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Mahdi Rezaei-Sameti

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Condensed matter modelling and density functional theory

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|Feb 15, 2026

Computational Study of Pristine, Al- and P-Doped B<sub>12</sub>N<sub>12</sub> Nanocages for BrCN Adsorption and Detection under Electrostatic Fields Using Density Functional Theory, Time-Dependent-Density Functional Theory, and Reduced Density Gradient.

Rezvan Alvand, Mahdi Rezaei-Sameti, Reza Rajaie Khorasani

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