Importance of Lattice Constants in QM/MM Calculations on Metal-Organic Frameworks

Engineering & Materials Science

• Metal-Organic Frameworks 100%
• Lattice constants 91%
• Reaction intermediates 18%
• Catalysis 13%
• Catalyst supports 13%
• Chemical properties 11%
• Crystalline materials 10%
• Molecules 10%
• Methane 9%
• Physical properties 9%
• Experiments 3%

Chemical Compounds

• Lattice Constant 68%
• Metal Organic Framework 53%
• Quantum Mechanical Method 13%
• Borylation 13%
• Reaction Intermediate 10%
• Methane 8%
• Catalysis 6%
• Simulation 6%
• Diffusion 6%
• Catalyst 4%
• Molecule 3%
• Application 3%

Physics & Astronomy

• metals 31%
• reaction intermediates 15%
• lessons learned 14%
• interactions 12%
• catalysis 11%
• chemical properties 10%
• complement 10%
• catalysts 9%
• methane 9%
• physical properties 8%
• molecules 5%
• electronics 5%
• simulation 3%