| 61 | 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 | Article In Publication |
| 62 | Probing the adsorption and release mechanisms of cytarabine anticancer drug on/from dopamine functionalized graphene oxide as a highly efficient drug delivery system | فرزانه فرزاد,نفیسه رحمانی مقدم,حیدر رئیسی,مریم زابلی | Journal of Molecular Liquids | 2020 | Article In Publication |
| 63 | 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 | Article In Publication |
| 64 | Design of New Materials Based on Functionalization of Cu-BTC for Adsorption and Separation of CH4 and CO2: GCMC and MD Simulations Study | حیدر رئیسی,حسن هاشم زاده,فرزانه فرزاد | Russian Journal of Physical Chemistry A | 2019 | Article In Publication |
| 65 | Stabilization of d-lactate dehydrogenase diagnostic enzyme via immobilization on pristine and carboxyl-functionalized carbon nanotubes, a combined experimental and molecular dynamics simulation study | Torkzadeh-Mahani Masoud,Zaboli Mahdiye | ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS | 2019 | Article In Publication |
| 66 | Molecular dynamics simulation study of Glycine tip-functionalisation of single-walled carbon nanotubes as emerging nanovectors for the delivery of anticancer drugs | فرزانه فرزاد,زهرا قدری بورنگ,حیدر رئیسی,مهناز شهابی چشمه موسی | MOLECULAR SIMULATION | 2019 | Article In Publication |
| 67 | 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 | Article In Publication |
| 68 | 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 | Article In Publication |
| 69 | Conformational study, molecular structure, and S…H‒N, S‒H…N intramolecular hydrogen bond in thioformyl-3-aminoacrylaldehyde | _ | Journal of Sulfur Chemistry | 2012 | Article In Publication |
| 70 | Theoretical Description of Substituent Effects in 2,4-Pentanedione: AIM, NBO, and NMR Study | ,, | Bulletin of the Chemical Society of Japan | 2012 | Article In Publication |
| 71 | Intramolecular Hydrogen Bond in 3- Imino-Propenylamine Isomers: AIM and NBO Studies | ,,, | International Journal of Quantum Chemistry | 2009 | Article In Publication |
| 72 | H2S adsorption on hexagonal boron nitride: A DFT study | _ | بیستمین کنگره شیمی ایران | 2018-07-17 | Article In Conference |
| 73 | Investigation of adsorption properties of CS2 on hexagonal boron nitride | _ | بیستمین کنگره شیمی ایران | 2018-07-17 | Article In Conference |
| 74 | Monte Carlo simulation of CH4 and CO2 Adsorption and Separation in Single-Walled Carbon Nanotubes | _ | اولین کنگره بین المللی شیمی و نانو شیمی از پژوهش تا فناوری | 2018-07-11 | Article In Conference |
| 75 | Single-Walled Boron Nitride Nanotubes as Effective Adsorbent for Separation and Adsorption CO2 and CH4 Monte Carlo Simulation | _ | اولین کنگره بین المللی شیمی و نانو شیمی از پژوهش تا فناوری | 2018-07-11 | Article In Conference |
| 76 | Investigating the pi pi interaction between pyrazine and its different derivatives | _ | ششمین کنفرانس بین المللی شیمی، پلیمر و مهندسی شیمی | 2017-09-04 | Article In Conference |
| 77 | Study on the interaction of Single-Walled Carbon Nanotube with organometallic transition metal compounds | _ | ششمین کنفرانس بین المللی شیمی، پلیمر و مهندسی شیمی | 2017-09-04 | Article In Conference |
