Name Parisa Mousavian Affiliation دانشجوی دانشگاه مراغه Degree _ Website Email — JournalPaper Presentation FinishedProject Book Thesis Speech Innovation ResearchExcellence Sabbatical TheorizingChair GrantAttraction WorkShop Membership JournalPublication ExecutiveActivity TitleJournal 1 Outstanding performance of transition-metal decorated BC3 nanotubes for high capacity CH4 storage APPLIED SURFACE SCIENCE 2 Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study JOURNAL OF MOLECULAR GRAPHICS & MODELLING 3 A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene Chemical Physics Letters 4 Sc-functionalized porphyrin-like porous fullerene for CO2 storage and separation: A first-principles evaluation JOURNAL OF MOLECULAR GRAPHICS & MODELLING 5 Efficient hydrogen storage on Al decorated C24N24: A DFT study New Journal of Chemistry 6 Activation of the methane C-H bond by Al- and Ga-doped graphenes: A DFT investigation New Journal of Chemistry 7 Epoxidation of ethylene over an Ag atom embedded B-vacancy defective boron-nitride nanosheet via a trimolecular Langmuir–Hinshelwood mechanism: A DFT investigation Molecular Catalysis 8 Ca coated B40 fullerene: a promising material for CO2 storage and separation Chemical Physics Letters 9 Single Al atom anchored on defective MoS2: An efficient catalytic site for reduction of greenhouse N2O gas by CO or C2H4 molecule APPLIED SURFACE SCIENCE 10 Catalytic CO oxidation reaction over N-substituted graphene nanoribbon with edge defects JOURNAL OF MOLECULAR GRAPHICS & MODELLING 11 Catalytic role of graphitic nitrogen atoms in CO oxidation reaction over N-containing graphene: a first-principles mechanistic evaluation New Journal of Chemistry 12 Synergic effects between boron and nitrogen atoms in BN-codoped C59-nBNn fullerenes (n=1-3) for metal-free reduction of greenhouse N2O gas RSC Advances 13 Catalytic role of B atoms in CO oxidation on B-doped graphene Chemical Physics Letters 14 Methane oxidation into methanol catalyzed by TM-anchored C24N24 nanoclusters (TM=Fe, Co and Ni): A DFT stud INORGANIC CHEMISTRY COMMUNICATIONS 15 The influence of halogen-bonding cooperativity on the hydrogen and lithium bonds: An ab initio study MOLECULAR PHYSICS 16 The influence of hydrogen- and lithium-bonding on the cooperativity of chalcogen bonds: A comparative ab initio study MOLECULAR PHYSICS 17 A DFT study on the possibility of using a single Cu atom incorporated nitrogen-doped graphene as a promising and highly active catalyst for oxidation of CO International Journal of Quantum Chemistry 18 Tuning of pnicogen and chalcogen bonds by an aerogen-bonding interaction: a comparative ab initio study MOLECULAR PHYSICS 19 Strong Tetrel Bonds: Theoretical Aspects and Experimental Evidence MOLECULES 20 Adsorption of formamide over pristine and Al-doped boron nitride nanosheets: A dispersion-corrected DFT study JOURNAL OF MOLECULAR GRAPHICS & MODELLING 21 Boosting graphene reactivity with co-doping of boron and nitrogen atoms: CO oxidation by O2 molecule APPLIED SURFACE SCIENCE 22 Probing reaction pathways for oxidation of CO by O2 molecule over P-doped divacancy graphene: A DFT study APPLIED SURFACE SCIENCE 23 The strengthening effect of a halogen, chalcogen or pnicogen bonding on halogen-π interaction: A comparative ab initio study MOLECULAR PHYSICS 24 The triel bond: A potential force for tuning anion-π interaction MOLECULAR PHYSICS 25 Exploring hydride-π interactions and their tuning by σ-hole bonds: an ab initio study MOLECULAR PHYSICS 26 The Key Role of Orbital Interaction in Cooperativity between B•••N and Hydrogen/Lithium Bonding: An ab initio Study CHEMISTRYSELECT 27 Mutual influence between triel bond and cation-π interactions: An ab initio study MOLECULAR PHYSICS 28 Anionic tetrel bonds: An ab initio study Chemical Physics Letters 29 Unusual cooperativity effects between halogen bond and donor-acceptor interactions: The role of orbital interaction Chemical Physics Letters