| ۱ | Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes | _ | Journal of Molecular Modeling | 2019 |
| ۲ | Development of the poly(L-histidine) grafted carbon nanotube as a possible smart drug delivery vehicle | _ | Computers in Biology and Medicine | 2022 |
| ۳ | Enhance the efficiency of 5-fluorouracil targeted delivery by using a prodrug approach as a novel strategy for prolonged circulation time and improved permeation | _ | International Journal of Pharmaceutics | 2019 |
| ۴ | Probing the effect of polyethene glycol on the adsorption mechanisms of Gem on the hexagonal boron nitride as a highly efficient polymerbased drug delivery system: DFT, classical MD and Well-tempered Metadynamics simulations | _ | Journal of Molecular Graphics and Modelling | 2020 |
| ۵ | Theoretical Description of Substituent Effects in 2,4-Pentanedione: AIM, NBO, and NMR Study | ,, | Bulletin of the Chemical Society of Japan | 2012 |
| ۶ | A strategy toward therapeutic improvement of electric feld-sensitive gemcitabine prodrugs in 2D metal–organic frameworks in view of their structure and interactions | Abdul Raqib Haqyar,Hassan Hashemzadeh | Inorganic Chemistry Communications | 2022 |
| ۷ | Design of a hydroxy channel based on the selectivity of water permeation via ions exclusion | afsaneh ghahari | Npj clean water | 2023 |
| ۸ | Proposing two-dimensional covalent organic frameworks material for the capture of phenol molecules from wastewaters | afsaneh ghahari | Npj clean water | 2022 |
| ۹ | Design of a new drug delivery platform based on surface functionalization 2D covalent organic frameworks | afsaneh ghahari | Journal of the Taiwan Institute of Chemical Engineers | 2021 |
| ۱۰ | On the role of alkanethiol Au complex in the formation of gold deposits; an in-silico approach | Ahmad Haghi | Chemical Geology | 2022 |
| ۱۱ | Surface functionalization of boron nitride nanosheet with folic acid: Toward an enhancement in Doxorubicin anticancer drug loading performance | َAli Bina | Journal of Molecular Graphics and Modelling | 2021 |
| ۱۲ | Conjugation of a smart polymer to doxorubicin through a pH-responsive bond for targeted drug delivery and improving drug loading on graphene oxide† | َAli Bina | RSC Advances | 2021 |
| ۱۳ | Graphene Oxide Hosting a pH-Sensitive Prodrug: An In Silico Investigation of Graphene Oxide-Based Nanovehicle toward Cancer Therapy | ameneh zaboli arbab din mohamad | ACS Applied Bio Materials | 2023 |
| ۱۴ | Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane | ameneh zaboli arbab din mohamad | Scientific Reports | 2021 |
| ۱۵ | Cation-pi interaction: A strategy for enhancing the performance of graphene-based drug delivery systems | ameneh zaboli arbab din mohamad,Faezeh Fallahi | Inorganic Chemistry Communications | 2022 |
| ۱۶ | The state of art in the prediction of efficiency and modeling of the processes of Benzene removal from water environment | ameneh zaboli arbab din mohamad,Hassan Hashemzadeh | Journal of Molecular Liquids | 2023 |
| ۱۷ | Interactions of boron nitride nanosheet with amino acids of diferential polarity | fatemeh najafi | Scientific Reports | 2022 |
| ۱۸ | Quantum chemical studies on molecular conformations, energetic and intramolecular hydrogen bonding in ground and electronic excited state of (thioxosilyl) ethyleneselenol | Hossein Farsi | Journal of Sulfur Chemistry | 2014 |
| ۱۹ | Molecular dynamics simulation study of Glycine tip-functionalisation of single-walled carbon nanotubes as emerging nanovectors for the delivery of anticancer drugs | Mahnaz Shahabi | MOLECULAR SIMULATION | 2019 |
| ۲۰ | Engineering of surface-modified CuBTC-MXene nanocarrier for adsorption and co-loading of curcumin/paclitaxel from aqueous solutions for synergistic multi-therapy of cancer | parisa taherpoor,ameneh zaboli arbab din mohamad | Journal of Biomolecular Structure and Dynamics | 2023 |