Publications

1. Naveh, Z. M. H. & Pakizeh, Esmaeil (2025). Unveiling the potential of silicon carbide nanotubes as advanced nanocarriers for anticancer drug delivery: a multiscale computational perspective. Physica Scripta, 100(8), 085933.
2. Yousefinejad, A., Tashakori, H. & Pakizeh, Esmaeil (2025). First-Principles Study of Structural, Electronic, Thermodynamic, Thermoelectric, and Phonon Properties of NbX? (X= S, Se, and Te) Nanosheets. Solid State Communications, 116011.
3. Javadian, S., Rostami, R., Pakizeh, Esmaeil, Dalir, N., Gharibi, H., Nasrolahpour, M. & Zeinodiny, A. (2025). Stable polyaniline-based cathode material enabled by MgMn?O? for aqueous magnesium-ion batteries: Experimental and DFT study. Journal of Alloys and Compounds, 180721.
4. Mohammadi, M. & Pakizeh, Esmaeil (2025). SiB Monolayers-Based Gas Sensor: Work Function and Conductometric Type Gas Sensors. Advanced Theory and Simulations.
5. Ashkavandi, Z., Pakizeh, Esmaeil & Zarifi, A. (2025). Structural, electronic and optical properties of 2D nitride MXene nanolayers under tensile and compressive strain. Solid State Communications, 398, 115854.
6. Rajabi, K., Tashakori, H., Pakizeh, Esmaeil & Taghizadeh-Farahmand, F. (2025). First-principles calculations to investigate electronic, optical and thermoelectrical performances of Pb/Te-based nanolayer and bulk chalcogenides. International Journal of Nano Dimension, 16(1), 1-12.
7. Pakizeh, Esmaeil & Mohammadi, M. (2025). Strain engineering of the structural, electronic, and optical properties of phosphorene-like ZnS ceramic nanolayers: Density functional theory study. Journal of the American Ceramic Society, 108(1), e20125.
8. Ashkavandi, Z., Zarifi, A. & Pakizeh, Esmaeil (2024). Strain-tunable electronic and optical absorption in the MXenes nanolayers: A DFT approach. Journal of Solid State Chemistry, 339, 124975.
9. Mohammadi, M. & Pakizeh, Esmaeil (2024). Stability and electronic properties of novel non-planar ZnS nanosheets: First-principles calculations. Chinese Journal of Physics, 89, 258-265.
10. Pakizeh, Esmaeil (2023). Electronic and optical properties of ZnCl?H?Me?biim polymeric complexes (DFT study). Journal of Green Polymers, 1(1), 6-10.
11. Mohammadi, M. & Pakizeh, Esmaeil (2023). Adsorption of SO, CO, O?, and N? on the most stable small Fe clusters. Materials Science and Engineering: B, 297, 116752.
12. Pakizeh, Esmaeil, Mohammadi, M. & Mostafaei, A. (2023). Effect of Hydrogen concentration on the structural, electronic and optical properties of 2D monolayer MXenes: DFT study. Solid State Communications, 369, 115214.
13. Rajabi, K., Pakizeh, Esmaeil, Tashakori, H. & Taghizadeh-Farahmand, F. (2023). First principle analysis of the structural, electrical and thermoelectric properties of YTe (YSi, Pb, Sn, Ge) and PbX (X= O, S, Se, Te) nano-layers. Solid State Communications, 359, 115023.
14. Mohammadi, M. & Pakizeh, Esmaeil (2022). Electronic, magnetic and thermoelectric properties of Nb-substituted Fe?TiO? pseudobrookite compound: Ab initio study. Journal of Computational Electronics, 21(5), 1070-1078.
15. Pakizeh, Esmaeil & Darvishi, R. (2021). Investigation of adsorption of copper, zinc and cadmium metals by polymeric coagulant polyaluminum chloride based on density functional theory. Advanced Materials and New Coatings, 10(37), 2740-2747.
16. Mohammadi, M. & Pakizeh, Esmaeil (2021). Electronic structure, optical properties, and potential applications of n-BN/WS? (n= 1 to 4) heterostructures. Journal of Electronic Materials, 50(8), 4696-4704.
17. Pakizeh, Esmaeil & Mohammadi, M. (2021). Structural, electronic, magnetic and thermoelectric properties of pseudobrookite-type Fe???Ti???O? (x= 0, 0.5 and 1) compounds: DFT+U approaches. Journal of Physics and Chemistry of Solids, 149, 109802.
18. Darvishi, R. & Pakizeh, Esmaeil (2020). A Combined Experimental and First-Principle Calculation (DFT Study) for In Situ Polymer Inclusion Membrane-Assisted Growth of Metal-Organic Frameworks (MOFs). International Journal of Polymer Science, 2020(1), 1018347.
19. Pakizeh, Esmaeil (2020). Reply to the comments on "Effect of particle size on the optical properties of lead zirconate titanate nanopowders"[J Am Ceram Soc. 2018; 101: 5335-5345]. Journal of the American Ceramic Society, 103(9), 5413-5414.
