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Low-dimensional carbon-based (LDC) materials have attracted extensive research attention in electrocatalysis because of their unique advantages such as structural diversity, low cost, and chemical ...

Using First-principles calculations, we have studied the structural, electronic and elastic properties of Nb4AlC3, a new compound belonging to the MAX phases. Geometrical optimization of the unit cell ...

Molecular Simulation Laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran Computational Nanomaterials Research Group (CNRG), Azarbaijan Shahid Madani University, Tabriz, Iran Department ...

Simulation for medical and healthcare applications, although still in a relatively nascent stage of development, already has a history that can inform the process of further research and dissemination ...

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A polarizability (α) based new scale of electronegativity (χ) is proposed. The basic algorithm is suggested by exploiting the fact that both polarizability and electronegativity are periodic ...