| ۱۰۱ | 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 |
| ۱۰۲ | Quantum chemical study on influence of the substitution effect on the structural and electronic properties and intramolecular hydrogen bonding of 2-nitrophenyl hydrosulfide in ground and electronic excited state | _ | Structural Chemistry | 2015 |
| ۱۰۳ | Reinvestigation of intramolecular hydrogen bond in malonaldehyde derivatives An ab initio AIM and NBO study | ,Hajiabadi H,Jahani P.M | International Journal of Quantum Chemistry | 2011 |
| ۱۰۴ | Screening of different interactions in oxo-manganese porphyrin dimers containing axial N-donor ligands a theoretical study | Maasoumeh Jafarpour | RSC Advances | 2018 |
| ۱۰۵ | Screening of the structural topological and electronic properties of the functionalized Graphene nanosheets as potential Tegafur anticancer drug carriers using DFT method | _ | Journal of Biomolecular Structure and Dynamics | 2017 |
| ۱۰۶ | Significant hydrogen-bonding effect on the reactivity of high-valent manganese(V) oxo porphyrins in C H bond activation A DFT study | Maasoumeh Jafarpour | Journal of Porphyrins and Phthalocyanines | 2015 |
| ۱۰۷ | Solvent effects on the stability and the electronic properties of histidine/Pd-doped single-walled carbon nanotube biosensor | ,, | Journal of Molecular Liquids | 2016 |
| ۱۰۸ | Solvent effects on the structural electronic properties and intramolecular N H O hydrogen bond strength of 5-aminomethylene-pyrimidine-2 4 6 trion with DFT calculations | _ | Journal of Molecular Liquids | 2016 |
| ۱۰۹ | Solvent Free synthesis and crystal structure of s-cis and s-trans N N-bis (2-hydroxy cyclohexyl ethane-1 2-diamine) | Hakimi Mohammad,Kukovec Boris-Marko,Pouyanmehr Leila,Mohr Fabian,Esther Schuh | Structural Chemistry | 2012 |
| ۱۱۰ | Solvent/co-solvent effects on the electronic properties and adsorption mechanism of anticancer drug Thioguanine on Graphene oxide surface as a nanocarrier Density functional theory investigation and a molecular dynamics | _ | Applied Surface Science | 2017 |
| ۱۱۱ | 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 |
| ۱۱۲ | Stereoelectronic effects of porphyrin ligand on the oxygen transfer efficiency of high valent manganese-oxo porphyrin species A DFT study | Maasoumeh Jafarpour | Journal of Porphyrins and Phthalocyanines | 2015 |
| ۱۱۳ | Strategy to improve Cu-BTC metal-organic frameworks performance in removal of Rhodamine B: MD and WT-MtD simulations assessment | seyede leila Razavi Khoosfi | Npj clean water | 2022 |
| ۱۱۴ | Structural QTAIM thermodynamic properties bonding aromaticity and NMR analyses of cation interactions of mono and divalent metal cations ( Li Na K Be2 | _ | Journal of Theoretical and Computational Chemistry | 2015 |
| ۱۱۵ | Substituent effect on structure electron density and intramolecular hydrogen bonding in nitroso-oxime methane | ,, | International Journal of Quantum Chemistry | 2011 |
| ۱۱۶ | Substituent effect on the reaction mechanism of proton transfer in formamide | _ | International Journal of Quantum Chemistry | 2012 |
| ۱۱۷ | Synthesis and theoretical study of intramolecular hydrogen bond at two possible positions in pyrazolo 1 2-b phthalazine | _ | Chinese Journal of Chemistry | 2012 |
| ۱۱۸ | The analysis of electronic structures adsorption properties NBO QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube a DFT study | _ | Structural Chemistry | 2015 |
| ۱۱۹ | The assessment of boron nitride nanotubes and functionalized carbon nanotubes as containers for anticancer drug delivery of dacarbazine and effect of urea on adsorption process by molecular dynamics | Halimeh Mirsalari,Afsaneh Maleki,Azim Soltanabadi | Structural Chemistry | 2022 |
| ۱۲۰ | The combination of polyphenols and phospholipids as an efficient platform for delivery of natural products | Mohammad Yahya Hanafi‑Bojd,Milad Iranshahy,Asghar Zarban | Scientific Reports | 2023 |