| ۱ | A combined molecular dynamics simulation and quantum mechanics study on mercaptopurine interaction with the cucurbit 67 urils Analysis of electronic structure | _ | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2018 |
| ۲ | A comparative study in 3-imino-propen-1-ol and its derivatives | ,,, | International Journal of Quantum Chemistry | 2012 |
| ۳ | A comparative study of open-close and related rotamers methods to evaluate the intramolecular hydrogen bond energies in 3-imino-propen-1-ol and its derivatives | Hajiabadi H, Nowroozi A.R,Hasani M,Mohammadzadeh Jahani P | International Journal of Quantum Chemistry | 2012 |
| ۴ | A density functional theory-based analysis of the structural topological and electronic properties of Gemcitabine drug adsorption on the pyrrolidine functionalized single-walled carbon nanotube | Bakhtiari Akbar,Moradnia Heidar | Journal of Biomolecular Structure and Dynamics | 2018 |
| ۵ | A density functional theory-based analysis of the structural, topological and electronic properties of Gemcitabine drug adsorption on the pyrrolidine functionalized single-walled carbon nanotube | , | Journal of Biomolecular Structure and Dynamics | 2019 |
| ۶ | A DFT investigation of axial N-donor ligands effects on the high valent manganese-oxo meso-tetraphenyl porphyrin | Maasoumeh Jafarpour | Journal of Porphyrins and Phthalocyanines | 2015 |
| ۷ | A new application of nano-graphene oxide as a heterogeneous catalyst in crossed | Mohammad ali Nasseri,Ali Allahresani | Iranian Journal of Catalysis | 2014 |
| ۸ | A new insight into the transfer and delivery of anti- SARS-CoV-2 drug Carmofur with the assistance of graphene oxide quantum dot as a highly efficient nanovector toward COVID-19 by molecular dynamics simulation† | _ | RSC Advances | 2022 |
| ۹ | 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 |
| ۱۰ | A theoretical study on the structure of 2-amino-1 3 4-thiadiazole and its 5-substituted derivatives in the gas phase water THF and DMSO solutions | ,,, | Journal of Molecular Liquids | 2015 |
| ۱۱ | Ab initio and DFT computational studies on molecular conformations and strength of the intramolecular hydrogen bond in different conformers of 3-amino-2-iminomethyl acryl aldehyde | Nowroozi A.R | Journal of Molecular Structure-theochem | 2011 |
| ۱۲ | Ab initio and DFT studies on 1-(thionitrosomethylene) hydrazine conformers energies and intramolecular hydrogen-bond strength | Khanmohammadi Azadeh,yoosefian mehdi | Structural Chemistry | 2013 |
| ۱۳ | Adsorption of Ampyra anticancer drug on the graphene and functionalized graphene as template materials with high efficient carrier | Ali Arab,Najme Dastani, | Adsorption | 2019 |
| ۱۴ | Analysis of the structures energetics and vibrational frequencies for the hydrogen-bonded interaction of nucleic acid bases with Carmustine pharmaceutical agent a detailed computational approach | Khorram Rabeeh | Structural Chemistry | 2018 |
| ۱۵ | Assessment of DFT Calculations and Molecular Dynamics Simulation on the Application of Zinc Oxide Nanotube as Hydrogen Cyanide Gas Sensor | _ | Journal of Inorganic and Organometallic Polymers and Materials | 2017 |
| ۱۶ | Assessment of dynamical properties of mercaptopurine on the peptide-based metal–organic framework in response to experience of external electrical fields: a molecular dynamics simulation | _ | Journal of Molecular Modeling | 2019 |
| ۱۷ | Assessment of solvent effects on the inclusion behavior of pyrazinamide drug into cyclic peptide based nanotubes as novel drug delivery vehicles | _ | Journal of Molecular Liquids | 2018 |
| ۱۸ | Assessment of solvent effects on the interaction of Carmustine drug with the pristine and COOH-functionalized single-walled carbon nanotubes A DFT perspective | Khorram Rabeeh,Morsali Ali | Journal of Molecular Liquids | 2017 |
| ۱۹ | Assessment of the adsorption mechanism of Flutamide anticancer drug on the functionalized single-walled carbon nanotube surface as a drug delivery vehicle An alternative theoretical approach based on DFT and MD | Kamel Maedeh,Morsali Ali | Applied Surface Science | 2018 |
| ۲۰ | Assessment of the chitosan-functionalized graphene oxide as a carrier for loading Thioguanine an antitumor drug and effect of urea on adsorption process Combination of DFT computational and Molecular Dynamics Simulation Studies | _ | Journal of Biomolecular Structure and Dynamics | 2018 |