Metal-organic frameworks (MOFs) are unique materials with unparalleled potential in
various domains ranging from catalysis to gas storage. The captivating synergy between …

This study employs density functional theory (DFT) and density functional tight-binding
theory (DFTB) to determine the adsorption properties of carbon dioxide (CO 2), methane …

Cyanogen halides are a group of highly toxic and colorless compounds. Their presence in
the environment and direct contact with these compounds can be dangerous. So finding a …

The ever-increasing consumption of fossil fuels to meet up with the global economic and
industrial energy needs has led to climatic change due to uncontrollable emission of a major …

Compared with carbon nanocones, Boron Nitride Nanocones (BNNCs) are characterized by
different physical, chemical, and electronic properties. Since BNNCs are in three types of …

خواص فیزیکی، شیمیایی و الکترونی نانومخروط‌ های بورنیترید با نانومخروط‌ های کربنی
متفاوت است، به‌طوری که نانومخروط‌ های بورنیترید دارای سه نوع پیوند کووالانسی در نانومخروط‌ های …‎