13 Theoretical insights into oxygen reduction reaction catalyzed by phosphorus-doped divacancy C3N nanosheet JOURNAL OF MOLECULAR GRAPHICS & MODELLING 14 CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study JOURNAL OF MOLECULAR GRAPHICS & MODELLING 15 Electrochemical Reduction of N2 to NH3 Using a Co Atom Stabilized on Defective N-doped Graphene: A Computational Study CHEMISTRYSELECT