Hybrid ab initio QM/MM simulation of N-methylacetamide in aqueous solution

Keyphrases

• Quantum Mechanical 100%
• Aqueous Solution 100%
• Mechanical Simulation 100%
• N-methylacetamide 100%
• Solute 66%
• Charge Polarization 66%
• TIP3P 66%
• Ab Initio Methods 33%
• Monte Carlo Method 33%
• Population Analysis 33%
• Interaction Energy 33%
• Polarization Effect 33%
• Ab Initio Hartree-Fock 33%
• Hartree-Fock Theory 33%
• Quantum Mechanical Calculations 33%
• Molecular Mechanical Calculation 33%
• Solute-solvent Interactions 33%
• Liquid Simulation 33%
• Hybrid Quantum 33%
• Austin Model 1 33%
• Polarization Energy 33%

Chemistry

• N-Methylacetamide 100%
• Aqueous Solution 100%
• Solution 100%
• AM1 Calculation 33%
• Calculation Method 33%

Material Science

• Solution 100%
• Ab Initio Method 50%