20. Pakizeh, Esmaeil (2020). Optical response and structural properties of Fe-doped Pb (Zr?.??Ti?.??) O? nanopowders. Journal of Materials Science: Materials in Electronics, 31(6), 4872-4881.
21. Pakizeh, Esmaeil & Mohammadi, M. (2020). Ab inito calculations of Hubbard parameters for Pseudobrookite crystals. 4th Iranian Computational Physics Conference.
22. Mohammadi, M. & Pakizeh, Esmaeil (2020). WS? monolayers encapsulated on the BN-layers. 4th Iranian Computational Physics Conference.
23. Pakizeh, Esmaeil (2019). Study of magnetic and electronic properties of PbFeO? compound in bulk phase and (100), (110) and (111) surfaces by using first principle study. The 6th National Conference on Progress in Superconductivity and Magnetism.
24. Pakizeh, Esmaeil (2019). Investigation of the effects of Iron, Nickel and Cobalt impurities on the electronic and magnetic properties of Gallium Nitride nanoribbons. The 6th National Conference on Progress in Superconductivity and Magnetism.
25. Pakizeh, Esmaeil, Jalilian, J. & Mohammadi, M. (2019). Electronic, optical and thermoelectric properties of Fe?ZrP compound determined via first-principles calculations. RSC Advances, 9(44), 25900-25911.
26. Mohammadi, M., Aghaei, F. P., Noori, B. & Pakizeh, Esmaeil (2019). Density Functional Theory modeling of the magnetic susceptibility of heme derivatives. Chemical Physics, 527, 110498.
27. Pakizeh, Esmaeil, Khorrami, G. M., Ghasemifard, M., Hosseini, S. M., Kompani, A. & Shahtahmasebi, N. (2019). Characterization and comparison of PZT powder synthesis by solid state and sol gel methods. Iranian Journal of Physics Research, 12(2), 185-190.
28. Pakizeh, Esmaeil & Deylami, Z. (2018). Investigations of structural, electronic and thermal properties of GaAs nanosheets. 5th Conference on Crystal Growth.
29. Pakizeh, Esmaeil (2018). Investigation of electronic and magnetic properties of the Fe?TiN full-Heusler alloy. 3rd Iranian Computational Physics Conference.
30. Pakizeh, Esmaeil (2018). Optical and electrical properties study of Co?VP half-metallic alloy. 3rd Iranian Computational Physics Conference.
31. Pakizeh, Esmaeil & Moradi, M. (2018). Effect of particle size on the optical properties of lead zirconate titanate nanopowders. Journal of the American Ceramic Society, 101(12), 5335-5345.
32. Pakizeh, Esmaeil & Moradi, M. (2018). Kramers–Kronig method for determination of optical properties of PZT nanotubes fabricated by sol–gel method and porous anodic alumina with high aspect ratio. International Journal of Modern Physics B, 32(08), 1850096.
33. Behzadi, F., Saievar-Iranizad, E. & Pakizeh, Esmaeil (2018). Optical study on single-layer photoluminescent graphene oxide nanosheets through a simple and green hydrothermal method. Journal of Photochemistry and Photobiology A: Chemistry, 364, 595-601.
34. Pakizeh, Esmaeil & Khoshnudkhu, F. (2015). Strengthening plastic crystal electrolyte for use in lithium battery. 2nd electronic conference on recent research in science and technology.
35. Pakizeh, Esmaeil & Moradi, M. (2014). Synthesize of PZT nanotube by sol-gel membrane process with high aspect ratio. Proceedings of the 5th International Conference on Nanostructures (ICNS5).
36. Pakizeh, Esmaeil, Moradi, M. & Ahmadi, A. (2014). Effect of sol–gel pH on XRD peak broadening, lattice strain, ferroelectric domain orientation, and optical bandgap of nanocrystalline Pb1.1 (Zr0.52Ti0.48) O3. Journal of Physics and Chemistry of Solids, 75(2), 174-181.
37. Pakizeh, Esmaeil, Moradi, M., Barati, M. & Ahmadi, A. (2013). Synthesize and characterization of PZT nanopowder using sol gel method in acidic and alkaline environments and investigation of optical properties. 11th Conference on Condensed Matter.
38. Moradia, M., Pakizeh, Esmaeil, Ebrahimzadeha, Z. & Hosseinc, G. S. (2013). Synthesis and characterization of Fe-PZT nanopowders by dry and wet chemical sol-gel.
39. Pakizeh, Esmaeil & Moradi, M. (2012). Preparation of PZT nanopowder in morphotropic phase boundary. International Congress on Nanoscience & Nanotechnology (ICNN2012).
40. Pakizeh, Esmaeil, Hosseini, S. M., Kompany, A. & Ghasemifard, M. (2010). Synthesis and optical characterization of pyroelectric nanopowders based on PZT (95/5). International Journal of Nanoscience, 9(03), 193-199.
41. Pakizeh, Esmaeil & Khorrami, Gh. (2009). Synthesis and comparison of structure and optical characterization of PZT ceramics by traditional and sol gel method. 9th Conference on Condensed Matter.
42. Ebrahimzadeh, Z., Moradi, M. & Pakizeh, Esmaeil. Structural characterization of Fe-PZT and investigation of their physical properties.