| ۴۱ | Synthesis and theoretical study of intramolecular hydrogen bond at two possible positions in pyrazolo 1 2-b phthalazine | _ | Chinese Journal of Chemistry | 2012 |
| ۴۲ | Conformational study of the (z)- (2-iminoethylidone)silyl amine at the MP2 DFT and G2MP2 levels | _ | Computational and Theoretical Chemistry | 2012 |
| ۴۳ | Conformational study molecular structure and S..HN S..HN intramolecular hydrogen bond in thioformyl-3-aminoacrylaldehyde | _ | Journal of Sulfur Chemistry | 2012 |
| ۴۴ | Development of the poly(L-histidine) grafted carbon nanotube as a possible smart drug delivery vehicle | _ | Computers in Biology and Medicine | 2022 |
| ۴۵ | The effect of substitution on structure intramolecular hydrogen bonding strength electron density and resonance in 3-amino 2-iminomethyl acryl aldehyde | _ | Journal of Theoretical and Computational Chemistry | 2012 |
| ۴۶ | 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 |
| ۴۷ | CONFORMATIONAL PROPERTIES AND INTRAMOLECULAR HYDROGEN BONDING OF 3-AMINO-PROPENESELENAL AN AB INITIO AND DENSITY FUNCTIONAL THEORY STUDIES | _ | Journal of Theoretical and Computational Chemistry | 2013 |
| ۴۸ | Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles | _ | Scientific Reports | 2021 |
| ۴۹ | Substituent effect on the reaction mechanism of proton transfer in formamide | _ | International Journal of Quantum Chemistry | 2012 |
| ۵۰ | Molecular structure vibrational assignments conformational stability ground and excited state hydrogen-bonding analysis of 2-Nitroso vinyl amine | _ | Journal of Theoretical and Computational Chemistry | 2013 |
| ۵۱ | Electronic structures intramolecular hydrogen bond interaction and aromaticity of substituted 4-amino-3-penten-2-one in ground and electronic excited state | _ | Structural Chemistry | 2014 |
| ۵۲ | Comprehensive study of the structural and electronic properties of complexes formed by M z (Li Na K Be 2 Mg 2 | _ | Journal of Sulfur Chemistry | 2014 |
| ۵۳ | Immunosuppressive agent leflunomide A SWNTs-immobilized dihydroortate dehydrogenase inhibitory effect and computational study of its adsorption properties on zigzag single walled (6 0) carbon and boron nitride nanotubes as controlled drug delivery devices | _ | European Journal of Pharmaceutical Sciences | 2014 |
| ۵۴ | PNIPAM/Hexakis as a thermosensitive drug delivery system for biomedical and pharmaceutical applications (vol 12, 14363, 2022) | _ | Scientific Reports | 2022 |
| ۵۵ | Molecular structure conformational stability energetic and intramolecular hydrogen bonding in ground and electronic excited state of 3-mercapto propeneselenal | _ | Structural Chemistry | 2014 |
| ۵۶ | Theoretical study of substituents effects on characteristics of resonance-assisted hydrogen bond in (Z)-(thionitrosomethylene)hydrazine and its derivatives in ground and electronic excited state | _ | Structural Chemistry | 2014 |
| ۵۷ | Understanding the role of hydrogen bonds in destruction of DNA by screening interactions of Flutamide anticancer drug with nucleotides bases: DFT perspective, MD simulation and free energy calculation | , | Adsorption | 2019 |
| ۵۸ | Molecular structure and bonding character of mono and divalent metal cations (Li Na K Be2 Mg2 and Ca2 ) with substituted benzene derivatives AIM NBO and NMR analyses | , | Structural Chemistry | 2014 |
| ۵۹ | The hybrid of Pd and SWCNT (Pd loaded on SWCNT) as an efficient sensor for the formaldehyde molecule detection A DFT study | , | Sensors and Actuators B: Chemical | 2015 |
| ۶۰ | 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 |