First-principles calculations of structural, electronic, vibrational, and magnetic properties of C₆₀ and C₄₈N₁₂: A comparative study

Chemistry

• Structure 100%
• First Principle 100%
• Electronic Property 100%
• Magnetic Property 100%
• Ab Initio Calculation 100%
• NMR Spectroscopy 50%
• Density Functional Theory 50%
• Polarizability 50%
• Vibrational Frequency 50%
• Hyperpolarizability 50%
• DFT-B3LYP Calculation 50%
• Electron Correlation 50%

Keyphrases

• Azafullerenes 100%
• Electron Correlation 50%
• Linear Polarizability 50%
• IR Intensities 50%
• NMR Shielding Tensors 50%
• Hybrid DFT 50%