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Khalafi, Hossein and Ahmadi, Sara and Kotena, Zahrabatoul Mosapour (2022) First-principles study of the adsorption behavior of Octyl-beta-D-xyloside surfactant on pristine Al12N12 and B12N12 nanocages. Journal of Molecular Structure, 1247. ISSN 0022-2860, DOI https://doi.org/10.1016/j.molstruc.2021.131360.
Kotena, Zahrabatoul Mosapour and Razi, Mozhan and Ahmadi, Sara (2021) Evaluation of hydrogen bonds formation in the selected rare sugars based on 6-31G*and 6-311++ G(d,p) basis sets. Journal of Molecular Modeling, 27 (11). ISSN 1610-2940, DOI https://doi.org/10.1007/s00894-021-04916-9.
Dehghan, Mahmood Reza and Ahmadi, Sara and Kotena, Zahrabatoul Mosapour (2021) Adsorption behaviors of carbon monoxide (CO) over aromatic magnesium nanoclusters: a DFT study. Structural Chemistry, 32 (5). pp. 1949-1960. ISSN 1040-0400, DOI https://doi.org/10.1007/s11224-021-01770-6.
Dehghan, Mahmood Reza and Ahmadi, Sara and Kotena, Zahrabatoul Mosapour and Niakousari, Mehrdad (2021) A computational study of N-2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters. Journal of Molecular Graphics & Modelling, 105. ISSN 1093-3263, DOI https://doi.org/10.1016/j.jmgm.2021.107862.
Aghaee, Maryam and Mohammadi, Khosro and Hayati, Payam and Ahmadi, Sara and Yazdian, Fatemeh and Gutierrez, Angel and Rouhani, Shamila and Msagati, Titus A. M. (2021) Morphology design and control of a novel 3D potassium metal-organic coordination polymer compound: Crystallography, DFT, thermal, and biological studies. Journal of Molecular Structure, 1228. ISSN 0022-2860, DOI https://doi.org/10.1016/j.molstruc.2020.129434.
