Hybrid quantum mechanics/molecular mechanics investigation of (salen)Mn for use in metal-organic frameworks

Chemistry

• Salen 100%
• Enantioselectivity 50%
• Quantum Mechanics 50%
• Metal Organic Framework 33%
• Molecular Mechanic 33%
• Procedure 33%
• Reactivity 33%
• Correlation 33%
• Catalyst 33%
• Ligand 16%
• Force Field 16%
• Molecular Mechanics Calculation 16%

INIS

• quantum mechanics 50%
• mechanics 50%
• hybrids 33%
• correlations 33%
• catalysts 33%
• organometallic compounds 33%
• reactivity 33%
• capture 16%
• screening 16%
• prediction 16%
• constraints 16%
• investigations 16%
• ligands 16%
• coupling 16%
• electrostatics 16%
• point charge 16%