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Page 1
Structural and charge transfer properties of ion intercalated 2D and bulk ice.
Ghasemi S, Ketabi SA, Neek-Amal M. Ghasemi S, et al. J Chem Phys. 2022 Oct 21;157(15):154704. doi: 10.1063/5.0120466. J Chem Phys. 2022. PMID: 36272775
We found that (i) the nanochannel size and ionic radius are two important factors that control the spatial distribution of hydrated ions, (ii) the alkali metal and halide ions are located in the center of the graphene-made nanochannel of size 6.5 A, whereas in the nanochannel wi …
We found that (i) the nanochannel size and ionic radius are two important factors that control the spatial distribution of hydrated ions, (i …
An innovative process for efficient automated optimizing IMRT knowledge-based planning (KBP).
Yousefi A, Ketabi S, Moreno AC, Abedi I, Kim Y, Gholami S. Yousefi A, et al. Med Phys. 2025 Sep;52(9):e18055. doi: 10.1002/mp.18055. Med Phys. 2025. PMID: 40849878
Additionally, the hybrid ultra-heuristic ABC-K-Means technique was developed for voxel clustering. All models and techniques have been run on the data of 30 patients with head and neck cancer from a recently published real dataset, Open-KBP. ...SVSIDB achieved an 81.3% cli …
Additionally, the hybrid ultra-heuristic ABC-K-Means technique was developed for voxel clustering. All models and techniques have bee …
Hydrogen storage efficiency of Fe doped carbon nanotubes: molecular simulation study.
Baghai B, Ketabi S. Baghai B, et al. RSC Adv. 2024 Mar 22;14(14):9763-9780. doi: 10.1039/d3ra08382a. eCollection 2024 Mar 20. RSC Adv. 2024. PMID: 38525065 Free PMC article.
To evaluate the safety of the system, the use of N(2) as a dilution agent was investigated by examining the hydrogen uptake of FeCNT from pure and H(2)/N(2) mixtures at 300 K. The results showed that the addition of N(2) to the environment had no significant effect on FeCN …
To evaluate the safety of the system, the use of N(2) as a dilution agent was investigated by examining the hydrogen uptake of FeCNT from pu …
The effect of pressure-induced structural transition on exchange interaction function and electronic structure in Gd-element.
Kamali Sarvestani N, Yazdani A, Ketabi SA. Kamali Sarvestani N, et al. Phys Chem Chem Phys. 2014 Dec 7;16(45):25191-8. doi: 10.1039/c4cp04242e. Phys Chem Chem Phys. 2014. PMID: 25333570
We observed the leakage of d orbitals into f orbitals in the electronic structure of the Gd rhombohedral phase, as well as the coincidence of all three principal directions in the eigenvalue (lambdamin(K)). Both phenomena can predict the appearance of Kondo-like behavior i …
We observed the leakage of d orbitals into f orbitals in the electronic structure of the Gd rhombohedral phase, as well as the coincidence o …
Solvation free energies of glutamate and its metal complexes: a computer simulation study.
Ketabi S, Haeri HH, Hashemianzadeh SM. Ketabi S, et al. J Mol Model. 2011 Apr;17(4):889-98. doi: 10.1007/s00894-010-0776-7. Epub 2010 Jul 1. J Mol Model. 2011. PMID: 20593213
The Glutamate and its meal ion compounds (Ca(2+), Na(+), K(+) and Li(+)) were first modeled by ab initio calculations and then Monte Carlo simulation was used to calculate solvation free energies and also the complexes free energies for the related structures. ...
The Glutamate and its meal ion compounds (Ca(2+), Na(+), K(+) and Li(+)) were first modeled by ab initio calculations and then Monte …